********************************************************************** 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 ************************ 2019-10-25 10:59:39 ************************* Executing minp... Reading input from MINP... Input file: occ=10,4,4,2/9,4,4,1 basis=def2-SVP ecp=atomtype Ce:def2-ECP verbosity=3 mult=3 mem=88000MB scfiguess=mo scftype=rohf rohftype=semicanonical scfmaxit=200 ccmaxit=300 geom=xyz 2 UCCSD(T)/CE=CC-PVQZ-DK3,O=CC-PVQZ-DK ENERGY=-8932.58184660 Ce 0.0000000000 0.0000000000 0.0035294674 O 0.0000000000 0.0000000000 1.8144705326 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=def2-svp 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=scf 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=atomtype 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=88000mb 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=10,4,4,2/9,4,4,1 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=6 scfext=10 scfiguess=mo scflshift=off scfmaxit=200 scftype=rohf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs usedisk=2 verbosity=3 wpairtol=0.100000000E-05 ************************ 2019-10-25 10:59:40 ************************* Executing integ... Allocation of 85.9 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 38 Number of core electrons: 28 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ce 0.00000000 0.00000000 0.00666973 139.905433 58 2 O 0.00000000 0.00000000 3.42885237 15.994915 8 This molecule is linear. Rotational constants [cm-1]: 0.358111642640 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 Ce 0.00000000 0.00000000 -0.35110582 2 O 0.00000000 0.00000000 3.07107682 Nuclear repulsion energy [au]: 70.130681224998 Basis set information: Maximum angular momentum: h Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. 1 Ce def2-svp [ 14s 12p 9d 7f 1g | 10s 6p 4d 3f 1g ] 2 O def2-svp [ 7s 4p 1d | 3s 2p 1d ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1Ce1s 1Ce2s 1Ce3s 1Ce4s 1Ce5s 1Ce6s 1Ce7s 1Ce8s 1Ce9s 1Ce10s 1 1Ce1pz 1Ce1py 1Ce1px 1Ce2pz 1Ce2py 1Ce2px 1Ce3pz 1Ce3py 1Ce3px 1Ce4pz 2 1Ce4py 1Ce4px 1Ce5pz 1Ce5py 1Ce5px 1Ce6pz 1Ce6py 1Ce6px 1Ce1d-2 1Ce1d-1 3 1Ce1d0 1Ce1d+1 1Ce1d+2 1Ce2d-2 1Ce2d-1 1Ce2d0 1Ce2d+1 1Ce2d+2 1Ce3d-2 1Ce3d-1 4 1Ce3d0 1Ce3d+1 1Ce3d+2 1Ce4d-2 1Ce4d-1 1Ce4d0 1Ce4d+1 1Ce4d+2 1Ce1f-3 1Ce1f-2 5 1Ce1f-1 1Ce1f0 1Ce1f+1 1Ce1f+2 1Ce1f+3 1Ce2f-3 1Ce2f-2 1Ce2f-1 1Ce2f0 1Ce2f+1 6 1Ce2f+2 1Ce2f+3 1Ce3f-3 1Ce3f-2 1Ce3f-1 1Ce3f0 1Ce3f+1 1Ce3f+2 1Ce3f+3 1Ce1g-4 7 1Ce1g-3 1Ce1g-2 1Ce1g-1 1Ce1g0 1Ce1g+1 1Ce1g+2 1Ce1g+3 1Ce1g+4 2O1s 2O2s 8 2O3s 2O1pz 2O1py 2O1px 2O2pz 2O2py 2O2px 2O1d-2 2O1d-1 2O1d0 9 2O1d+1 2O1d+2 Maximum number of basis functions per shell: 21 Total number of basis functions: 92 Effective core potentials: 1 Ce def2-ecp 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 40 B1 21 B2 21 A2 10 Calculation of overlap integrals... CPU time [min]: 0.008 Wall time [min]: 0.006 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.116078E-02 CPU time [min]: 0.043 Wall time [min]: 0.009 Calculation of kinetic energy integrals... CPU time [min]: 0.043 Wall time [min]: 0.009 Calculation of nuclear attraction integrals... CPU time [min]: 0.043 Wall time [min]: 0.009 Calculation of core potential integrals... CPU time [min]: 0.120 Wall time [min]: 0.021 Calculation of prescreening integrals... CPU time [min]: 0.398 Wall time [min]: 0.048 Calculation of two-electron integrals... 1% done. 32% done. 52% done. 80% done. 100% done. CPU time [min]: 2.186 Wall time [min]: 0.203 ************************ 2019-10-25 10:59:52 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-05 tolerance in density deviation 0.100000E-05 @scfsetup: maximum number of iterations: 200 @scfsetup: restricted open shell hf calc semicanonical orbitals @scfsetup: restarting scf from MOCOEF file @scfsetup: occupation set: by user in MINP @scfsetup: the forced occuapation is ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 200 @scfsetup: diis runs in every iteration Allocation of 85.9 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.035 Wall time [min]: 0.005 Gap [au]: 0.00000000 RMS of total difference density: 0.00413004708021 RMS of open-shell difference density: 0.00294516274998 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -548.3470653296304818 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.047 Wall time [min]: 0.006 DIIS is running in this iteration step. RMS of [F,P]: 0.00198461089787 Gap [au]: 0.06350192 RMS of total difference density: 0.00261205217864 RMS of open-shell difference density: 0.00163633694548 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -548.3484754960156806 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.056 Wall time [min]: 0.007 DIIS is running in this iteration step. RMS of [F,P]: 0.00186221209669 Gap [au]: 0.07800612 RMS of total difference density: 0.00101787336701 RMS of open-shell difference density: 0.00047498910004 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -548.3492657739000151 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.065 Wall time [min]: 0.008 DIIS is running in this iteration step. RMS of [F,P]: 0.00049604954099 Gap [au]: 0.07251160 RMS of total difference density: 0.00037574724673 RMS of open-shell difference density: 0.00033207507367 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -548.3501528931950588 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.074 Wall time [min]: 0.008 DIIS is running in this iteration step. RMS of [F,P]: 0.00045269874720 Gap [au]: 0.07216724 RMS of total difference density: 0.00050318817653 RMS of open-shell difference density: 0.00044244016316 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -548.3504535625162362 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.083 Wall time [min]: 0.009 DIIS is running in this iteration step. RMS of [F,P]: 0.00050791829354 Gap [au]: 0.07259080 RMS of total difference density: 0.00234242297799 RMS of open-shell difference density: 0.00210125545506 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -548.3500356552303856 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.092 Wall time [min]: 0.010 DIIS is running in this iteration step. RMS of [F,P]: 0.00055406754049 Gap [au]: 0.07286482 RMS of total difference density: 0.00039058319722 RMS of open-shell difference density: 0.00038920469769 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -548.3520684889571157 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.101 Wall time [min]: 0.011 DIIS is running in this iteration step. RMS of [F,P]: 0.00082916903829 Gap [au]: 0.07390368 RMS of total difference density: 0.00339647570128 RMS of open-shell difference density: 0.00288331356363 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -548.3524208278232663 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.110 Wall time [min]: 0.012 DIIS is running in this iteration step. RMS of [F,P]: 0.00128656666726 Gap [au]: 0.07775061 RMS of total difference density: 0.00202952787159 RMS of open-shell difference density: 0.00168720314045 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -548.3494799311357610 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.119 Wall time [min]: 0.013 DIIS is running in this iteration step. RMS of [F,P]: 0.00213635323852 Gap [au]: 0.08603476 RMS of total difference density: 0.00089971261329 RMS of open-shell difference density: 0.00078436336793 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -548.3475785787538825 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.128 Wall time [min]: 0.013 DIIS is running in this iteration step. RMS of [F,P]: 0.00185602276565 Gap [au]: 0.08570669 RMS of total difference density: 0.00255540345382 RMS of open-shell difference density: 0.00184676507338 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -548.3484716858245065 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.137 Wall time [min]: 0.014 DIIS is running in this iteration step. RMS of [F,P]: 0.00377144822797 Gap [au]: 0.08608851 RMS of total difference density: 0.00193647879931 RMS of open-shell difference density: 0.00176838089486 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -548.3450972254005364 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.145 Wall time [min]: 0.015 DIIS is running in this iteration step. RMS of [F,P]: 0.00444048712811 Gap [au]: 0.08689371 RMS of total difference density: 0.00057916262039 RMS of open-shell difference density: 0.00055452873678 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 13 IS -548.3423546501783221 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.153 Wall time [min]: 0.016 DIIS is running in this iteration step. RMS of [F,P]: 0.00450930680993 Gap [au]: 0.08652262 RMS of total difference density: 0.00024277596727 RMS of open-shell difference density: 0.00023108960631 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 14 IS -548.3427992316717337 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.161 Wall time [min]: 0.016 DIIS is running in this iteration step. RMS of [F,P]: 0.00445767548895 Gap [au]: 0.08668702 RMS of total difference density: 0.00012357230447 RMS of open-shell difference density: 0.00011793320601 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 15 IS -548.3426622473089083 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.169 Wall time [min]: 0.017 DIIS is running in this iteration step. RMS of [F,P]: 0.00447741623458 Gap [au]: 0.08660231 RMS of total difference density: 0.00006006777092 RMS of open-shell difference density: 0.00005698354537 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 16 IS -548.3427404644154421 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.177 Wall time [min]: 0.018 DIIS is running in this iteration step. RMS of [F,P]: 0.00446459700557 Gap [au]: 0.08664484 RMS of total difference density: 0.00003119564879 RMS of open-shell difference density: 0.00002954239051 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 17 IS -548.3427108886464794 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.185 Wall time [min]: 0.018 DIIS is running in this iteration step. RMS of [F,P]: 0.00447136999186 Gap [au]: 0.08662250 RMS of total difference density: 0.00001645538464 RMS of open-shell difference density: 0.00001555457083 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 18 IS -548.3427247523960659 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.192 Wall time [min]: 0.019 DIIS is running in this iteration step. RMS of [F,P]: 0.00446769785868 Gap [au]: 0.08663433 RMS of total difference density: 0.00000886871060 RMS of open-shell difference density: 0.00000837388786 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 19 IS -548.3427183832175160 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.200 Wall time [min]: 0.020 DIIS is running in this iteration step. RMS of [F,P]: 0.00446967889797 Gap [au]: 0.08662796 RMS of total difference density: 0.00000485272626 RMS of open-shell difference density: 0.00000458038434 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 20 IS -548.3427214048954283 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.208 Wall time [min]: 0.021 DIIS is running in this iteration step. RMS of [F,P]: 0.00446861579859 Gap [au]: 0.08663143 RMS of total difference density: 0.00000268879957 RMS of open-shell difference density: 0.00000253769839 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 21 IS -548.3427199303001771 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.216 Wall time [min]: 0.021 DIIS is running in this iteration step. RMS of [F,P]: 0.00446918981048 Gap [au]: 0.08662953 RMS of total difference density: 0.00000150436345 RMS of open-shell difference density: 0.00000142012173 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 22 IS -548.3427206618788432 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.224 Wall time [min]: 0.022 DIIS is running in this iteration step. RMS of [F,P]: 0.00446887889516 Gap [au]: 0.08663058 RMS of total difference density: 0.00000084825156 RMS of open-shell difference density: 0.00000080098376 ALPHA OCC: 10 4 4 2 BETA OCC: 9 4 4 1 ***HARTREE-FOCK ENERGY IN STEP 23 IS -548.3427202917197292 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 10 4 4 2 FINAL BETA OCC: 9 4 4 1 ***FINAL HARTREE-FOCK ENERGY: -548.3427202917197292 [AU] ***SEMICANONICAL ROHF ENERGY: -548.3427204816790663 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A1 -20.525103 -20.524944 2 A1 -12.418752 -12.411408 3 B1 -9.159589 -9.151590 4 B2 -9.159589 -9.151590 5 A1 -9.154367 -9.150748 6 A2 -4.919679 -4.899480 7 A1 -4.916626 -4.912010 8 B2 -4.909485 -4.905858 9 B1 -4.909485 -4.905858 10 A1 -4.907386 -4.905143 11 A1 -1.983331 -1.947732 12 A1 -1.334151 -1.326652 13 B1 -1.145550 -1.079901 14 B2 -1.145550 -1.079901 15 A1 -0.968558 -0.959644 16 B1 -0.471102 -0.466203 17 B2 -0.471102 -0.466203 18 A1 -0.453722 -0.445070 19 A2 -0.250671 0.123747 20 A1 -0.196458 0.008267 21 B1 0.024100 0.066653 22 B2 0.024100 0.066653 23 A1 0.071987 0.097993 24 A1 0.079155 0.108643 25 A1 0.082170 0.120761 26 B1 0.137153 0.158837 27 B2 0.137153 0.158837 28 A1 0.164192 0.176168 29 B2 0.204432 0.230456 30 B1 0.204432 0.230456 31 A2 0.206374 0.228048 32 A1 0.217074 0.220590 33 B1 0.244847 0.253833 34 B2 0.244847 0.253833 35 A1 0.299343 0.313854 36 A2 0.607567 0.690362 37 B1 0.644283 0.669196 38 B2 0.644283 0.669196 39 A1 0.660831 0.676119 40 A1 0.680828 0.699287 41 B1 0.692500 0.731847 42 B2 0.692500 0.731847 43 A1 0.775345 0.805314 44 A1 0.919985 0.939910 45 B2 0.990272 1.040861 46 B1 0.990272 1.040861 47 A2 0.993596 1.033306 48 A1 1.012163 1.021953 49 B2 1.095501 1.109906 50 B1 1.095501 1.109906 51 A1 1.209893 1.216396 52 A1 1.272430 1.285731 53 B1 1.351792 1.353759 54 B2 1.351792 1.353759 55 A2 1.496538 1.521469 56 A1 1.501746 1.509395 57 A2 1.511399 1.550689 58 A1 1.511701 1.550827 59 B2 1.524482 1.547942 60 B1 1.524482 1.547942 61 A1 1.622532 1.628214 62 B1 1.651728 1.663588 63 B2 1.651728 1.663588 64 A1 2.203976 2.212858 65 A2 3.111545 3.114030 66 A1 3.112214 3.112800 67 A1 3.285850 3.291225 68 B1 3.391433 3.396105 69 B2 3.391433 3.396105 70 B1 3.499592 3.524601 71 B2 3.499592 3.524601 72 A2 3.527320 3.547412 73 A1 3.533595 3.537922 74 A1 3.663812 3.673455 75 B1 3.703467 3.713789 76 B2 3.703467 3.713789 77 B1 3.811001 3.824317 78 B2 3.811001 3.824317 79 A1 4.220088 4.226081 80 A2 4.381795 4.416387 81 A1 4.397291 4.403599 82 B1 4.476607 4.483535 83 B2 4.476607 4.483535 84 A1 5.003670 5.010030 85 A1 6.562019 6.572066 86 B1 48.029385 48.032345 87 B2 48.029385 48.032345 88 A1 48.184002 48.185675 89 A1 54.297570 54.300704 90 A1 132.939978 132.940123 91 A1 227.645200 227.645665 92 A1 436.543055 436.543246 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-10-25 10:59:53 ************************* Normal termination of mrcc. **********************************************************************