 **********************************************************************
                          MRCC program system
 **********************************************************************
 
                              Written by
 Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
   Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
    Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
       Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz
 
        Department of Physical Chemistry and Materials Science
            Budapest University of Technology and Economics
                  Budapest P.O.Box 91, H-1521 Hungary
 
                              www.mrcc.hu
 
                    Release date: February 22, 2020

 ************************ 2020-06-07 07:55:24 *************************
 Executing minp...

 Reading input from MINP...
 
 Input file:
 
iface=dirac
calc=CCSD
mem=75000MB
symm=0
dens=1
nstate=2
ciguess=on
1
1 1 4 3 1.0
refdet=vector
 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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
 
 
 Checking keyword combinations...
 
 Keywords:
 
 active=none
 agrid=ld0006-ld0590
 basis=
 basis_sm=none
 basopt=off
 bfbasis=none
 bfgsmem=10
 bfgstol=1.0d-3
 bpcompo=0.95
 bpcompv=0.98
 bpdfo=0.95
 bpocc=0.95
 bppdo=0.95
 bppdv=0.98
 bpedo=0.95
 bpedv=0.98
 calc=ccsd
 ccmaxit=50
 ccprog=mrcc
 ccsdalg=disk
 ccsdmkl=seq
 ccsdrest=off
 ccsdthreads=2
 cctol=8
 charge=0
 cialg=disk
 ciguess=on
 cmpgrp=auto
 core=frozen
 corembed=off
 csapprox=off
 dboc=off
 dendec=cholesky
 dens=1
 dfalg=invsqrt
 dfbasis_cor=none
 dfbasis_scf=none
 dfintran=ovirt
 dft=off
 dhexc=adc(2)
 diag=david
 docc=
 domrad=10.d0
 drpaalg=fit
 dual=off
 ecp=auto
 edisp=off
 edisp_embed=off
 embed=off
 epert=none
 eps=0.975
 excrad=0.d0
 excrad_fin=0.000000000D+00
 fmm=off
 fmmord=8
 freq=off
 gauss=spher
 geom=zmat
 gopt=off
 ghost=none
 gtol=7
 grdens=off
 grtol=10
 hamilton=dc
 iface=dirac
 intalg=auto
 itol=12
 laptol=1.d-2
 lccoporder=trffirst
 lcorthr=normal
 lccrest=off
 lmp2dens=on
 lnoepso=0.d0
 lnoepsv=1e-6
 localcc=off
 localcorrsymm=off
 locintrf=disk
 mact=
 maxact=off
 maxdim=100
 maxex=0
 maxmicroit=100
 mcscfiguess=hf
 mem=75000mb
 molden=on
 mpitasks=1
 mulmet=0
 mult=
 nacto=0
 nactv=0
 naf_cor=off
 naf_scf=off
 nafalg=albe
 naftyp=
 nchol=auto
 ndeps=1e-3
 nstate=2
 nsing=0
 ntrip=0
 occ=
 oniom=off
 oniom_eechg=off
 oniom_pcm=off
 optalg=
 optmaxit=50
 optetol=1e-6
 optex=   1
 optgtol=1e-4
 optstol=1e-3
 orblocc=off
 orbloce=off
 orbloco=off
 orblocv=off
 orblocguess=cholesky
 osveps=1e-3
 ovirt=off
 ovltol=1e-7
 ovosnorb=80.0
 pcm=off
 popul=mulli
 pressure=100000
 pssp=off
 ptfreq=0.0
 ptthreads=2
 qscf=off
 qmmm=off
 redcost_exc=off
 redcost_tddft=off
 refdet=vector
 rest=0
 rgrid=log3
 rohfcore=semicanonical
 rohftype=standard
 scfalg=auto
 scfdamp=off
 scfdiis=on
 scfdiis_end=50
 scfdiis_start=1
 scfdiis_step=1
 scfdtol=9
 scfext=10
 scfguessdens=
 scfiguess=sad
 scflshift=off
 scfmaxit=50
 scftype=
 scftol=8
 scspe=1.d0
 scsph=1.d0
 scsps=1.2d0
 scspt=0.33333333333333
 scspv=1.d0
 spairtol=1e-4
 subminp=top
 symm=0
 talg=occ
 temp=298.15
 test=off
 theodore=off
 tlmo=0.999
 tpao=0.94
 tprint=off
 uncontract=off
 unit=angs
 usedisk=2
 verbosity=2
 wpairtol=0.100000000E-05

 ************************ 2020-06-07 07:55:24 *************************
 Executing goldstone...

 Generation of CC equations in terms of H and T...
 Generation of antisymmetrized Goldstone diagrams...
 Number of diagrams in T^1 equations:    14
 Number of diagrams in T^2 equations:    31
 Translation of diagrams to factorized equations...
 Optimizing intermediate calculation...
 Optimizing right-hand EOMCC calculation...
 Optimizing left-hand EOMCC calculation...
 Optimizing density-matrix calculation...
 Optimizing perturbed lambda equations...
 Optimizing perturbed density calculation...
 Number of floating-point operations per iteration step:   8.5197E+09
 Probable CPU time per iteration step (hours):      0.09
 Required memory (Mbytes):  389662.4
 Number of intermediates:                                 300
 Number of intermediates to be stored:                     89
 Length of intermediate file (Mbytes):   12671.7

 ************************ 2020-06-07 07:55:24 *************************
 Executing xmrcc...

 **********************************************************************
 CC(                     2 ) calculation 
 
 
 Allocation of****** Mbytes of memory...
 Number of spinorbitals:                   472
 Number of alpha electrons:                        5
 Number of beta electrons:                         0
 z-component of spin:  2.5
 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:                   1155
 Number of                     2 -fold excitations:                 265650
 Total number of configurations:                 266806
 Calculation of coupling coefficients...
 Length of intermediate file (Mbytes):    6670.7
 
 ======================================================================
 
 ======================================================================
 
 ======================================================================
 
 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:     119479.2848    119479.2848
 Integer:         2.6860
 Total:      119481.9709    119481.9709
 

 ************************ 2020-06-07 07:55:25 *************************
 Executing goldstone...

 Generation of MRCC equations in terms of H and T...
 Generation of antisymmetrized Goldstone diagrams...
 Number of diagrams in T^1 equations:    14
 Number of diagrams in T^2 equations:    31
 Translation of diagrams to factorized equations...
 Number of restricted diagrams in T^1 equations:     72
 Number of restricted diagrams in T^2 equations:    275
 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:   7.5377E+09
 Probable CPU time per iteration step (hours):      0.08
 Required memory (Mbytes):  389662.4
 Number of intermediates:                                2171
 Number of intermediates to be stored:                    476
 Length of intermediate file (Mbytes):   12836.3

 ************************ 2020-06-07 07:55:25 *************************
 Executing xmrcc...

 **********************************************************************
 MRCC(                     2 ) calculation 
 
 
 Allocation of****** Mbytes of memory...
 Number of spinorbitals:                   472
 Number of alpha electrons:                        5
 Number of beta electrons:                         0
 Number of active particles:                   234
 Number of active holes:                         0
 z-component of spin:  2.5
 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
 Total number of configurations:                      0
 Calculation of coupling coefficients...
 Length of intermediate 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:        101.9842     23668.4261
 Integer:         0.9708
 Total:         102.9550     23669.3969
 

 ************************ 2020-06-07 07:55:25 *************************
 Executing mrcc...

 **********************************************************************
 LR-CCSD analytic gradient calculation                                  
 
 
 OpenMP parallel version is running.
 Number of CPU cores:   6
 Allocation of23668.4 Mbytes of memory...
 Number of spinors: 236
 Number of electrons:  5
 Number of active particles:                   234
 Number of active holes:                         0
 z-component of spin:  2.5
 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
 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]:     -14.720872048102
 Calculation of diagonal elements of Hamiltonian...
 Invalid number of roots!
 
 Fatal error in exec mrcc.
 Program will stop.
 
 ************************ 2020-06-07 07:57:27 *************************
                   Error at the termination of mrcc.
 **********************************************************************
