********************************************************************** 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 ************************ 2019-10-16 15:27:10 ************************* Executing minp... Reading input from MINP... Input file: occ=10,7,4,2/10,7,4,2 basis=def2-qzvp ecp=atomtype Ce:def2-ECP mult=1 mem=120000MB scftype=rhf scfmaxit=200 ccmaxit=300 geom=xyz 3 CCSD(T)/CE=CC-PVTZ-DK3,O=CC-PVTZ-DK ENERGY=-9007.82222847 Ce 0.0000000000 0.0000000000 0.2864086756 O -1.5958368287 0.0000000000 -0.5919159893 O 1.5958368287 0.0000000000 -0.5919159893 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=def2-qzvp 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=120000mb molden=on mulmet=0 mult=1 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=10,7,4,2/10,7,4,2 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=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=6 scfext=10 scfiguess=sad scflshift=off scfmaxit=200 scftype=rhf 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=2 wpairtol=0.100000000E-05 ************************ 2019-10-16 15:27:10 ************************* Executing integ... Allocation of 117.2 Gbytes of memory... Number of atoms: 3 Charge: 0 Number of electrons: 46 Number of core electrons: 30 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ce 0.00000000 0.00000000 0.54123396 139.905433 58 2 O -3.01569455 0.00000000 -1.11855911 15.994915 8 3 O 3.01569455 0.00000000 -1.11855911 15.994915 8 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 0.839273953044 0.206922448300 0.165996194343 Point group: C2v Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 Ce 0.00000000 0.00000000 0.30888866 2 O 0.00000000 -3.01569455 -1.35090441 3 O 0.00000000 3.01569455 -1.35090441 Nuclear repulsion energy [au]: 150.053410713785 Basis set information: Maximum angular momentum: h Maximum number of contracted Gaussians: 11 Maximum number of primitive Gaussians: 18 Spherical harmonic GTOs are used. 1 Ce def2-qzvp [ 16s 18p 11d 10f 3g | 11s 9p 6d 5f 2g ] 2 O def2-qzvp [ 15s 8p 3d 2f 1g | 7s 4p 3d 2f 1g ] 3 O def2-qzvp [ 15s 8p 3d 2f 1g | 7s 4p 3d 2f 1g ] Total number of basis functions: 235 Effective core potentials: 1 Ce def2-ecp Generating initial guess for the SCF calculation... CPU time [min]: 0.005 Wall time [min]: 0.081 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 85 B1 66 B2 49 A2 35 Calculation of overlap integrals... CPU time [min]: 0.007 Wall time [min]: 0.081 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.360527E-03 CPU time [min]: 0.013 Wall time [min]: 0.082 Calculation of kinetic energy integrals... CPU time [min]: 0.013 Wall time [min]: 0.082 Calculation of nuclear attraction integrals... CPU time [min]: 0.013 Wall time [min]: 0.082 Calculation of core potential integrals... CPU time [min]: 0.126 Wall time [min]: 0.156 Calculation of prescreening integrals... CPU time [min]: 0.757 Wall time [min]: 0.258 Calculation of two-electron integrals... 1% done. 13% done. 27% done. 38% done. 49% done. 66% done. 86% done. 100% done. CPU time [min]: 17.929 Wall time [min]: 2.483 ************************ 2019-10-16 15:29:39 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 Allocation of 117.2 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.002 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -609.6411481118215079 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.098 Wall time [min]: 0.049 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -546.1989615926005399 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.186 Wall time [min]: 0.096 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -280.5266611542740520 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.286 Wall time [min]: 0.148 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -441.6326112474039292 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.354 Wall time [min]: 0.190 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -439.6593882788640713 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.427 Wall time [min]: 0.227 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -447.4486433077956917 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.499 Wall time [min]: 0.264 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -454.6325152516412800 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.568 Wall time [min]: 0.301 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -456.0743344154313945 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.635 Wall time [min]: 0.338 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -456.3087395878694679 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.701 Wall time [min]: 0.375 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 10 IS -458.4817153413559936 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.766 Wall time [min]: 0.412 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 11 IS -459.4356607494105447 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.828 Wall time [min]: 0.448 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 12 IS -460.7402039342707667 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.894 Wall time [min]: 0.482 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 13 IS -459.7584404078156695 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.978 Wall time [min]: 0.520 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 14 IS -458.2864931157919273 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 1.057 Wall time [min]: 0.557 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 15 IS -456.9344226274931771 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.134 Wall time [min]: 0.594 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 16 IS -459.7865531822490084 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.209 Wall time [min]: 0.631 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 17 IS -447.6029052184492230 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 1.283 Wall time [min]: 0.668 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 18 IS -445.4606817741837403 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 1.349 Wall time [min]: 0.706 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 19 IS -445.3623767132833109 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 1.454 Wall time [min]: 0.746 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 20 IS -445.3615717463956116 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 1.537 Wall time [min]: 0.784 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 21 IS -445.3614356320085790 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 1.611 Wall time [min]: 0.822 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 22 IS -445.3614203723534501 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 1.675 Wall time [min]: 0.859 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 23 IS -445.3614186529202925 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 1.760 Wall time [min]: 0.897 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 24 IS -445.3614184745822513 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 10 7 4 2 FINAL BETA OCC: 10 7 4 2 ***FINAL HARTREE-FOCK ENERGY: -445.3614184745822513 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-10-16 15:30:36 ************************* Normal termination of mrcc. **********************************************************************