********************************************************************** 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 ************************ 2015-10-28 13:24:37 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 0 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=0 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 13:24:37 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 15 Number of restricted diagrams in T^2 equations: 37 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 8.5630E+11 Probable CPU time per iteration step (hours): 8.56 Required memory (Mbytes): 140960.0 Number of intermediates: 266 Number of intermediates to be stored: 71 Length of intermediate file (Mbytes): 6356.1 ************************ 2015-10-28 13:24:37 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 18 Number of beta electrons: 0 Number of active particles: 0 Number of active holes: 18 z-component of spin: 9.0 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: 3096 Number of 2 -fold excitations: 2250018 Number of 3 -fold excitations: 0 Total number of configurations: 2253115 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 3876.1 Length of dipole integral file (Mbytes): 7328.1 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 3685.9496 9943.8103 Integer: 116.5956 Total: 3802.5452 10060.4059 ************************ 2015-10-28 13:24:44 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 18 Number of active particles: 0 Number of active holes: 18 z-component of spin: 9.0 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: 3096 Number of 2-fold excitations: 2250018 Number of 3-fold excitations: 0 Total number of determinants: 2253115 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 3876.1 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5592.475956016014 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7328.1 Property value for ref. det., X-DIP: 0.000000000044 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Corrupted initial guess! Invalid symmetry! Fatal error in mrcc. Program will stop. ************************ 2015-10-28 13:27:57 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 13:36:28 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 0 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=0 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 13:36:28 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-10-28 13:36:28 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 0 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.4938 Total: 167.9270 10058.3041 ************************ 2015-10-28 13:36:31 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 0 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-10-28 13:37:43 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 13:39:54 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 0 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=0 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 13:39:54 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 15 Number of restricted diagrams in T^2 equations: 37 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 8.5630E+11 Probable CPU time per iteration step (hours): 8.56 Required memory (Mbytes): 140960.0 Number of intermediates: 266 Number of intermediates to be stored: 71 Length of intermediate file (Mbytes): 6356.1 ************************ 2015-10-28 13:39:54 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 0 Number of active holes: 18 z-component of spin: 9.5 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: 3078 Number of 2 -fold excitations: 2223855 Number of 3 -fold excitations: 0 Total number of configurations: 2226934 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 3802.4 Length of dipole integral file (Mbytes): 7174.1 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 3602.9465 9943.8103 Integer: 114.6059 Total: 3717.5524 10058.4162 ************************ 2015-10-28 13:39:54 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 0 Number of active holes: 18 z-component of spin: 9.5 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: 3078 Number of 2-fold excitations: 2223855 Number of 3-fold excitations: 0 Total number of determinants: 2226934 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 3802.4 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5592.759740140176 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7174.1 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Fatal error in mrcc. Program will stop. ************************ 2015-10-28 13:41:04 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 13:43:07 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 0 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=0 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 13:43:07 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-10-28 13:43:07 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 0 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.4938 Total: 167.9270 10058.3041 ************************ 2015-10-28 13:43:10 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 0 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-10-28 13:43:53 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 13:58:36 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 maxact=on 1 2 0 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=0 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 13:58:36 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 38 Number of diagrams in T^3 equations: 54 Number of diagrams in T^4 equations: 81 Number of diagrams in T^5 equations: 106 Number of diagrams in T^6 equations: 142 Number of diagrams in T^7 equations: 176 Number of diagrams in T^8 equations: 222 Number of diagrams in T^9 equations: 266 Number of diagrams in T^10 equations: 323 Number of diagrams in T^11 equations: 378 Number of diagrams in T^12 equations: 447 Number of diagrams in T^13 equations: 514 Number of diagrams in T^14 equations: 596 Number of diagrams in T^15 equations: 676 Number of diagrams in T^16 equations: 772 Number of diagrams in T^17 equations: 865 Number of diagrams in T^18 equations: 970 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Number of restricted diagrams in T^4 equations: 0 Number of restricted diagrams in T^5 equations: 0 Number of restricted diagrams in T^6 equations: 0 Number of restricted diagrams in T^7 equations: 0 Number of restricted diagrams in T^8 equations: 0 Number of restricted diagrams in T^9 equations: 0 Number of restricted diagrams in T^10 equations: 0 Number of restricted diagrams in T^11 equations: 0 Number of restricted diagrams in T^12 equations: 0 Number of restricted diagrams in T^13 equations: 0 Number of restricted diagrams in T^14 equations: 0 Number of restricted diagrams in T^15 equations: 0 Number of restricted diagrams in T^16 equations: 0 Number of restricted diagrams in T^17 equations: 0 Number of restricted diagrams in T^18 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-10-28 13:58:37 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 171 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Fatal error in xmrcc. Program will stop. ************************ 2015-10-28 14:12:41 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 16:18:57 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 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 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 maxact=on 1 2 0 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=0 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 16:18:57 ************************* Executing goldstone... Generation of MRCC 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: 38 Number of diagrams in T^3 equations: 54 Number of diagrams in T^4 equations: 80 Number of diagrams in T^5 equations: 99 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 429 Number of restricted diagrams in T^2 equations: 3070 Number of restricted diagrams in T^3 equations: 0 Number of restricted diagrams in T^4 equations: 12694 Number of restricted diagrams in T^5 equations: 7228 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 5.0571E+14 Probable CPU time per iteration step (hours): 5057.15 Required memory (Mbytes): 994187.2 Number of intermediates: 182541 Number of intermediates to be stored: 18168 Length of intermediate file (Mbytes): 2306941.3 ************************ 2015-10-28 16:21:54 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 0 Number of 4 -fold excitations: 2385647264 Number of 5 -fold excitations: 537365920 Total number of configurations: 2925501919 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 3402709.8 Length of dipole integral file (Mbytes): 7323.3 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 81995.5323 81995.5361 Integer: 1043.2346 Total: 83038.7669 83038.7708 ************************ 2015-10-28 16:22:10 ************************* Executing mrcc... ********************************************************************** LR-MRCCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of81995.5 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 0 Number of 4-fold excitations: 2385647264 Number of 5-fold excitations: 537365920 Total number of determinants: 2925501919 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 3402709.8 Fatal error in mrcc. Program will stop. ************************ 2015-10-28 16:56:22 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 16:58:10 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 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 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 maxact=on 1 2 0 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 16:58:11 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 429 Number of restricted diagrams in T^2 equations: 3045 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 8.6038E+11 Probable CPU time per iteration step (hours): 8.60 Required memory (Mbytes): 140960.0 Number of intermediates: 17217 Number of intermediates to be stored: 3294 Length of intermediate file (Mbytes): 8144.0 ************************ 2015-10-28 16:58:23 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 0 Total number of configurations: 2488735 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 6449.3 Length of dipole integral file (Mbytes): 7323.3 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 3422.8457 9943.8103 Integer: 120.9280 Total: 3543.7737 10064.7383 ************************ 2015-10-28 16:59:10 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 0 Total number of determinants: 2488735 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 6449.3 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.3 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.85969354 CPU time [min]: 5.885 Wall time [min]: 8.084 Iteration 1 CC energy: -5593.56802612 Energy decrease: 0.52450185 ====================================================================== Norm of residual vector: 0.25814317 CPU time [min]: 10.917 Wall time [min]: 13.117 Iteration 2 CC energy: -5593.52583271 Energy decrease: 0.04219340 ====================================================================== Norm of residual vector: 0.04843614 CPU time [min]: 16.022 Wall time [min]: 18.224 Iteration 3 CC energy: -5593.53288729 Energy decrease: 0.00705457 ====================================================================== Norm of residual vector: 0.01146764 CPU time [min]: 21.149 Wall time [min]: 23.352 Iteration 4 CC energy: -5593.53366965 Energy decrease: 0.00078236 ====================================================================== Norm of residual vector: 0.00255631 CPU time [min]: 26.285 Wall time [min]: 28.489 Iteration 5 CC energy: -5593.53352731 Energy decrease: 0.00014234 ====================================================================== Norm of residual vector: 0.00056993 CPU time [min]: 31.387 Wall time [min]: 33.592 Iteration 6 CC energy: -5593.53346268 Energy decrease: 0.00006463 ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-10-28 17:33:47 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 17:34:20 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 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 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 maxact=on 1 2 1 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 17:34:21 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 429 Number of restricted diagrams in T^2 equations: 3045 Number of restricted diagrams in T^3 equations: 1277 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 8.6121E+11 Probable CPU time per iteration step (hours): 8.61 Required memory (Mbytes): 140960.0 Number of intermediates: 25770 Number of intermediates to be stored: 4626 Length of intermediate file (Mbytes): 8382.3 ************************ 2015-10-28 17:34:27 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 2873 Total number of configurations: 2491608 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 6846.4 Length of dipole integral file (Mbytes): 7323.3 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 3422.8457 9943.8103 Integer: 124.0010 Total: 3546.8467 10067.8113 ************************ 2015-10-28 17:34:32 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 2873 Total number of determinants: 2491608 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 6846.4 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.3 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.85969354 CPU time [min]: 6.143 Wall time [min]: 6.144 Iteration 1 CC energy: -5593.56802612 Energy decrease: 0.52450185 ====================================================================== Norm of residual vector: 0.25815128 CPU time [min]: 11.632 Wall time [min]: 11.642 Iteration 2 CC energy: -5593.52583286 Energy decrease: 0.04219325 ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-10-28 17:51:19 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-28 17:51:51 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 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 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-28 17:51:52 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 429 Number of restricted diagrams in T^2 equations: 3045 Number of restricted diagrams in T^3 equations: 5413 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.5745E+12 Probable CPU time per iteration step (hours): 15.74 Required memory (Mbytes): 140960.0 Number of intermediates: 54176 Number of intermediates to be stored: 7630 Length of intermediate file (Mbytes): 13997.7 ************************ 2015-10-28 17:52:11 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 8254129 Total number of configurations: 10742864 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 17893.0 Length of dipole integral file (Mbytes): 7323.3 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 4356.4085 9943.8103 Integer: 134.2032 Total: 4490.6117 10078.0135 ************************ 2015-10-28 17:52:17 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 8254129 Total number of determinants: 10742864 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 17893.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.3 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.85969354 CPU time [min]: 18.068 Wall time [min]: 18.278 Iteration 1 CC energy: -5593.56802612 Energy decrease: 0.52450185 ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-10-28 18:18:11 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-10-29 10:48:32 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 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 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-29 10:48:32 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 429 Number of restricted diagrams in T^2 equations: 3045 Number of restricted diagrams in T^3 equations: 5413 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.5745E+12 Probable CPU time per iteration step (hours): 15.74 Required memory (Mbytes): 140960.0 Number of intermediates: 54176 Number of intermediates to be stored: 7630 Length of intermediate file (Mbytes): 13997.7 ************************ 2015-10-29 10:48:53 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 8254129 Total number of configurations: 10742864 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 17893.0 Length of dipole integral file (Mbytes): 7323.3 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 4356.4085 9943.8103 Integer: 134.2032 Total: 4490.6117 10078.0135 ************************ 2015-10-29 10:48:57 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 8254129 Total number of determinants: 10742864 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 17893.0 Reading integral list from files MRCONEE and MDCINT... ********************************************************************** 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 ************************ 2015-10-29 10:50:35 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 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 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-10-29 10:50:35 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 429 Number of restricted diagrams in T^2 equations: 3045 Number of restricted diagrams in T^3 equations: 5413 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.5745E+12 Probable CPU time per iteration step (hours): 15.74 Required memory (Mbytes): 140960.0 Number of intermediates: 54176 Number of intermediates to be stored: 7630 Length of intermediate file (Mbytes): 13997.7 ************************ 2015-10-29 10:50:58 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 8254129 Total number of configurations: 10742864 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 17893.0 Length of dipole integral file (Mbytes): 7323.3 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 10075.1719 15662.5737 Integer: 134.2032 Total: 10209.3751 15796.7769 ************************ 2015-10-29 10:51:03 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of15662.6 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 8254129 Total number of determinants: 10742864 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 17893.0 Sorting integrals... Reading integral list from files MRCONEE and MDCINT... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.3 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Fatal error in mrcc. Program will stop. ************************ 2015-10-29 10:51:36 ************************* Error at the termination of mrcc. ********************************************************************** Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.3 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.85969354 CPU time [min]: 34.867 Wall time [min]: 15.515 Iteration 1 CC energy: -5593.56802612 Energy decrease: 0.52450185 ====================================================================== Norm of residual vector: 0.26268933 CPU time [min]: 71.771 Wall time [min]: 28.584 Iteration 2 CC energy: -5593.52586454 Energy decrease: 0.04216158 ====================================================================== Norm of residual vector: 0.05041568 CPU time [min]: 112.979 Wall time [min]: 41.771 Iteration 3 CC energy: -5593.53321357 Energy decrease: 0.00734903 ====================================================================== Norm of residual vector: 0.01295012 CPU time [min]: 154.941 Wall time [min]: 53.476 Iteration 4 CC energy: -5593.53414600 Energy decrease: 0.00093243 ====================================================================== Norm of residual vector: 0.00309538 CPU time [min]: 197.644 Wall time [min]: 64.785 Iteration 5 CC energy: -5593.53400780 Energy decrease: 0.00013820 ====================================================================== Norm of residual vector: 0.00077117 CPU time [min]: 240.390 Wall time [min]: 76.123 Iteration 6 CC energy: -5593.53394110 Energy decrease: 0.00006670 ====================================================================== Norm of residual vector: 0.00023208 CPU time [min]: 283.312 Wall time [min]: 87.464 Iteration 7 CC energy: -5593.53394647 Energy decrease: 0.00000537 ====================================================================== Norm of residual vector: 0.00007323 CPU time [min]: 326.208 Wall time [min]: 98.810 Iteration 8 CC energy: -5593.53395167 Energy decrease: 0.00000520 ====================================================================== Norm of residual vector: 0.00001615 CPU time [min]: 369.027 Wall time [min]: 110.132 Iteration 9 CC energy: -5593.53395121 Energy decrease: 0.00000046 ====================================================================== Norm of residual vector: 0.00000470 CPU time [min]: 412.348 Wall time [min]: 121.554 Iteration 10 CC energy: -5593.53395122 Energy decrease: 2.0500E-09 ====================================================================== Norm of residual vector: 0.00000209 CPU time [min]: 455.615 Wall time [min]: 132.978 Iteration 11 CC energy: -5593.53395126 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00000088 CPU time [min]: 497.839 Wall time [min]: 144.358 Iteration 12 CC energy: -5593.53395123 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000032 CPU time [min]: 540.246 Wall time [min]: 155.834 Iteration 13 CC energy: -5593.53395123 Energy decrease: 1.6607E-09 ====================================================================== Norm of residual vector: 0.00000010 CPU time [min]: 582.505 Wall time [min]: 167.228 Iteration 14 CC energy: -5593.53395124 Energy decrease: 3.6371E-09 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 625.024 Wall time [min]: 178.673 Iteration 15 CC energy: -5593.53395124 Energy decrease: 2.0373E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 666.562 Wall time [min]: 189.929 Iteration 16 CC energy: -5593.53395124 Energy decrease: 2.2646E-10 ====================================================================== Iteration has converged in 16 steps. Final results: Total CCSDT energy [au]: -5593.533951236489 Spin multiplicity: 2 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 1.85818076 CPU time [min]: 739.088 Wall time [min]: 208.090 Iteration 1 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.50988208 CPU time [min]: 814.927 Wall time [min]: 228.172 Iteration 2 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.05306517 CPU time [min]: 913.954 Wall time [min]: 251.005 Iteration 3 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01414620 CPU time [min]: 1014.098 Wall time [min]: 273.842 Iteration 4 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00255490 CPU time [min]: 1114.595 Wall time [min]: 296.742 Iteration 5 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00056344 CPU time [min]: 1218.944 Wall time [min]: 320.540 Iteration 6 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00012420 CPU time [min]: 1322.637 Wall time [min]: 344.758 Iteration 7 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00004072 CPU time [min]: 1424.382 Wall time [min]: 368.597 Iteration 8 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001286 CPU time [min]: 1534.967 Wall time [min]: 394.693 Iteration 9 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000394 CPU time [min]: 1646.084 Wall time [min]: 421.686 Iteration 10 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000129 CPU time [min]: 1747.280 Wall time [min]: 445.393 Iteration 11 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000034 CPU time [min]: 1840.400 Wall time [min]: 464.541 Iteration 12 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000021 CPU time [min]: 1956.541 Wall time [min]: 492.702 Iteration 13 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000005 CPU time [min]: 2063.502 Wall time [min]: 516.555 Iteration 14 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 2171.298 Wall time [min]: 541.855 Iteration 15 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.9277E-09 CPU time [min]: 2287.262 Wall time [min]: 570.019 Iteration 16 CI energy: -5593.53395124 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 16 steps. Final results: Total CCSDT energy [au]: -5593.533951236489 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.33627532 Convergence: 1.00000000 CPU time [min]: 2365.864 Wall time [min]: 590.339 Iteration 1 CI energy: -5593.29812449 Energy decrease: 0.23582675 ====================================================================== Norm of residual vector: 0.10411087 Convergence: 0.13379803 CPU time [min]: 2446.515 Wall time [min]: 610.564 Iteration 2 CI energy: -5593.33441447 Energy decrease: 0.03628998 ====================================================================== Norm of residual vector: 0.03567605 Convergence: 0.08222973 CPU time [min]: 2529.111 Wall time [min]: 632.076 Iteration 3 CI energy: -5593.33439189 Energy decrease: 0.00002258 ====================================================================== Norm of residual vector: 0.03548915 Convergence: 0.02523755 CPU time [min]: 2611.913 Wall time [min]: 653.991 Iteration 4 CI energy: -5593.33443442 Energy decrease: 0.00004253 ====================================================================== Norm of residual vector: 0.01620438 Convergence: 0.02832826 CPU time [min]: 2692.509 Wall time [min]: 674.538 Iteration 5 CI energy: -5593.33402205 Energy decrease: 0.00041237 ====================================================================== Norm of residual vector: 0.00469149 Convergence: 0.00643203 CPU time [min]: 2780.121 Wall time [min]: 697.206 Iteration 6 CI energy: -5593.33473532 Energy decrease: 0.00071327 ====================================================================== Norm of residual vector: 0.00196499 Convergence: 0.00222694 CPU time [min]: 2869.705 Wall time [min]: 721.152 Iteration 7 CI energy: -5593.33487147 Energy decrease: 0.00013615 ====================================================================== Norm of residual vector: 0.00116649 Convergence: 0.00176336 CPU time [min]: 2951.618 Wall time [min]: 741.800 Iteration 8 CI energy: -5593.33483835 Energy decrease: 0.00003312 ====================================================================== Norm of residual vector: 0.00116906 Convergence: 0.00019037 CPU time [min]: 3033.107 Wall time [min]: 762.178 Iteration 9 CI energy: -5593.33483894 Energy decrease: 0.00000059 ====================================================================== Norm of residual vector: 0.00070503 Convergence: 0.00074658 CPU time [min]: 3115.079 Wall time [min]: 782.676 Iteration 10 CI energy: -5593.33480522 Energy decrease: 0.00003372 ====================================================================== Norm of residual vector: 0.00036887 Convergence: 0.00044294 CPU time [min]: 3197.639 Wall time [min]: 803.228 Iteration 11 CI energy: -5593.33481927 Energy decrease: 0.00001405 ====================================================================== Norm of residual vector: 0.00013882 Convergence: 0.00016995 CPU time [min]: 3280.678 Wall time [min]: 824.002 Iteration 12 CI energy: -5593.33482059 Energy decrease: 0.00000132 ====================================================================== Norm of residual vector: 0.00005164 Convergence: 0.00006481 CPU time [min]: 3363.500 Wall time [min]: 844.611 Iteration 13 CI energy: -5593.33481682 Energy decrease: 0.00000377 ====================================================================== Norm of residual vector: 0.00002035 Convergence: 0.00002588 CPU time [min]: 3433.170 Wall time [min]: 860.254 Iteration 14 CI energy: -5593.33481691 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 0.00000792 Convergence: 0.00000958 CPU time [min]: 3499.297 Wall time [min]: 874.344 Iteration 15 CI energy: -5593.33481763 Energy decrease: 0.00000072 ====================================================================== Norm of residual vector: 0.00000260 Convergence: 0.00000329 CPU time [min]: 3565.280 Wall time [min]: 888.444 Iteration 16 CI energy: -5593.33481774 Energy decrease: 0.00000011 ====================================================================== Norm of residual vector: 0.00000087 Convergence: 0.00000112 CPU time [min]: 3643.053 Wall time [min]: 906.536 Iteration 17 CI energy: -5593.33481761 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00000037 Convergence: 0.00000043 CPU time [min]: 3726.857 Wall time [min]: 927.339 Iteration 18 CI energy: -5593.33481759 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000017 Convergence: 0.00000019 CPU time [min]: 3808.108 Wall time [min]: 947.359 Iteration 19 CI energy: -5593.33481760 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000011 Convergence: 0.00000011 CPU time [min]: 3874.653 Wall time [min]: 961.469 Iteration 20 CI energy: -5593.33481760 Energy decrease: 4.2392E-09 ====================================================================== Norm of residual vector: 0.00000006 Convergence: 0.00000007 CPU time [min]: 3941.301 Wall time [min]: 975.584 Iteration 21 CI energy: -5593.33481760 Energy decrease: 3.3424E-09 ====================================================================== Norm of residual vector: 0.00000003 Convergence: 0.00000003 CPU time [min]: 4008.056 Wall time [min]: 989.723 Iteration 22 CI energy: -5593.33481760 Energy decrease: 7.6943E-10 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.3186E-08 CPU time [min]: 4079.751 Wall time [min]: 1005.283 Iteration 23 CI energy: -5593.33481760 Energy decrease: 6.8576E-10 ====================================================================== Iteration has converged in 23 steps. Final results: Total LR-CCSDT energy [au]: -5593.334817599231 Excitation energy [eV]: 5.4187 Excitation energy [cm^-1]: 43704.78 Absorption wavelength [nm]: 228.81 Spin multiplicity: 2 Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... Starting left-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 1.76713309 CPU time [min]: 4494.492 Wall time [min]: 1091.585 Iteration 1 CI energy: -5593.33828229 Energy decrease: 0.29475803 ====================================================================== Norm of residual vector: 0.47038848 CPU time [min]: 4612.109 Wall time [min]: 1120.222 Iteration 2 CI energy: -5593.35863868 Energy decrease: 0.02035639 ====================================================================== Norm of residual vector: 0.47605271 CPU time [min]: 4729.809 Wall time [min]: 1148.806 Iteration 3 CI energy: -5593.36296578 Energy decrease: 0.00432709 ====================================================================== Norm of residual vector: 0.42049273 CPU time [min]: 4834.713 Wall time [min]: 1171.628 Iteration 4 CI energy: -5593.35173055 Energy decrease: 0.01123523 ====================================================================== Norm of residual vector: 0.25265672 CPU time [min]: 4929.672 Wall time [min]: 1190.985 Iteration 5 CI energy: -5593.33507748 Energy decrease: 0.01665307 ====================================================================== Norm of residual vector: 0.02637405 CPU time [min]: 5024.464 Wall time [min]: 1210.316 Iteration 6 CI energy: -5593.33483299 Energy decrease: 0.00024449 ====================================================================== Norm of residual vector: 0.00745772 CPU time [min]: 5119.508 Wall time [min]: 1229.704 Iteration 7 CI energy: -5593.33481701 Energy decrease: 0.00001598 ====================================================================== Norm of residual vector: 0.00211078 CPU time [min]: 5219.483 Wall time [min]: 1251.137 Iteration 8 CI energy: -5593.33481655 Energy decrease: 0.00000046 ====================================================================== Norm of residual vector: 0.00185488 CPU time [min]: 5336.087 Wall time [min]: 1279.372 Iteration 9 CI energy: -5593.33481160 Energy decrease: 0.00000495 ====================================================================== Norm of residual vector: 0.00113110 CPU time [min]: 5454.063 Wall time [min]: 1307.967 Iteration 10 CI energy: -5593.33481872 Energy decrease: 0.00000712 ====================================================================== Norm of residual vector: 0.00061537 CPU time [min]: 5570.484 Wall time [min]: 1336.108 Iteration 11 CI energy: -5593.33481992 Energy decrease: 0.00000120 ====================================================================== Norm of residual vector: 0.00040530 CPU time [min]: 5688.057 Wall time [min]: 1364.464 Iteration 12 CI energy: -5593.33481776 Energy decrease: 0.00000216 ====================================================================== Norm of residual vector: 0.00015249 CPU time [min]: 5806.719 Wall time [min]: 1393.074 Iteration 13 CI energy: -5593.33481771 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00006247 CPU time [min]: 5925.816 Wall time [min]: 1421.935 Iteration 14 CI energy: -5593.33481767 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: 0.00002152 CPU time [min]: 6044.202 Wall time [min]: 1450.472 Iteration 15 CI energy: -5593.33481761 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00000909 CPU time [min]: 6163.486 Wall time [min]: 1479.292 Iteration 16 CI energy: -5593.33481759 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000295 CPU time [min]: 6280.790 Wall time [min]: 1508.294 Iteration 17 CI energy: -5593.33481760 Energy decrease: 3.8635E-09 ====================================================================== Norm of residual vector: 0.00000111 CPU time [min]: 6399.144 Wall time [min]: 1537.492 Iteration 18 CI energy: -5593.33481760 Energy decrease: 1.5643E-10 ====================================================================== Norm of residual vector: 0.00000039 CPU time [min]: 6516.546 Wall time [min]: 1565.877 Iteration 19 CI energy: -5593.33481760 Energy decrease: 2.2555E-10 ====================================================================== Norm of residual vector: 0.00000014 CPU time [min]: 6633.386 Wall time [min]: 1594.111 Iteration 20 CI energy: -5593.33481760 Energy decrease: 2.9377E-10 ====================================================================== Norm of residual vector: 0.00000006 CPU time [min]: 6743.595 Wall time [min]: 1619.475 Iteration 21 CI energy: -5593.33481760 Energy decrease: 2.2737E-11 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 6841.312 Wall time [min]: 1639.961 Iteration 22 CI energy: -5593.33481760 Energy decrease: 4.0927E-11 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 6959.637 Wall time [min]: 1669.551 Iteration 23 CI energy: -5593.33481760 Energy decrease: 2.7285E-12 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 7073.411 Wall time [min]: 1697.841 Iteration 24 CI energy: -5593.33481760 Energy decrease: 4.5475E-12 ====================================================================== Norm of residual vector: 4.4663E-09 CPU time [min]: 7165.437 Wall time [min]: 1716.514 Iteration 25 CI energy: -5593.33481760 Energy decrease: 7.7580E-10 ====================================================================== Iteration has converged in 25 steps. Final results: Total LR-CCSDT energy [au]: -5593.334817600066 Excitation energy [eV]: 5.4187 Excitation energy [cm^-1]: 43704.78 Absorption wavelength [nm]: 228.81 Spin multiplicity: 2 Calculating reduced density-matrix for root 2... Components of transition dipole moment [au]: x= 0.80177211 y= 0.00000000 z= 0.00000000 Components of transition dipole moment [Debye]: x= 2.03792029 y= 0.00000000 z= 0.00000000 Starting left-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.06332823 CPU time [min]: 7233.794 Wall time [min]: 1732.113 Iteration 1 CI energy: -5593.33481760 Energy decrease: 8.3583E-10 ====================================================================== Norm of residual vector: 0.15324285 CPU time [min]: 7325.150 Wall time [min]: 1750.622 Iteration 2 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.06444221 CPU time [min]: 7416.917 Wall time [min]: 1769.217 Iteration 3 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03762206 CPU time [min]: 7509.295 Wall time [min]: 1787.930 Iteration 4 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00837355 CPU time [min]: 7601.236 Wall time [min]: 1806.522 Iteration 5 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00274384 CPU time [min]: 7693.100 Wall time [min]: 1825.146 Iteration 6 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00112146 CPU time [min]: 7784.958 Wall time [min]: 1843.642 Iteration 7 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00026063 CPU time [min]: 7876.985 Wall time [min]: 1862.176 Iteration 8 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00007606 CPU time [min]: 7968.951 Wall time [min]: 1880.731 Iteration 9 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001915 CPU time [min]: 8061.344 Wall time [min]: 1899.353 Iteration 10 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000456 CPU time [min]: 8153.827 Wall time [min]: 1918.159 Iteration 11 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000157 CPU time [min]: 8246.675 Wall time [min]: 1936.984 Iteration 12 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000163 CPU time [min]: 8339.480 Wall time [min]: 1955.667 Iteration 13 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000103 CPU time [min]: 8441.377 Wall time [min]: 1978.181 Iteration 14 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000028 CPU time [min]: 8561.920 Wall time [min]: 2008.932 Iteration 15 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000008 CPU time [min]: 8674.556 Wall time [min]: 2037.665 Iteration 16 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 8802.948 Wall time [min]: 2078.207 Iteration 17 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 8924.045 Wall time [min]: 2109.932 Iteration 18 CI energy: -5593.33481760 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 18 steps. Final results: Total LR-CCSDT energy [au]: -5593.334817599231 Excitation energy [eV]: 5.4187 Excitation energy [cm^-1]: 43704.78 Absorption wavelength [nm]: 228.81 Spin multiplicity: 2 Calculating reduced density-matrix for root 2... Components of transition dipole moment [au]: x= 0.70917461 y= 0.00000000 z= 0.00000000 Components of transition dipole moment [Debye]: x= 1.80255875 y= 0.00000000 z= 0.00000000 Dipole strength: 0.56859642 Oscillator strength: 0.07548445 ************************ 2015-10-30 22:01:06 ************************* Normal termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-02 12:40:35 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-02 12:40:38 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 440 Number of restricted diagrams in T^2 equations: 3232 Number of restricted diagrams in T^3 equations: 9318 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 3.0385E+13 Probable CPU time per iteration step (hours): 303.85 Required memory (Mbytes): 140960.0 Number of intermediates: 64364 Number of intermediates to be stored: 8579 Length of intermediate file (Mbytes): 140649.5 ************************ 2015-11-02 12:42:00 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 70 Number of active holes: 11 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 595417515 Total number of configurations: 597906250 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 469068.7 Length of dipole integral file (Mbytes): 7323.2 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 22713.3182 27625.0228 Integer: 137.9942 Total: 22851.3124 27763.0171 ************************ 2015-11-02 12:42:06 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of27625.0 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 70 Number of active holes: 11 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 595417515 Total number of determinants: 597906250 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 469068.7 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.2 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.85969354 CPU time [min]: 1336.945 Wall time [min]: 334.469 Iteration 1 CC energy: -5593.56802612 Energy decrease: 0.52450185 ====================================================================== Norm of residual vector: 0.33022778 CPU time [min]: 2611.802 Wall time [min]: 615.974 Iteration 2 CC energy: -5593.52621069 Energy decrease: 0.04181543 ====================================================================== Norm of residual vector: 0.08100420 CPU time [min]: 4015.733 Wall time [min]: 896.649 Iteration 3 CC energy: -5593.53583763 Energy decrease: 0.00962695 ====================================================================== Norm of residual vector: 0.02790208 CPU time [min]: 5495.339 Wall time [min]: 1214.600 Iteration 4 CC energy: -5593.53874882 Energy decrease: 0.00291119 ====================================================================== Norm of residual vector: 0.00673283 CPU time [min]: 6962.375 Wall time [min]: 1531.119 Iteration 5 CC energy: -5593.53872571 Energy decrease: 0.00002311 ====================================================================== Norm of residual vector: 0.00247987 CPU time [min]: 8284.476 Wall time [min]: 1810.023 Iteration 6 CC energy: -5593.53859140 Energy decrease: 0.00013431 ====================================================================== Norm of residual vector: 0.00072344 CPU time [min]: 9465.738 Wall time [min]: 2033.088 Iteration 7 CC energy: -5593.53856663 Energy decrease: 0.00002477 ====================================================================== Norm of residual vector: 0.00027424 CPU time [min]: 10810.419 Wall time [min]: 2310.080 Iteration 8 CC energy: -5593.53858671 Energy decrease: 0.00002009 ====================================================================== Norm of residual vector: 0.00008733 CPU time [min]: 12326.926 Wall time [min]: 2611.409 Iteration 9 CC energy: -5593.53859001 Energy decrease: 0.00000329 ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-11-04 13:07:49 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-06 15:34:23 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-06 15:34:24 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 440 Number of restricted diagrams in T^2 equations: 3232 Number of restricted diagrams in T^3 equations: 9318 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 3.0385E+13 Probable CPU time per iteration step (hours): 303.85 Required memory (Mbytes): 140960.0 Number of intermediates: 64364 Number of intermediates to be stored: 8579 Length of intermediate file (Mbytes): 140649.5 ************************ 2015-11-06 15:34:53 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 70 Number of active holes: 11 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 595417515 Total number of configurations: 597906250 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 469068.7 Length of dipole integral file (Mbytes): 7323.2 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 22713.3182 27625.0228 Integer: 137.9942 Total: 22851.3124 27763.0171 ************************ 2015-11-06 15:34:59 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of27625.0 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 70 Number of active holes: 11 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 595417515 Total number of determinants: 597906250 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 469068.7 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.2 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.85969354 CPU time [min]: 1793.317 Wall time [min]: 545.959 Iteration 1 CC energy: -5593.56802612 Energy decrease: 0.52450185 ====================================================================== Norm of residual vector: 0.33022778 CPU time [min]: 2938.388 Wall time [min]: 827.719 Iteration 2 CC energy: -5593.52621069 Energy decrease: 0.04181543 ====================================================================== Norm of residual vector: 0.08100420 CPU time [min]: 4270.629 Wall time [min]: 1109.813 Iteration 3 CC energy: -5593.53583763 Energy decrease: 0.00962695 ====================================================================== Norm of residual vector: 0.02790208 CPU time [min]: 5727.806 Wall time [min]: 1392.426 Iteration 4 CC energy: -5593.53874882 Energy decrease: 0.00291119 ====================================================================== Norm of residual vector: 0.00673283 CPU time [min]: 7280.010 Wall time [min]: 1795.458 Iteration 5 CC energy: -5593.53872571 Energy decrease: 0.00002311 ====================================================================== Norm of residual vector: 0.00247987 CPU time [min]: 8793.491 Wall time [min]: 2200.159 Iteration 6 CC energy: -5593.53859140 Energy decrease: 0.00013431 ====================================================================== Norm of residual vector: 0.00072344 CPU time [min]: 10309.794 Wall time [min]: 2605.337 Iteration 7 CC energy: -5593.53856663 Energy decrease: 0.00002477 ====================================================================== Norm of residual vector: 0.00027424 CPU time [min]: 11828.263 Wall time [min]: 3011.103 Iteration 8 CC energy: -5593.53858671 Energy decrease: 0.00002009 ====================================================================== Norm of residual vector: 0.00008733 CPU time [min]: 13351.604 Wall time [min]: 3408.009 Iteration 9 CC energy: -5593.53859001 Energy decrease: 0.00000329 ====================================================================== Norm of residual vector: 0.00002409 CPU time [min]: 14585.094 Wall time [min]: 3638.633 Iteration 10 CC energy: -5593.53858900 Energy decrease: 0.00000100 ====================================================================== Norm of residual vector: 0.00000772 CPU time [min]: 15967.098 Wall time [min]: 3964.120 Iteration 11 CC energy: -5593.53858886 Energy decrease: 0.00000014 ====================================================================== Norm of residual vector: 0.00000257 CPU time [min]: 17210.016 Wall time [min]: 4203.918 Iteration 12 CC energy: -5593.53858893 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00000086 CPU time [min]: 18357.574 Wall time [min]: 4398.599 Iteration 13 CC energy: -5593.53858894 Energy decrease: 1.4079E-09 ====================================================================== Norm of residual vector: 0.00000033 CPU time [min]: 19709.175 Wall time [min]: 4724.854 Iteration 14 CC energy: -5593.53858892 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000013 CPU time [min]: 21065.961 Wall time [min]: 5055.062 Iteration 15 CC energy: -5593.53858893 Energy decrease: 6.3119E-10 ====================================================================== Norm of residual vector: 0.00000006 CPU time [min]: 22443.068 Wall time [min]: 5385.739 Iteration 16 CC energy: -5593.53858893 Energy decrease: 2.0964E-09 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 23824.258 Wall time [min]: 5715.791 Iteration 17 CC energy: -5593.53858893 Energy decrease: 2.1646E-10 ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-11-10 15:11:07 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-10 15:17:30 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-10 15:17:31 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-11-10 15:17:31 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 70 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.7498 Total: 168.1830 10058.5601 ************************ 2015-11-10 15:17:32 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 70 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-11-10 15:18:49 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 12:12:53 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 12:12:53 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-11-12 12:12:53 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 60 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.7498 Total: 168.1830 10058.5601 ************************ 2015-11-12 12:12:54 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 60 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-11-12 12:13:38 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 12:42:16 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 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 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 12:42:16 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 429 Number of restricted diagrams in T^2 equations: 3045 Number of restricted diagrams in T^3 equations: 5413 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.5745E+12 Probable CPU time per iteration step (hours): 15.74 Required memory (Mbytes): 140960.0 Number of intermediates: 54176 Number of intermediates to be stored: 7630 Length of intermediate file (Mbytes): 13997.7 ************************ 2015-11-12 12:42:36 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 8254129 Total number of configurations: 10742864 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 17893.0 Length of dipole integral file (Mbytes): 7323.3 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 20091.4029 25678.8047 Integer: 134.2032 Total: 20225.6061 25813.0079 ************************ 2015-11-12 12:42:41 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of25678.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 2 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 8254129 Total number of determinants: 10742864 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 17893.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.3 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.85969354 CPU time [min]: 69.845 Wall time [min]: 15.427 Iteration 1 CC energy: -5593.56802612 Energy decrease: 0.52450185 ====================================================================== Norm of residual vector: 0.26268933 CPU time [min]: 144.075 Wall time [min]: 27.937 Iteration 2 CC energy: -5593.52586454 Energy decrease: 0.04216158 ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-11-12 13:23:35 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 13:24:39 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 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 0 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 13:24:41 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 434 Number of restricted diagrams in T^2 equations: 3130 Number of restricted diagrams in T^3 equations: 7078 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 2.5600E+12 Probable CPU time per iteration step (hours): 25.60 Required memory (Mbytes): 140960.0 Number of intermediates: 61765 Number of intermediates to be stored: 8185 Length of intermediate file (Mbytes): 17482.8 ************************ 2015-11-12 13:25:06 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 11 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 26076193 Total number of configurations: 28564928 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 30250.4 Length of dipole integral file (Mbytes): 7323.2 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 51944.0168 55554.4620 Integer: 137.0661 Total: 52081.0829 55691.5282 ************************ 2015-11-12 13:25:16 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of55554.5 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 11 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 26076193 Total number of determinants: 28564928 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 30250.4 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.2 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-11-12 13:37:21 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 13:39:56 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 13:39:57 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-11-12 13:39:58 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 2 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.7445 Total: 168.1776 10058.5548 ************************ 2015-11-12 13:40:05 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 2 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-11-12 13:40:49 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 13:59:18 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 13:59:18 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-11-12 13:59:18 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 3 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.7498 Total: 168.1830 10058.5601 ************************ 2015-11-12 13:59:19 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 3 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-11-12 14:00:03 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 14:21:03 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 14:21:04 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-11-12 14:21:04 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 3 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.7498 Total: 168.1830 10058.5601 ************************ 2015-11-12 14:21:04 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 3 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-11-12 14:21:48 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 14:24:17 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 14:24:18 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 322 Number of restricted diagrams in T^2 equations: 1662 Number of restricted diagrams in T^3 equations: 2476 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.7068E+12 Probable CPU time per iteration step (hours): 17.07 Required memory (Mbytes): 140960.0 Number of intermediates: 25045 Number of intermediates to be stored: 3896 Length of intermediate file (Mbytes): 12278.1 ************************ 2015-11-12 14:24:24 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 1 Number of active holes: 10 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 12713025 Total number of configurations: 15201760 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 15871.3 Length of dipole integral file (Mbytes): 7323.1 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 27031.4014 32112.3080 Integer: 123.8400 Total: 27155.2414 32236.1480 ************************ 2015-11-12 14:24:27 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of32112.3 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 1 Number of active holes: 10 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 12713025 Total number of determinants: 15201760 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 15871.3 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.1 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-11-12 14:28:47 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 14:31:36 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 14:31:37 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 440 Number of restricted diagrams in T^2 equations: 3232 Number of restricted diagrams in T^3 equations: 9318 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.9078E+13 Probable CPU time per iteration step (hours): 190.78 Required memory (Mbytes): 140960.0 Number of intermediates: 65319 Number of intermediates to be stored: 8718 Length of intermediate file (Mbytes): 94833.9 ************************ 2015-11-12 14:32:08 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 34 Number of active holes: 10 z-component of spin: 9.5 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: 3249 Number of 2 -fold excitations: 2485485 Number of 3 -fold excitations: 353632725 Total number of configurations: 356121460 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 288065.8 Length of dipole integral file (Mbytes): 7323.1 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 28712.4191 35407.9042 Integer: 138.3383 Total: 28850.7574 35546.2424 ************************ 2015-11-12 14:32:17 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of35407.9 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 34 Number of active holes: 10 z-component of spin: 9.5 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: 3249 Number of 2-fold excitations: 2485485 Number of 3-fold excitations: 353632725 Total number of determinants: 356121460 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 288065.8 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.043524264340 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 7323.1 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Calculation of MP denominators... Starting CC iteration... ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2015-11-12 15:00:29 ************************* Error at the termination of mrcc. ********************************************************************** ********************************************************************** 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 ************************ 2015-11-12 15:06:06 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSDT mem=150000MB symm=0 dens=5 nstate=2 active=vector 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 maxact=on 1 2 2 maxex=3 ciguess=on 1 1 1 11 10 1.0 refdet=vector 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=vector agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsdt ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=on cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=5 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=12 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=on maxex=3 bfbasis=none mem=150000mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=2 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=mulli 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=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2015-11-12 15:06:08 ************************* Executing goldstone... Generation of MRCC 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 0 Number of restricted diagrams in T^2 equations: 0 Number of restricted diagrams in T^3 equations: 0 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 140960.0 Number of intermediates: 0 Number of intermediates to be stored: 0 Length of intermediate file (Mbytes): 0.0 ************************ 2015-11-12 15:06:08 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 380 Number of alpha electrons: 19 Number of beta electrons: 0 Number of active particles: 69 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 0 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 Length of dipole integral file (Mbytes): 0.0 ====================================================================== ====================================================================== ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 53.4332 9943.8103 Integer: 114.7498 Total: 168.1830 10058.5601 ************************ 2015-11-12 15:06:57 ************************* Executing mrcc... ********************************************************************** LR-CCSDT transition moment calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 9943.8 Mbytes of memory... Number of spinors: 190 Number of electrons: 19 Number of active particles: 69 Number of active holes: 19 z-component of spin: 9.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 0 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 0 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5572.523897431649 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 0.0 Property value for ref. det., X-DIP: 0.000000000396 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Property value for ref. det., EOFLABEL: 0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. ************************ 2015-11-12 15:07:42 ************************* Error at the termination of mrcc. **********************************************************************