********************************************************************** 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 15:32:09 ************************* Executing minp... Reading input from MINP... Input file: occ=10,7,4,2/10,7,4,2 basis=def2-tzvp 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-tzvp 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 15:32:09 ************************* 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: 10 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. 1 Ce def2-tzvp [ 14s 14p 10d 8f 1g | 10s 7p 5d 4f 1g ] 2 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 3 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] Total number of basis functions: 155 Effective core potentials: 1 Ce def2-ecp Generating initial guess for the SCF calculation... CPU time [min]: 0.005 Wall time [min]: 0.061 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 59 B1 43 B2 32 A2 21 Calculation of overlap integrals... CPU time [min]: 0.008 Wall time [min]: 0.062 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.109675E-02 CPU time [min]: 0.015 Wall time [min]: 0.063 Calculation of kinetic energy integrals... CPU time [min]: 0.015 Wall time [min]: 0.063 Calculation of nuclear attraction integrals... CPU time [min]: 0.016 Wall time [min]: 0.063 Calculation of core potential integrals... CPU time [min]: 0.079 Wall time [min]: 0.091 Calculation of prescreening integrals... CPU time [min]: 0.335 Wall time [min]: 0.129 Calculation of two-electron integrals... 2% done. 13% done. 33% done. 48% done. 63% done. 83% done. 100% done. CPU time [min]: 4.604 Wall time [min]: 0.673 ************************ 2019-10-16 15:32:50 ************************* 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]: 0.004 Wall time [min]: 0.002 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -612.3148395568831575 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.058 Wall time [min]: 0.012 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -562.7783869398947445 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.113 Wall time [min]: 0.021 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -379.2156178938745370 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.150 Wall time [min]: 0.030 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -572.6673895169595880 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.192 Wall time [min]: 0.040 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -620.1104526719068417 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.240 Wall time [min]: 0.049 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -623.1494291826154495 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.293 Wall time [min]: 0.058 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -623.3068599408150021 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.350 Wall time [min]: 0.067 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -623.4096762489274397 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.389 Wall time [min]: 0.077 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -623.4167933238149999 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.434 Wall time [min]: 0.086 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 10 IS -623.4175995840091673 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.483 Wall time [min]: 0.095 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 11 IS -623.4177768895459621 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.538 Wall time [min]: 0.105 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 12 IS -623.4178145685457366 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.572 Wall time [min]: 0.113 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 13 IS -623.4178222491732413 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.618 Wall time [min]: 0.121 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 14 IS -623.4178237583857936 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.655 Wall time [min]: 0.130 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 15 IS -623.4178238982771063 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.698 Wall time [min]: 0.140 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 16 IS -623.4178239127268171 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.746 Wall time [min]: 0.149 ALPHA OCC: 10 7 4 2 BETA OCC: 10 7 4 2 ***HARTREE-FOCK ENERGY IN STEP 17 IS -623.4178239142978555 [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: -623.4178239142978555 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-10-16 15:33:00 ************************* Normal termination of mrcc. **********************************************************************