********************************************************************** 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 ************************ 2019-08-14 21:26:07 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pvqz occ=9,3,3,1/8,3,3,0 scfdamp=0.2 calc=CCSDT symm=4 mult=3 mem=64000MB rohftype=semicanonical scftype=rohf scfmaxit=200 ccmaxit=300 geom=xyz 2 UCCSD(T)/USERDEF ENERGY=-997.66328047 V 0.0000000000 0.0000000000 0.0188401345 N 0.0000000000 0.0000000000 1.5811598655 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvqz 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=ccsdt ccmaxit=300 ccsdalg=disk ccprog=mrcc cctol=6 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=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=64000mb 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=9,3,3,1/8,3,3,0 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=0.2 scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=200 scftype=rohf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=4 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-08-14 21:26:07 ************************* Executing integ... Allocation of 62.5 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 30 Number of core electrons: 20 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 V 0.00000000 0.00000000 0.03560269 50.943962 23 2 N 0.00000000 0.00000000 2.98795911 14.003074 7 This molecule is linear. Rotational constants [cm-1]: 0.628781704866 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 V 0.00000000 0.00000000 -0.63655046 2 N 0.00000000 0.00000000 2.31580595 Nuclear repulsion energy [au]: 54.532711344135 Basis set information: Maximum angular momentum: h Maximum number of contracted Gaussians: 8 Maximum number of primitive Gaussians: 22 Spherical harmonic GTOs are used. 1 V cc-pvqz [ 22s 18p 11d 3f 2g 1h | 8s 7p 5d 3f 2g 1h ] 2 N cc-pvqz [ 12s 6p 3d 2f 1g | 5s 4p 3d 2f 1g ] Total number of basis functions: 159 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.048 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 62 B1 38 B2 38 A2 21 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.048 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.199226E-04 CPU time [min]: 0.005 Wall time [min]: 0.049 Calculation of kinetic energy integrals... CPU time [min]: 0.006 Wall time [min]: 0.049 Calculation of nuclear attraction integrals... CPU time [min]: 0.006 Wall time [min]: 0.049 Calculation of prescreening integrals... CPU time [min]: 0.274 Wall time [min]: 0.071 Calculation of two-electron integrals... 1% done. 12% done. 34% done. 54% done. 79% done. 100% done. CPU time [min]: 4.595 Wall time [min]: 0.432 ************************ 2019-08-14 21:26:33 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 Allocation of 62.5 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.002 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -996.7436659347773684 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.046 Wall time [min]: 0.007 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -567.6840496990555494 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.089 Wall time [min]: 0.011 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -594.6785778984512945 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.132 Wall time [min]: 0.016 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -595.0519817058450371 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.174 Wall time [min]: 0.020 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -595.0871878267598731 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.217 Wall time [min]: 0.025 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -595.1014701098282558 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.259 Wall time [min]: 0.029 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -595.1083713032850255 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.302 Wall time [min]: 0.033 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -595.1131525701473493 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.344 Wall time [min]: 0.038 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -595.1140154019325337 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.387 Wall time [min]: 0.042 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -595.1145284292408633 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.429 Wall time [min]: 0.047 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -595.1145746563300918 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.472 Wall time [min]: 0.051 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -595.1145991063892779 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.515 Wall time [min]: 0.056 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -595.1146013379913029 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.557 Wall time [min]: 0.060 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -595.1146012659851294 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.600 Wall time [min]: 0.065 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -595.1146010394146515 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.642 Wall time [min]: 0.069 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -595.1146010109034705 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.685 Wall time [min]: 0.074 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -595.1146009931466097 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 9 3 3 1 FINAL BETA OCC: 8 3 3 0 ***FINAL HARTREE-FOCK ENERGY: -595.1146009931466097 [AU] ***SEMICANONICAL ROHF ENERGY: -1008.6754679672950488 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-08-14 21:26:38 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed Aug 14 21:26:38 EDT 2019 Allocated memory: 64000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 159 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 159 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 159 1 integral transformation ======================================== Wed Aug 14 21:31:45 EDT 2019 ovirt terminated normally ************************ 2019-08-14 21:31:45 ************************* 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... Number of floating-point operations per iteration step: 2.5453E+12 Probable CPU time per iteration step (hours): 25.45 Required memory (Mbytes): 56249.2 Number of intermediates: 69 Number of intermediates to be stored: 30 Length of intermediate file (Mbytes): 1999.1 ************************ 2019-08-14 21:31:45 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 298 Number of alpha electrons: 6 Number of beta electrons: 4 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 4 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 427 Number of 2 -fold excitations: 180132 Number of 3 -fold excitations: 38376540 Total number of configurations: 38557100 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 1511.8 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 3013.7635 5613.1835 Integer: 183.0886 Total: 3196.8521 5796.2721 ************************ 2019-08-14 21:32:00 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 12 Allocation of 5613.2 Mbytes of memory... Number of spinorbitals: 298 Number of alpha electrons: 6 Number of beta electrons: 4 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 4 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 427 Number of 2-fold excitations: 180132 Number of 3-fold excitations: 38376540 Total number of determinants: 38557100 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 1511.8 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -944.150138277756 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 11.14606426 CPU time [min]: 25.666 Wall time [min]: 5.768 Iteration 1 CC energy: -140.16672350 Energy decrease: 803.98341478 ====================================================================== Norm of residual vector: 99036.98590947 CPU time [min]: 48.849 Wall time [min]: 9.204 Iteration 2 CC energy: -141.91810867 Energy decrease: 1.75138517 ====================================================================== Norm of residual vector: 97549.90243830 CPU time [min]: 73.416 Wall time [min]: 12.769 Iteration 3 CC energy: -146.76215333 Energy decrease: 4.84404466 ====================================================================== Norm of residual vector: 97180.58583514 CPU time [min]: 97.638 Wall time [min]: 16.324 Iteration 4 CC energy: -146.95181061 Energy decrease: 0.18965728 ====================================================================== Norm of residual vector: 97190.45047005 CPU time [min]: 122.746 Wall time [min]: 19.970 Iteration 5 CC energy: -147.09382153 Energy decrease: 0.14201092 ====================================================================== Norm of residual vector: 97197.65296692 CPU time [min]: 147.924 Wall time [min]: 23.642 Iteration 6 CC energy: -147.63523668 Energy decrease: 0.54141516 ====================================================================== Norm of residual vector: 97234.44474809 CPU time [min]: 173.610 Wall time [min]: 27.383 Iteration 7 CC energy: -148.26372493 Energy decrease: 0.62848825 ======================================================================