 **********************************************************************
                          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

 ************************ 2021-07-02 11:12:13 *************************
 Executing minp...

 Reading input from MINP...
 
 Input file:
 
basis = cc-pVDZ
        mem=8GB
        
        calc=ccsdt
        mult=1
        charge=0
        nsing=2
        
        geom=xyz
        2
        
        B 0.0 0.0 0.0
        H 1.4 0.0 0.0
 
 
 Checking keyword combinations...
 
 Keywords:
 
 active=none
 agrid=ld0006-ld0590
 basis=cc-pvdz
 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=ccsdt
 ccmaxit=50
 ccprog=mrcc
 ccsdalg=disk
 ccsdmkl=seq
 ccsdrest=off
 ccsdthreads=2
 cctol=6
 charge=0
 cialg=disk
 ciguess=off
 cmpgrp=auto
 core=frozen
 corembed=off
 csapprox=off
 dboc=off
 dendec=cholesky
 dens=0
 dfalg=lineq
 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=xyz
 gopt=off
 ghost=none
 gtol=7
 grdens=off
 grtol=10
 hamilton=dc
 iface=none
 intalg=auto
 itol=10
 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=8gb
 molden=on
 mpitasks=1
 mulmet=0
 mult=1
 nacto=0
 nactv=0
 naf_cor=off
 naf_scf=off
 nafalg=albe
 naftyp=
 nchol=auto
 ndeps=1e-3
 nstate=0
 nsing=2
 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=off
 pressure=100000
 pssp=off
 ptfreq=0.0
 ptthreads=2
 qscf=off
 qmmm=off
 redcost_exc=off
 redcost_tddft=off
 refdet=none
 rest=0
 rgrid=log3
 rohfcore=semicanonical
 rohftype=standard
 scfalg=auto
 scfdamp=off
 scfdiis=on
 scfdiis_end=50
 scfdiis_start=1
 scfdiis_step=1
 scfdtol=7
 scfext=10
 scfguessdens=
 scfiguess=sad
 scflshift=off
 scfmaxit=50
 scftype=
 scftol=6
 scspe=1.d0
 scsph=1.d0
 scsps=1.2d0
 scspt=0.33333333333333
 scspv=1.d0
 spairtol=1e-4
 subminp=top
 symm=
 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

 ************************ 2021-07-02 11:12:14 *************************
 Executing integ...

 Allocation of 8192.0 Mbytes of memory...
 
 
 Number of atoms:                  2
 Charge:                           0
 Number of electrons:              6
 Number of core electrons:         2
 Spin multiplicity:                1
 
                 Cartesian coordinates [bohr]      Atomic mass [AMU]  Z
   1  B     0.00000000    0.00000000    0.00000000    11.009305       5
   2  H     2.64561658    0.00000000    0.00000000     1.007825       1
 
 This molecule is linear.
 
 Rotational constants [cm-1]: 
      9.315284848487
 
 Point group: Cxv 
 Computational point group: C2v 
 
 Cartesian coordinates in standard orientation [bohr]
   1  B     0.00000000    0.00000000   -0.22187648
   2  H     0.00000000    0.00000000    2.42374009
 
 Nuclear repulsion energy [au]:          1.889918609536
 
 
 Basis set information:
 
 Maximum angular momentum: d
 Maximum number of contracted Gaussians:    3
 Maximum number of primitive Gaussians:     9
 Spherical harmonic GTOs are used.
 
    1  B  cc-pvdz [ 9s 4p 1d | 3s 2p 1d ]
    2  H  cc-pvdz [ 4s 1p | 2s 1p ]
 
 Total number of basis functions:     19
 
 
 Generating atomic densities for the SCF calculation...
 CPU time [min]:     0.015                   Wall time [min]:     0.013
 
 Character table for point group C2v:
 
          E  C2  Qh  Qv  
    A1    1   1   1   1
    B1    1  -1   1  -1
    B2    1  -1  -1   1
    A2    1   1  -1  -1
 
 Number of basis functions per irrep:
    A1     10
    B1      4
    B2      4
    A2      1
 
 
 Calculation of overlap integrals...
 CPU time [min]:     0.016                   Wall time [min]:     0.014
 
 Calculation of the square root of the overlap matrix...
 Minimum eigenvalue of the overlap matrix: 0.224192E-01
 CPU time [min]:     0.018                   Wall time [min]:     0.015
 
 Calculation of kinetic energy integrals...
 CPU time [min]:     0.018                   Wall time [min]:     0.015
 Calculation of dipole moment integrals...
 CPU time [min]:     0.018                   Wall time [min]:     0.015
 Calculation of second moment integrals...
 CPU time [min]:     0.018                   Wall time [min]:     0.015
 Calculation of third moment integrals...
 CPU time [min]:     0.018                   Wall time [min]:     0.015
 Calculation of linear momentum integrals...
 CPU time [min]:     0.018                   Wall time [min]:     0.015
 Calculation of angular momentum integrals...
 CPU time [min]:     0.019                   Wall time [min]:     0.015
 Calculation of nuclear attraction integrals...
 CPU time [min]:     0.019                   Wall time [min]:     0.015
 
 Calculation of prescreening integrals...
 CPU time [min]:     0.020                   Wall time [min]:     0.016
 
 Calculation of two-electron integrals...
   6% done.
  31% done.
  51% done.
 100% done.
 CPU time [min]:     0.023                   Wall time [min]:     0.017

 ************************ 2021-07-02 11:12:15 *************************
 Executing scf...

 Allocation of 8192.0 Mbytes of memory...
 ======================================================================
 ITERATION STEP   1
 CPU time [min]:     0.007                   Wall time [min]:     0.008
 
 RMS of difference density:                            0.45835329277510
 Gap [au]:  0.10256043
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   1 IS     -24.3752081195829042 [AU]
 ======================================================================
 ITERATION STEP   2
 CPU time [min]:     0.008                   Wall time [min]:     0.008
 
 RMS of [F,P]:                                         0.02627188262472
 RMS of difference density:                            0.06361514023739
 Gap [au]:  0.16438604
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   2 IS     -24.7882936405805694 [AU]
 ======================================================================
 ITERATION STEP   3
 CPU time [min]:     0.009                   Wall time [min]:     0.010
 
 RMS of [F,P]:                                         0.01477952621500
 RMS of difference density:                            0.05136221612666
 Gap [au]:  0.17994570
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   3 IS     -24.8484958771814846 [AU]
 ======================================================================
 ITERATION STEP   4
 CPU time [min]:     0.011                   Wall time [min]:     0.011
 
 RMS of [F,P]:                                         0.00619247129705
 RMS of difference density:                            0.02319442677102
 Gap [au]:  0.17047582
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   4 IS     -24.8728720451891405 [AU]
 ======================================================================
 ITERATION STEP   5
 CPU time [min]:     0.011                   Wall time [min]:     0.012
 
 RMS of [F,P]:                                         0.00146919257453
 RMS of difference density:                            0.00404738553986
 Gap [au]:  0.16937989
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   5 IS     -24.8770882588211748 [AU]
 ======================================================================
 ITERATION STEP   6
 CPU time [min]:     0.012                   Wall time [min]:     0.013
 
 RMS of [F,P]:                                         0.00034609004490
 RMS of difference density:                            0.00091844904755
 Gap [au]:  0.16940691
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   6 IS     -24.8773227597711468 [AU]
 ======================================================================
 ITERATION STEP   7
 CPU time [min]:     0.013                   Wall time [min]:     0.014
 
 RMS of [F,P]:                                         0.00006703866493
 RMS of difference density:                            0.00019521116486
 Gap [au]:  0.16957504
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   7 IS     -24.8773347001460507 [AU]
 ======================================================================
 ITERATION STEP   8
 CPU time [min]:     0.015                   Wall time [min]:     0.015
 
 RMS of [F,P]:                                         0.00000959980748
 RMS of difference density:                            0.00003727368022
 Gap [au]:  0.16952519
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   8 IS     -24.8773351357930679 [AU]
 ======================================================================
 ITERATION STEP   9
 CPU time [min]:     0.016                   Wall time [min]:     0.017
 
 RMS of [F,P]:                                         0.00000276211592
 RMS of difference density:                            0.00000521844204
 Gap [au]:  0.16953733
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP   9 IS     -24.8773351424592555 [AU]
 ======================================================================
 ITERATION STEP  10
 CPU time [min]:     0.018                   Wall time [min]:     0.019
 
 RMS of [F,P]:                                         0.00000011724621
 RMS of difference density:                            0.00000049748767
 Gap [au]:  0.16953768
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP  10 IS     -24.8773351430381453 [AU]
 ======================================================================
 ITERATION STEP  11
 CPU time [min]:     0.019                   Wall time [min]:     0.020
 
 RMS of [F,P]:                                         0.00000001468826
 RMS of difference density:                            0.00000004227997
 Gap [au]:  0.16953759
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0
 
 ***HARTREE-FOCK ENERGY IN STEP  11 IS     -24.8773351430387137 [AU]
 ======================================================================
 
 SUCCESS...
 THE SCF ITERATION HAS CONVERGED!
 
                   A1  B1  B2  A2  
 FINAL ALPHA OCC:   2   0   1   0
 FINAL BETA  OCC:   2   0   1   0
 
 ***FINAL HARTREE-FOCK ENERGY:    -24.8773351430387137 [AU]
 
 RETURNING FROM SCF ALGORITHM
 ======================================================================

 ************************ 2021-07-02 11:12:17 *************************
 Executing ovirt...

 ovirt, the routine of orbital optimization and integral transformation 
Fri  2 Jul 11:12:17 AEST 2021
 Allocated memory:                    8192  Mb
 RHF calculation! 
 integral transforamtion: AOs ------ MOs
 # of basis functions, # of int. blocks    19     1
100 % 
 second part
100 %
 integral transformation is completed! 
CPU and WC time           0.04           0.06     AOs -> MOs 
 inttol =   1.000000000000000E-010   10.0000000000000     
Integrals are written to fort.55
Fri  2 Jul 11:12:17 AEST 2021
  ovirt terminated normally 

 ************************ 2021-07-02 11:12:17 *************************
 Executing goldstone...

 Generation of CC equations in terms of H and T...
 Generation of antisymmetrized Goldstone diagrams...
 Number of diagrams in T^1 equations:    15
 Number of diagrams in T^2 equations:    37
 Number of diagrams in T^3 equations:    47
 Translation of diagrams to factorized equations...
 Optimizing intermediate calculation...
 Optimizing right-hand EOMCC calculation...
 Number of floating-point operations per iteration step:   4.0231E+06
 Probable CPU time per iteration step (hours):      0.00
 Required memory (Mbytes):       8.8
 Number of intermediates:                                 154
 Number of intermediates to be stored:                     61
 Length of intermediate file (Mbytes):       0.7

 ************************ 2021-07-02 11:12:18 *************************
 Executing xmrcc...

 **********************************************************************
 CC(                     3 ) calculation 
 
 
 Allocation of 100.0 Mbytes of memory...
 Number of spinorbitals:                    36
 Number of alpha electrons:                        2
 Number of beta electrons:                         2
 z-component of spin:  0.0
 Spatial symmetry:                      1
 Convergence criterion:  1.0E-06
 Construction of occupation graphs...
 Number of                     0 -fold excitations:                      1
 Number of                     1 -fold excitations:                     22
 Number of                     2 -fold excitations:                    348
 Number of                     3 -fold excitations:                   1980
 Total number of configurations:                   2351
 Calculation of coupling coefficients...
 Length of intermediate file (Mbytes):       1.2
 
 ======================================================================
 
 ======================================================================
 
 Memory requirements /Mbyte/: 
               Minimal        Optimal
 Real*8:          0.2014         0.8593
 Integer:         0.4476
 Total:           0.6490         1.3069
 

 ************************ 2021-07-02 11:12:18 *************************
 Executing mrcc...

 **********************************************************************
 LR-CCSDT calculation                                                   
 
 
 OpenMP parallel version is running.
 Number of CPU cores:   4
 Allocation of    0.9 Mbytes of memory...
 Number of spinorbitals:  36
 Number of alpha electrons:  2
 Number of beta  electrons:  2
 z-component of spin:  0.0
 Spatial symmetry: 1
 Convergence criterion:  1.0E-06
 Construction of occupation graphs...
 Number of 0-fold excitations: 1
 Number of 1-fold excitations: 22
 Number of 2-fold excitations: 348
 Number of 3-fold excitations: 1980
 Total number of determinants: 2351
 Calculation of coupling coefficients...
 Initial cluster amplitudes are generated.
 Length of intermediate file (Mbytes):       1.2
 Reading integral list from unit 55...
 Sorting integrals...
 Calculation of diagonal elements of Hamiltonian...
 Calculation of MP denominators...
 
 Starting CC iteration...
 ======================================================================
 Norm of residual vector:     0.34859959
 CPU time [min]:     0.025                   Wall time [min]:     0.011
 
 Iteration  1  CC energy:   -24.94505373  Energy decrease:   0.06771858
 ======================================================================
 Norm of residual vector:     0.12309786
 CPU time [min]:     0.040                   Wall time [min]:     0.018
 
 Iteration  2  CC energy:   -24.96463965  Energy decrease:   0.01958592
 ======================================================================
 Norm of residual vector:     0.11043279
 CPU time [min]:     0.052                   Wall time [min]:     0.023
 
 Iteration  3  CC energy:   -24.95099114  Energy decrease:   0.01364851
 ======================================================================
 Norm of residual vector:     0.06850968
 CPU time [min]:     0.068                   Wall time [min]:     0.029
 
 Iteration  4  CC energy:   -24.96106444  Energy decrease:   0.01007330
 ======================================================================
 Norm of residual vector:     0.03477392
 CPU time [min]:     0.085                   Wall time [min]:     0.036
 
 Iteration  5  CC energy:   -24.96386581  Energy decrease:   0.00280136
 ======================================================================
 Norm of residual vector:     0.02602456
 CPU time [min]:     0.101                   Wall time [min]:     0.044
 
 Iteration  6  CC energy:   -24.96613931  Energy decrease:   0.00227351
 ======================================================================
 Norm of residual vector:     0.02336877
 CPU time [min]:     0.118                   Wall time [min]:     0.051
 
 Iteration  7  CC energy:   -24.96875726  Energy decrease:   0.00261795
 ======================================================================
 Norm of residual vector:     0.02187938
 CPU time [min]:     0.135                   Wall time [min]:     0.058
 
 Iteration  8  CC energy:   -24.97560218  Energy decrease:   0.00684493
 ======================================================================
 Norm of residual vector:     0.01740436
 CPU time [min]:     0.151                   Wall time [min]:     0.065
 
 Iteration  9  CC energy:   -24.98247889  Energy decrease:   0.00687671
 ======================================================================
 Norm of residual vector:     0.00840848
 CPU time [min]:     0.163                   Wall time [min]:     0.070
 
 Iteration 10  CC energy:   -24.98060229  Energy decrease:   0.00187660
 ======================================================================
 Norm of residual vector:     0.00513241
 CPU time [min]:     0.182                   Wall time [min]:     0.078
 
 Iteration 11  CC energy:   -24.98402938  Energy decrease:   0.00342709
 ======================================================================
 Norm of residual vector:     0.00340854
 CPU time [min]:     0.203                   Wall time [min]:     0.088
 
 Iteration 12  CC energy:   -24.98235937  Energy decrease:   0.00167000
 ======================================================================
 Norm of residual vector:     0.00127827
 CPU time [min]:     0.213                   Wall time [min]:     0.092
 
 Iteration 13  CC energy:   -24.98261998  Energy decrease:   0.00026061
 ======================================================================
 Norm of residual vector:     0.00051883
 CPU time [min]:     0.231                   Wall time [min]:     0.100
 
 Iteration 14  CC energy:   -24.98280253  Energy decrease:   0.00018255
 ======================================================================
 Norm of residual vector:     0.00020529
 CPU time [min]:     0.246                   Wall time [min]:     0.106
 
 Iteration 15  CC energy:   -24.98276746  Energy decrease:   0.00003507
 ======================================================================
 Norm of residual vector:     0.00009511
 CPU time [min]:     0.261                   Wall time [min]:     0.112
 
 Iteration 16  CC energy:   -24.98274303  Energy decrease:   0.00002444
 ======================================================================
 Norm of residual vector:     0.00005844
 CPU time [min]:     0.273                   Wall time [min]:     0.117
 
 Iteration 17  CC energy:   -24.98276678  Energy decrease:   0.00002376
 ======================================================================
 Norm of residual vector:     0.00004192
 CPU time [min]:     0.286                   Wall time [min]:     0.123
 
 Iteration 18  CC energy:   -24.98275441  Energy decrease:   0.00001237
 ======================================================================
 Norm of residual vector:     0.00001070
 CPU time [min]:     0.296                   Wall time [min]:     0.126
 
 Iteration 19  CC energy:   -24.98275197  Energy decrease:   0.00000244
 ======================================================================
 Norm of residual vector:     0.00000304
 CPU time [min]:     0.304                   Wall time [min]:     0.129
 
 Iteration 20  CC energy:   -24.98275220  Energy decrease:   0.00000023
 ======================================================================
 Norm of residual vector:     0.00000115
 CPU time [min]:     0.315                   Wall time [min]:     0.132
 
 Iteration 21  CC energy:   -24.98275185  Energy decrease:   0.00000034
 ======================================================================
 Norm of residual vector:     0.00000032
 CPU time [min]:     0.324                   Wall time [min]:     0.137
 
 Iteration 22  CC energy:   -24.98275186  Energy decrease:   1.8539E-09
 ======================================================================
 
 Iteration has converged in 22 steps.
 
 Final results:
 Total CCSDT energy [au]:            -24.982751856203
 Total MP2 energy [au]:              -24.945053727488
 Spin multiplicity:                     1
 
 
 
 Starting right-hand LR-CC iteration for root                      2 ...
 ======================================================================
 Norm of residual vector:     0.0000E+00      Convergence:   1.0000E+00
 CPU time [min]:     0.343                   Wall time [min]:     0.144
 
 Iteration  1  CI energy:   -24.98275186  Energy decrease:   0.0000E+00
 ======================================================================
 
 Iteration has converged in  1 steps.
 
 Final results:
 Total LR-CCSDT energy [au]:         -24.982751856203
 Excitation energy [eV]:           0.0000
 Excitation energy [cm^-1]:        0.00
 Absorption wavelength [nm]:   Infinity
 Spin multiplicity:                     1
 
 ************************ 2021-07-02 11:12:27 *************************
                      Normal termination of mrcc.
 **********************************************************************
