********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, 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 ************************ 2017-07-20 16:16:21 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aCV6Z-KOPUT uncontract=off calc=CCSDT(Q) mem=490GB core=corr cctol=7 ccmaxit=999 scfmaxit=9999 scftype=ROHF scfiguess=ao rohftype=semicanonical mult=3 rest=2 geom Li Li 1 R R=4.1700 unit=angstroms Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=acv6z-koput basopt=off 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=ccsdt(q) ccmaxit=999 ccprog=mrcc cctol=7 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit ecp=auto edisp=off 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 grtol=10 hamilton=dc iface=none intalg=auto itol=11 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=490gb molden=on mulmet=0 mult=3 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 osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qmmm=off refdet=none rest=2 rgrid=log3 rohftype=semicanonical scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=11 scfext=10 scfiguess=ao scflshift=off scfmaxit=9999 scftype=rohf scftol=7 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2017-07-20 16:16:22 ************************* Executing integ... Allocation of 490.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 6 Number of core electrons: 4 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Li 0.00000000 0.00000000 0.00000000 7.016003 3 2 Li 7.88015794 0.00000000 0.00000000 7.016003 3 This molecule is linear. Rotational constants [cm-1]: 0.276353275904 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Li 0.00000000 0.00000000 -3.94007897 2 Li 0.00000000 0.00000000 3.94007897 Nuclear repulsion energy [au]: 1.142109087777 Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 13 Maximum number of primitive Gaussians: 22 Spherical harmonic GTOs are used. 1 Li acv6z-koput [ 22s 15p 10d 8f 6g 4h 2i | 13s 12p 10d 8f 6g 4h 2i ] 2 Li acv6z-koput [ 22s 15p 10d 8f 6g 4h 2i | 13s 12p 10d 8f 6g 4h 2i ] Total number of basis functions: 558 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 99 B1g 44 B2g 68 B3g 68 Au 44 B1u 99 B2u 68 B3u 68 Calculation of overlap integrals... CPU time [min]: 0.028 Wall time [min]: 0.025 Calculation of kinetic energy integrals... CPU time [min]: 0.038 Wall time [min]: 0.026 Calculation of nuclear attraction integrals... CPU time [min]: 0.055 Wall time [min]: 0.026 Calculation of prescreening integrals... CPU time [min]: 10.453 Wall time [min]: 0.670 Calculation of two-electron integrals... 1% done. 12% done. 37% done. 59% done. 83% done. 100% done. CPU time [min]: 506.035 Wall time [min]: 26.402 ************************ 2017-07-20 16:42:47 ************************* Executing scf... Allocation of 490.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.051 Wall time [min]: 0.015 ALPHA OCC: 1 0 0 0 0 1 1 1 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -17.6917018593559625 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.815 Wall time [min]: 2.752 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -0.3646003211160372 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 1.420 Wall time [min]: 3.180 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -13.9530214658844791 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 1.985 Wall time [min]: 3.598 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -14.0884540285290960 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 2.577 Wall time [min]: 4.017 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -14.3718556913303601 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 3.135 Wall time [min]: 4.435 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -14.4902082230984313 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 3.737 Wall time [min]: 4.853 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -14.4882170540308692 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 4.305 Wall time [min]: 5.271 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -14.5884521417062132 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 4.920 Wall time [min]: 5.690 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -14.8099504085052018 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 5.497 Wall time [min]: 6.108 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -14.8555012095576497 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 6.108 Wall time [min]: 6.526 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -14.8636099166267055 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 6.693 Wall time [min]: 6.944 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -14.8639485213432785 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 7.252 Wall time [min]: 7.362 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -14.8640008058665281 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 7.863 Wall time [min]: 7.780 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -14.8640170500704460 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 8.446 Wall time [min]: 8.198 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -14.8640194649259243 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 9.000 Wall time [min]: 8.616 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -14.8640194532360717 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 9.604 Wall time [min]: 9.034 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -14.8640195323970712 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 10.179 Wall time [min]: 9.451 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -14.8640195361699394 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 10.732 Wall time [min]: 9.869 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 19 IS -14.8640195364080796 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 11.336 Wall time [min]: 10.287 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 20 IS -14.8640195364111989 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 11.911 Wall time [min]: 10.705 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 21 IS -14.8640195364110195 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 12.536 Wall time [min]: 11.123 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 22 IS -14.8640195364116519 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 2 0 0 0 0 2 0 0 FINAL BETA OCC: 1 0 0 0 0 1 0 0 ***FINAL HARTREE-FOCK ENERGY: -14.8640195364116519 [AU] ***SEMICANONICAL ROHF ENERGY: -14.8640195364113339 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-07-20 16:54:55 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Jul 20 16:54:55 EDT 2017 Allocated memory: 501760 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 558 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 558 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) size 1245456 1 # of basis functions, # of int. blocks 558 2 integral transformation ======================================== Sun Jul 23 01:34:03 EDT 2017 ovirt terminated normally ************************ 2017-07-23 01:34:26 ************************* 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: 38 Number of diagrams in T^3 equations: 50 Number of diagrams in T^4 equations: 5 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 9.6011E+14 Probable CPU time per iteration step (hours): 9601.15 Required memory (Mbytes): ********* Number of intermediates: 80 Number of intermediates to be stored: 32 Length of intermediate file (Mbytes): 186646.9 ************************ 2017-07-23 01:34:29 ************************* Executing xmrcc... ********************************************************************** CC(3)(4) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-07 Construction of occupation graphs... forrtl: severe (174): SIGSEGV, segmentation fault occurred Fatal error in xmrcc. Program will stop. ************************ 2017-07-23 01:43:32 ************************* Error at the termination of mrcc. ********************************************************************** --- SharcNET Job Epilogue --- Job returned with status 1. jobid: 1462030 resid: 2945064 exit status: 1 allocated time: 206833 user time: 137617 system time: 88657.3 peak rss=535568982016; peak vsz=536506642432 (bytes) atime=206833; utime=137617; stime=88657.3; exit=1