********************************************************************** 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 ************************ 2022-10-07 23:20:05 ************************* Executing minp... Reading input from MINP... Input file: # DF-MP2 calculation for the bromine molecule with the def2-QZVPP basis and def2-QZVPP-RI-JK auxiliary basis set for SCF and def2-QZVPP-RI for MP2 basis=def2-QZVPP calc=MP2 mem=500MB test=-5145.268750452260 unit=bohr geom Br Br 1 R R=4.000000000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=def2-qzvpp 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=mp2 ccmaxit=50 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=auto dfbasis_scf=auto dfintran=drpa 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=zmat 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=500mb molden=on mulmet=0 mult= 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= 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=50 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=occ temp=298.15 test=-5145.268750452260 tprint=off uncontract=off unit=bohr usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2022-10-07 23:20:05 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 70 Number of core electrons: 56 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Br 0.00000000 0.00000000 0.00000000 78.918336 35 2 Br 4.00000000 0.00000000 0.00000000 78.918336 35 This molecule is linear. Rotational constants [cm-1]: 0.095351235520 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Br 0.00000000 0.00000000 -2.00000000 2 Br 0.00000000 0.00000000 2.00000000 Nuclear repulsion energy [au]: 306.250000000000 Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 17 Maximum number of primitive Gaussians: 24 Spherical harmonic GTOs are used. Conventional basis set: 1 Br def2-qzvpp [ 24s 20p 10d 4f 1g | 11s 7p 4d 4f 1g ] 2 Br def2-qzvpp [ 24s 20p 10d 4f 1g | 11s 7p 4d 4f 1g ] Total number of basis functions: 178 Fitting basis set for the SCF calculation: 1 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] 2 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] Total number of basis functions: 532 Fitting basis set for the correlation calculation: 1 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] 2 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] Total number of basis functions: 596 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.003 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 37 B1g 10 B2g 21 B3g 21 Au 10 B1u 37 B2u 21 B3u 21 Calculation of overlap integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.384996E-03 CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of nuclear attraction integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of prescreening integrals... CPU time [min]: 0.107 Wall time [min]: 0.029 Calculation of two-center Coulomb integrals... 1% done. 19% done. 37% done. 52% done. 70% done. 88% done. 100% done. CPU time [min]: 0.108 Wall time [min]: 0.029 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.115 Wall time [min]: 0.031 Calculation of three-center Coulomb integrals... 3% done. 20% done. 32% done. 46% done. 63% done. 90% done. 100% done. CPU time [min]: 0.128 Wall time [min]: 0.035 ************************ 2022-10-07 23:20:07 ************************* Executing scf... Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.005 Wall time [min]: 0.003 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 1 IS -5139.8384395566699823 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.006 Wall time [min]: 0.003 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.009 Wall time [min]: 0.004 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 2 IS -5143.9390281538053387 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.010 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.013 Wall time [min]: 0.005 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 3 IS -5144.6107684884782429 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.014 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.018 Wall time [min]: 0.006 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 4 IS -5144.9100702473169804 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.018 Wall time [min]: 0.006 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.022 Wall time [min]: 0.007 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 5 IS -5144.9105837739216440 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.022 Wall time [min]: 0.007 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.026 Wall time [min]: 0.008 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 6 IS -5144.9106641082889837 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.026 Wall time [min]: 0.008 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.030 Wall time [min]: 0.009 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 7 IS -5144.9106737426736800 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.030 Wall time [min]: 0.009 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.034 Wall time [min]: 0.010 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 8 IS -5144.9106741952764423 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.034 Wall time [min]: 0.010 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.038 Wall time [min]: 0.011 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 9 IS -5144.9106742019012017 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.038 Wall time [min]: 0.011 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.042 Wall time [min]: 0.012 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 10 IS -5144.9106742020749152 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 9 1 4 4 1 8 4 4 FINAL BETA OCC: 9 1 4 4 1 8 4 4 ***FINAL HARTREE-FOCK ENERGY: -5144.9106742020749152 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2022-10-07 23:20:08 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 17 Maximum number of primitive Gaussians: 24 Spherical harmonic GTOs are used. Conventional basis set: 1 Br def2-qzvpp [ 24s 20p 10d 4f 1g | 11s 7p 4d 4f 1g ] 2 Br def2-qzvpp [ 24s 20p 10d 4f 1g | 11s 7p 4d 4f 1g ] Total number of basis functions: 178 Fitting basis set for the SCF calculation: 1 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] 2 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] Total number of basis functions: 532 Fitting basis set for the correlation calculation: 1 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] 2 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] Total number of basis functions: 596 Calculation of overlap integrals... CPU time [min]: 0.001 Wall time [min]: 0.001 Calculation of kinetic energy integrals... CPU time [min]: 0.001 Wall time [min]: 0.001 Calculation of nuclear attraction integrals... CPU time [min]: 0.003 Wall time [min]: 0.002 Calculation of prescreening integrals... CPU time [min]: 0.107 Wall time [min]: 0.028 Calculation of two-center Coulomb integrals... 1% done. 15% done. 27% done. 46% done. 61% done. 78% done. 96% done. 100% done. CPU time [min]: 0.108 Wall time [min]: 0.028 Cholesky decomposition of the inverse of the two-center matrix... CPU time [min]: 0.108 Wall time [min]: 0.028 Calculation of three-center Coulomb integrals... 3% done. 20% done. 32% done. 46% done. 63% done. 90% done. 100% done. CPU time [min]: 0.115 Wall time [min]: 0.030 ************************ 2022-10-07 23:20:10 ************************* Executing drpa... Three-index integral transformation and DF-MP2 calculation Allocation of 500.0 Mbytes of memory... Number of integral batches: 1 Occupied indices per batch: 7 Transforming integrals of batch 1... CPU time [min]: 0.002 Wall time [min]: 0.002 Reference energy [au]: -5144.910674202075 DF-MP2 singlet pair energy [au]: -0.273924577691 DF-MP2 triplet pair energy [au]: -0.084151593089 DF-SCS-MP2 correlation energy [au]: -0.356760024259 DF-SCS-MP2 energy [au]: -5145.267434226334 DF-SOS-MP2 correlation energy [au]: -0.356101950998 DF-SOS-MP2 energy [au]: -5145.266776153073 DF-MP2 correlation energy [au]: -0.358076170780 DF-MP2 energy [au]: -5145.268750372855 Test job completed successfully. ************************ 2022-10-07 23:20:10 ************************* Normal termination of mrcc. **********************************************************************