********************************************************************** 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 14:50:37 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pvtz occ=9,3,3,1/8,3,3,0 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-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=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=off 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 14:50:37 ************************* 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: g Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 20 Spherical harmonic GTOs are used. 1 V cc-pvtz [ 20s 16p 8d 2f 1g | 7s 6p 4d 2f 1g ] 2 N 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]: 0.005 Wall time [min]: 0.052 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]: 0.006 Wall time [min]: 0.053 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.567521E-04 CPU time [min]: 0.009 Wall time [min]: 0.053 Calculation of kinetic energy integrals... CPU time [min]: 0.009 Wall time [min]: 0.053 Calculation of nuclear attraction integrals... CPU time [min]: 0.010 Wall time [min]: 0.053 Calculation of prescreening integrals... CPU time [min]: 0.159 Wall time [min]: 0.068 Calculation of two-electron integrals... 5% done. 23% done. 47% done. 74% done. 100% done. CPU time [min]: 1.843 Wall time [min]: 0.208 ************************ 2019-08-14 14:50:50 ************************* 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]: 0.005 Wall time [min]: 0.002 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -996.5251884278887928 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.021 Wall time [min]: 0.004 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -992.6525801858275599 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.037 Wall time [min]: 0.005 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -988.3452889920661164 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.052 Wall time [min]: 0.007 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -995.9964621986836164 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.068 Wall time [min]: 0.008 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -997.1209847584250383 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.084 Wall time [min]: 0.009 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -997.1996333039726323 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.099 Wall time [min]: 0.011 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -997.2062068577636182 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.142 Wall time [min]: 0.015 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -997.2072187246753856 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.158 Wall time [min]: 0.016 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -997.2075443336570970 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.174 Wall time [min]: 0.018 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -997.2077946149188392 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.190 Wall time [min]: 0.019 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -997.2080467763042861 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.205 Wall time [min]: 0.021 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -997.2082484180376696 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.221 Wall time [min]: 0.022 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -997.2082890267492985 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.237 Wall time [min]: 0.023 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -997.2082961807874426 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.252 Wall time [min]: 0.025 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -997.2082964014970230 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.268 Wall time [min]: 0.026 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -997.2082964287317282 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.284 Wall time [min]: 0.028 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -997.2082964338267175 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.299 Wall time [min]: 0.029 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -997.2082964339510909 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.315 Wall time [min]: 0.031 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 19 IS -997.2082964339612090 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.331 Wall time [min]: 0.032 ALPHA OCC: 9 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 20 IS -997.2082964339620048 [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: -997.2082964339620048 [AU] ***SEMICANONICAL ROHF ENERGY: -997.2082964339617774 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-08-14 14:50:52 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed Aug 14 14:50:52 EDT 2019 Allocated memory: 64000 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 ======================================== Wed Aug 14 14:51:34 EDT 2019 ovirt terminated normally ************************ 2019-08-14 14:51:35 ************************* 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: 1.9606E+11 Probable CPU time per iteration step (hours): 1.96 Required memory (Mbytes): 6251.1 Number of intermediates: 69 Number of intermediates to be stored: 30 Length of intermediate file (Mbytes): 254.7 ************************ 2019-08-14 14:51:36 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of6251.1 Mbytes of memory... Number of spinorbitals: 176 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: 252 Number of 2 -fold excitations: 59905 Number of 3 -fold excitations: 7288320 Total number of configurations: 7348478 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 194.0 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 506.1521 808.6211 Integer: 35.4752 Total: 541.6273 844.0963 ************************ 2019-08-14 14:51:38 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 12 Allocation of 808.6 Mbytes of memory... Number of spinorbitals: 176 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: 252 Number of 2-fold excitations: 59905 Number of 3-fold excitations: 7288320 Total number of determinants: 7348478 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 194.0 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -997.208296433958 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.17024433 CPU time [min]: 7.730 Wall time [min]: 1.215 Iteration 1 CC energy: -997.65717255 Energy decrease: 0.44887612 ====================================================================== Norm of residual vector: 0.64390413 CPU time [min]: 15.027 Wall time [min]: 2.048 Iteration 2 CC energy: -997.58138428 Energy decrease: 0.07578827 ====================================================================== Norm of residual vector: 0.21084703 CPU time [min]: 22.465 Wall time [min]: 2.789 Iteration 3 CC energy: -997.60999677 Energy decrease: 0.02861249 ====================================================================== Norm of residual vector: 0.09873748 CPU time [min]: 30.034 Wall time [min]: 3.539 Iteration 4 CC energy: -997.63609370 Energy decrease: 0.02609693 ====================================================================== Norm of residual vector: 0.05310520 CPU time [min]: 37.706 Wall time [min]: 4.298 Iteration 5 CC energy: -997.64042027 Energy decrease: 0.00432657 ====================================================================== Norm of residual vector: 0.02608814 CPU time [min]: 45.518 Wall time [min]: 5.070 Iteration 6 CC energy: -997.63930177 Energy decrease: 0.00111850 ====================================================================== Norm of residual vector: 0.01453487 CPU time [min]: 53.443 Wall time [min]: 5.851 Iteration 7 CC energy: -997.64038780 Energy decrease: 0.00108603 ====================================================================== Norm of residual vector: 0.00967167 CPU time [min]: 61.532 Wall time [min]: 6.646 Iteration 8 CC energy: -997.64104103 Energy decrease: 0.00065324 ====================================================================== Norm of residual vector: 0.00581107 CPU time [min]: 69.759 Wall time [min]: 7.455 Iteration 9 CC energy: -997.64091805 Energy decrease: 0.00012299 ====================================================================== Norm of residual vector: 0.00425262 CPU time [min]: 78.059 Wall time [min]: 8.276 Iteration 10 CC energy: -997.64105208 Energy decrease: 0.00013403 ====================================================================== Norm of residual vector: 0.00287602 CPU time [min]: 87.276 Wall time [min]: 9.185 Iteration 11 CC energy: -997.64127035 Energy decrease: 0.00021827 ====================================================================== Norm of residual vector: 0.00176863 CPU time [min]: 96.577 Wall time [min]: 10.116 Iteration 12 CC energy: -997.64126125 Energy decrease: 0.00000910 ====================================================================== Norm of residual vector: 0.00111752 CPU time [min]: 106.395 Wall time [min]: 11.115 Iteration 13 CC energy: -997.64126932 Energy decrease: 0.00000807 ====================================================================== Norm of residual vector: 0.00069793 CPU time [min]: 115.950 Wall time [min]: 12.059 Iteration 14 CC energy: -997.64127570 Energy decrease: 0.00000637 ====================================================================== Norm of residual vector: 0.00040578 CPU time [min]: 125.399 Wall time [min]: 12.985 Iteration 15 CC energy: -997.64130789 Energy decrease: 0.00003219 ====================================================================== Norm of residual vector: 0.00024581 CPU time [min]: 135.398 Wall time [min]: 13.965 Iteration 16 CC energy: -997.64129926 Energy decrease: 0.00000863 ====================================================================== Norm of residual vector: 0.00014848 CPU time [min]: 145.536 Wall time [min]: 14.957 Iteration 17 CC energy: -997.64129551 Energy decrease: 0.00000375 ====================================================================== Norm of residual vector: 0.00008347 CPU time [min]: 155.332 Wall time [min]: 15.917 Iteration 18 CC energy: -997.64129939 Energy decrease: 0.00000388 ====================================================================== Norm of residual vector: 0.00004480 CPU time [min]: 165.785 Wall time [min]: 16.934 Iteration 19 CC energy: -997.64130039 Energy decrease: 0.00000100 ====================================================================== Norm of residual vector: 0.00002762 CPU time [min]: 176.296 Wall time [min]: 17.961 Iteration 20 CC energy: -997.64129971 Energy decrease: 0.00000068 ====================================================================== Norm of residual vector: 0.00001738 CPU time [min]: 186.768 Wall time [min]: 18.982 Iteration 21 CC energy: -997.64129964 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00001083 CPU time [min]: 197.491 Wall time [min]: 20.027 Iteration 22 CC energy: -997.64130017 Energy decrease: 0.00000054 ====================================================================== Norm of residual vector: 0.00000631 CPU time [min]: 208.410 Wall time [min]: 21.085 Iteration 23 CC energy: -997.64130001 Energy decrease: 0.00000016 ====================================================================== Norm of residual vector: 0.00000341 CPU time [min]: 219.644 Wall time [min]: 22.172 Iteration 24 CC energy: -997.64129998 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000187 CPU time [min]: 230.514 Wall time [min]: 23.223 Iteration 25 CC energy: -997.64129996 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000107 CPU time [min]: 241.310 Wall time [min]: 24.262 Iteration 26 CC energy: -997.64129998 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000061 CPU time [min]: 247.849 Wall time [min]: 24.918 Iteration 27 CC energy: -997.64129997 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 27 steps. Final results: Total CCSDT energy [au]: -997.641299974382 ************************ 2019-08-14 15:16:34 ************************* Normal termination of mrcc. **********************************************************************