********************************************************************** 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 ************************ 2019-10-01 19:24:06 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pvtz mult=6 symm=1 scfdamp=0.1 occ=10,3,3,1/8,2,2,0 scftype=rohf rohftype=semicanonical calc=CCSD(T) mem=54000MB geom=xyz 2 optimized structure Cr 0.0000000000 0.0000000000 -0.0167749442 B 0.0000000000 0.0000000000 2.1767749442 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvtz 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=ccsd(t) ccmaxit=50 ccsdalg=disk ccprog=ccsd cctol=6 charge=0 cialg=auto 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=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 mcscfiguess=hf mem=54000mb molden=on mulmet=0 mult=6 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=10,3,3,1/8,2,2,0 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=0 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=0.1 scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype=rohf scftol=6 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=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-10-01 19:24:07 ************************* Executing integ... Allocation of 52.7 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 29 Number of core electrons: 20 Spin multiplicity: 6 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Cr 0.00000000 0.00000000 -0.03170005 51.940510 24 2 B 0.00000000 0.00000000 4.11350848 11.009305 5 This molecule is linear. Rotational constants [cm-1]: 0.385682379123 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 Cr 0.00000000 0.00000000 -0.72495632 2 B 0.00000000 0.00000000 3.42025221 Nuclear repulsion energy [au]: 28.949086417505 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 20 Spherical harmonic GTOs are used. 1 Cr cc-pvtz [ 20s 16p 8d 2f 1g | 7s 6p 4d 2f 1g ] 2 B cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 98 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.035 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 41 B1 23 B2 23 A2 11 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.035 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.550606E-04 CPU time [min]: 0.003 Wall time [min]: 0.035 Calculation of kinetic energy integrals... CPU time [min]: 0.003 Wall time [min]: 0.035 Calculation of nuclear attraction integrals... CPU time [min]: 0.003 Wall time [min]: 0.035 Calculation of prescreening integrals... CPU time [min]: 0.059 Wall time [min]: 0.049 Calculation of two-electron integrals... 5% done. 23% done. 47% done. 74% done. 100% done. CPU time [min]: 0.628 Wall time [min]: 0.192 ************************ 2019-10-01 19:24:19 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 Allocation of 52.7 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.012 Wall time [min]: 0.006 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -1067.2250573488192913 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.018 Wall time [min]: 0.008 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -599.4373941502261687 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.024 Wall time [min]: 0.009 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -627.8060703646249294 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.030 Wall time [min]: 0.011 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -627.7925050988187650 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.036 Wall time [min]: 0.012 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -627.1751348057123323 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.042 Wall time [min]: 0.014 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -627.8258163971032673 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.048 Wall time [min]: 0.015 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -627.8305270845835366 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.053 Wall time [min]: 0.017 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -627.8313585634004994 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.059 Wall time [min]: 0.018 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -627.8318059803626738 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.065 Wall time [min]: 0.020 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -627.8319877512033145 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.070 Wall time [min]: 0.021 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -627.8320127364631844 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.076 Wall time [min]: 0.022 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -627.8320269339419610 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.082 Wall time [min]: 0.024 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -627.8320296249825105 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.088 Wall time [min]: 0.025 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -627.8320286575367390 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.094 Wall time [min]: 0.027 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -627.8320288614664832 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.100 Wall time [min]: 0.028 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -627.8320289567255941 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.106 Wall time [min]: 0.030 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -627.8320289715835543 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.112 Wall time [min]: 0.031 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -627.8320289811933890 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.118 Wall time [min]: 0.033 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 19 IS -627.8320289820396738 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.124 Wall time [min]: 0.034 ALPHA OCC: 10 3 3 1 BETA OCC: 8 2 2 0 ***HARTREE-FOCK ENERGY IN STEP 20 IS -627.8320289823886924 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 10 3 3 1 FINAL BETA OCC: 8 2 2 0 ***FINAL HARTREE-FOCK ENERGY: -627.8320289823886924 [AU] ***SEMICANONICAL ROHF ENERGY: -1075.6314093524199507 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-10-01 19:24:21 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Tue Oct 1 19:24:21 CDT 2019 Allocated memory: 54000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 98 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 98 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 98 1 integral transformation ======================================== Tue Oct 1 19:24:42 CDT 2019 ovirt terminated normally ************************ 2019-10-01 19:24:42 ************************* Executing uccsd... Allocation of 52.7 Gbytes of memory... CCSD(T) calculation. Reference energy [au]: -627.832028982389 MP2 correlation energy [au]: 17.826638240075 Total MP2 energy [au]: -610.005390742313 Starting CCSD iterations... Residual norm Correlation energy [au] ------------------------------------------------------------- Iteration 1 ******************** -36230.932581050554 Iteration 2 ******************** -132.873435194525 Iteration 3 ******************** 64239.822646582441 Iteration 4 ******************** 106.628109682494 Iteration 5 ******************** 3414.707170295567 Iteration 6 ******************** 508.445491771719 Iteration 7 ******************** 345.270758700322 Iteration 8 ******************** -41.333112100103 Iteration 9 ******************** -36.643303504356 Iteration 10 ******************** -35.701455657717 Iteration 11 ******************** -36.749684567854 Iteration 12 ******************** -39.780518841934 Iteration 13 ******************** -41.413712512902 Iteration 14 ******************** -51.017068264070 Iteration 15 ******************** -52.948202600434 Iteration 16 ******************** -56.774790754539 Iteration 17 ******************** -56.675236257573 Iteration 18 ******************** -57.192379936076 Iteration 19 ******************** -48.384748118050 Iteration 20 ******************** -48.521603327564 Iteration 21 ******************** -49.797681235880 Iteration 22 ******************** -49.018942315389 Iteration 23 ******************** -48.751631006891 Iteration 24 ******************** -49.177218422807 Iteration 25 ******************** -49.261068781404 Iteration 26 ******************** -50.158977249879 Iteration 27 ******************** -51.808108449778 Iteration 28 ******************** -52.128719466668 Iteration 29 ******************** -52.163782521213 Iteration 30 ******************** -52.088919772363 Iteration 31 ******************** -50.092531462749 Iteration 32 ******************** -50.471817219498 Iteration 33 ******************** -50.519330404315 Iteration 34 ******************** -50.807129747654 Iteration 35 ******************** -50.521286759760 Iteration 36 9344017.757336460054 -50.894246825907 slurmstepd: *** JOB 1508750 ON aleksandr-43-18 CANCELLED AT 2019-10-01T19:26:42 *** Child process recieved SIG# 15, exit Signal handler function recieved SIG# 15 pgrep -l -P 44328 Parent process recieves SIG# 31 44493 uccsd Sending signal 15 to child processes (last) pkill -15 -P 44328 Sending SIGKILL to child processes (last) pkill -9 -P 44328