CC(1)(2)

********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 9, 2019 ************************ 2020-02-17 21:05:07 ************************* Executing minp... Reading input from MINP... Input file: # TITLE uncontract=off iface=cfour calc=CC(2)(3) mem=60GB core=frozen itol=18 scftol=13 cctol=5 ccmaxit=999 scfmaxit=9999 scftype=RHF rohftype=semicanonical scfiguess=ao rest=1 charge=+0 mult=1 symm=1 tprint=0.01 verbosity=5 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis= basis_sm=none basopt=off bfbasis=none bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=cc(2)(3) ccmaxit=999 ccsdalg=disk ccprog=mrcc cctol=5 charge=+0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=cfour intalg=auto itol=18 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 mcscfiguess=hf mem=60gb molden=on mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=1 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=14 scfext=10 scfiguess=ao scflshift=off scfmaxit=9999 scftype=rhf scftol=13 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=1 talg=occ temp=298.15 test=off tprint=0.01 uncontract=off unit=angs usedisk=2 verbosity=5 wpairtol=0.100000000E-05 ************************ 2020-02-17 21:05:14 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 3 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.8495E+04 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 1028.2 Number of intermediates: 27 Number of intermediates to be stored: 12 Length of intermediate file (Mbytes): 15.9 ************************ 2020-02-17 21:05:15 ************************* Executing xmrcc... ********************************************************************** CC(1)(2) calculation Allocation of1028.2 Mbytes of memory... Number of spinorbitals: 108 Number of alpha electrons: 1 Number of beta electrons: 1 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 22 Total number of configurations: 23 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 12.4 ====================================================================== Spin case 1 Alpha: 1 Beta: 1 Number of excitations: 427 Number of 2 -fold excitations: 427 Memory requirements /Mbyte/: Minimal Optimal Real*8: 1.2236 64.8993 Integer: 3.3232 Total: 4.5468 68.2225 ************************ 2020-02-17 21:05:15 ************************* Executing mrcc... ********************************************************************** CCSD(2) calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of 64.9 Mbytes of memory... Number of spinorbitals: 108 Number of alpha electrons: 1 Number of beta electrons: 1 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 22 Total number of determinants: 23 Calculation of coupling coefficients... Initial cluster amplitudes are read from unit 16. Length of intermediate file (Mbytes): 12.4 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -323.702849532962 Calculation of MP denominators... Starting CC iteration... ====================================================================== Fatal error in exec mrcc. Program will stop. ************************ 2020-02-17 21:05:20 ************************* Error at the termination of mrcc. **********************************************************************

tail fort.55 42 33 7 26 34 53 16 22 49 43 8 35 23 17 44 50 9 36 10 37 11 27 38 54 18 24 45 51 39 12

MBPT(3) (1) 8339921 194687 DQ-MBPT(4) (2) 9839927 236165 SDQ-MBPT(4) (3) 10064647 243040 CCD per iteration (5) 9390487 223807 QCISD per iteration (6) 9766893 235500 CCSD per iteration (7) 10233240 250449 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.27 seconds. --executable xintprc finished with status 0 in 0.32 seconds (walltime). --invoking executable-- /home/nike/cfour_v2.1_24_08_2019_emailFromDevin/bin/xint @GETMEM-I, Allocated 11444 MB of main memory. 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 sort: eval: -0.166199013203006 4.921741447634882E-002 9.553329666823283E-002 0.218385032008543 0.266006893460321 0.370694415745663 1.23224812344895 1.26935924895014 1.57431431438751 3.87261226674140 6.18780388079290 6.21820294830201 3.738206872342199E-002 0.221558242492293 0.287997278278761 1.26183928186207 1.47035554282482 6.20122536440340 3.738206872342231E-002 0.221558242492296 0.287997278278761 1.26183928186207 1.47035554282481 6.20122536440341 0.266006893460322 1.23224812344896 6.18780388079291 5.152602552567306E-003 8.741472255764839E-002 0.143716664717489 0.314207043507596 0.326560490087732 0.616929947986876 1.24912817143989 1.28590448638674 1.57432100441973 4.12503644375498 6.19520424532052 6.21110335675755 7.492401550607138E-002 0.264072876495598 0.428132762746297 1.26216941356822 1.49424564336634 6.20216811579341 7.492401550607111E-002 0.264072876495600 0.428132762746296 1.26216941356822 1.49424564336634 6.20216811579341 0.326560490087725 1.24912817143989 6.19520424532054 iordera: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 iorderb: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 iord1: 1 28 13 19 2 46 40 29 3 30 4 14 20 41 47 5 25 15 21 31 52 32 6 48 42 33 7 26 34 53 16 22 49 43 8 35 23 17 44 50 9 36 10 37 11 27 38 54 18 24 45 51 39 12 iord2: 1 28 13 19 2 46 40 29 3 30 4 14 20 41 47 5 25 15 21 31 52 32 6 48 42 33 7 26 34 53 16 22 49 43 8 35 23 17 44 50 9 36 10 37 11 27 38 54 18 24 45 51 39 12 iordera 1 5 9 11 16 23 27 35 41 43 45 54 3 12 18 31 38 49 4 13 19 32 37 50 17 28 46 2 8 10 20 22 26 29 36 42 44 47 53 7 14 25 34 39 51 6 15 24 33 40 52 21 30 48 iorderb 1 5 9 11 16 23 27 35 41 43 45 54 3 12 18 31 38 49 4 13 19 32 37 50 17 28 46 2 8 10 20 22 26 29 36 42 44 47 53 7 14 25 34 39 51 6 15 24 33 40 52 21 30 48 integrals list 13 1 1 1 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 13 0 0 0 list 10 11 11 1 list 10 0 6 0 list 10 0 6 0 list 10 0 3 0 list 10 0 12 0 list 10 0 6 list 10 0 6 0 list 10 0 3 0 list 16 427 1 427 list 16 0 0 348 list 16 0 0 348 list 16 0 0 282 list 16 0 0 426 list 16 0 0 348 list 16 0 0 348 list 16 0 0 282 list 25 121 11 11 list 25 36 6 6 list 25 36 6 6 list 25 9 3 3 list 25 144 12 12 list 25 36 6 6 list 25 36 6 6 list 25 9 3 3 list 30 4697 11 427 list 30 2088 6 348 list 30 2088 6 348 list 30 846 3 282 list 30 5112 12 426 list 30 2088 6 348 list 30 2088 6 348 list 30 846 3 282 list 233 182329 427 427 list 233 121104 348 348 list 233 121104 348 348 list 233 79524 282 282 list 233 181476 426 426 list 233 121104 348 348 list 233 121104 348 348 list 233 79524 282 282 5973820175995 5973820175996 5973820176423 5973820176434 5973820176435 5973820176489 5973820176543 5973820175995 0 0 [ 1] -0.3695653 5973820175995 0 0 [ 1] -0.3695653 scf energy -323.702849532961 20.7986599425627 5973820175995 5973820175995 5973820175995 [ 1] -0.3695653 escf- ... -323.167085243128 escf- ... -0.739130553259825 0.203366263426906 iordera 1 5 9 11 16 23 27 35 41 43 45 54 3 12 18 31 38 49 4 13 19 32 37 50 17 28 46 2 8 10 20 22 26 29 36 42 44 47 53 7 14 25 34 39 51 6 15 24 33 40 52 21 30 48 iorderb 1 5 9 11 16 23 27 35 41 43 45 54 3 12 18 31 38 49 4 13 19 32 37 50 17 28 46 2 8 10 20 22 26 29 36 42 44 47 53 7 14 25 34 39 51 6 15 24 33 40 52 21 30 48 @CHECKOUT-I, Total execution time (CPU/WALL): 1.25/ 1.28 seconds. --executable xint finished with status 0 in 1.35 seconds (walltime). --invoking executable-- /home/nike/MRCC/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, and Bence Hegely