********************************************************************** 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 ************************ 2019-09-16 16:47:38 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pvtz-pp occ=4,1,1,1,0,1,1,1/2,1,1,1,0,1,1,1 calc=CCSD(T) mult=3 mem=30000MB scftype=rohf rohftype=semicanonical scfmaxit=200 ccmaxit=300 geom=xyz 1 UCCSD(T)/CC-PVQZ-PP ENERGY=-143.66052951 Pt 0.0000000000 0.0000000000 0.0265871608 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvtz-pp 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=ccsd(t) ccmaxit=300 ccsdalg=disk ccprog=ccsd cctol=6 charge=0 cialg=auto 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=30000mb 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=4,1,1,1,0,1,1,1/2,1,1,1,0,1,1,1 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=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= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-09-16 16:47:38 ************************* Executing integ... Allocation of 29.3 Gbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 18 Number of core electrons: 0 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Pt 0.00000000 0.00000000 0.05024245 194.964766 78 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Oh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Pt 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: h Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 Pt cc-pvtz-pp [ 10s 9p 8d 2f 1g | 5s 5p 4d 2f 1g ] Total number of basis functions: 63 Effective core potentials: 1 Pt mcdhf-ecp-60 Generating initial guess for the SCF calculation... CPU time [min]: 0.004 Wall time [min]: 0.038 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 16 B1g 6 B2g 6 B3g 6 Au 2 B1u 9 B2u 9 B3u 9 Calculation of overlap integrals... CPU time [min]: 0.005 Wall time [min]: 0.038 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.885589E-02 CPU time [min]: 0.007 Wall time [min]: 0.038 Calculation of kinetic energy integrals... CPU time [min]: 0.007 Wall time [min]: 0.038 Calculation of nuclear attraction integrals... CPU time [min]: 0.007 Wall time [min]: 0.038 Calculation of core potential integrals... CPU time [min]: 0.044 Wall time [min]: 0.043 Calculation of prescreening integrals... CPU time [min]: 0.065 Wall time [min]: 0.046 Calculation of two-electron integrals... 1% done. 17% done. 54% done. 100% done. CPU time [min]: 0.171 Wall time [min]: 0.059 ************************ 2019-09-16 16:47:42 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 Allocation of 29.3 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.003 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -118.5098883792595643 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.009 Wall time [min]: 0.003 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -118.5114306692305064 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.013 Wall time [min]: 0.004 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -118.5116998039370770 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.017 Wall time [min]: 0.004 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -118.5119292957316475 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.020 Wall time [min]: 0.005 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -118.5119330295268156 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.023 Wall time [min]: 0.005 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -118.5119343389597333 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.026 Wall time [min]: 0.005 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -118.5119358645660697 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.028 Wall time [min]: 0.006 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -118.5119363299214967 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.031 Wall time [min]: 0.006 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -118.5119364827273074 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.034 Wall time [min]: 0.006 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -118.5119364928587089 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.037 Wall time [min]: 0.007 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -118.5119364931527599 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.040 Wall time [min]: 0.007 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -118.5119364931550763 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 4 1 1 1 0 1 1 1 FINAL BETA OCC: 2 1 1 1 0 1 1 1 ***FINAL HARTREE-FOCK ENERGY: -118.5119364931550763 [AU] ***SEMICANONICAL ROHF ENERGY: -118.5119364931551047 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-09-16 16:47:43 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Sep 16 16:47:44 EDT 2019 Allocated memory: 30000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 63 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 63 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 63 1 integral transformation ======================================== Mon Sep 16 16:47:49 EDT 2019 ovirt terminated normally ************************ 2019-09-16 16:47:50 ************************* Executing uccsd... Allocation of 29.3 Gbytes of memory... CCSD(T) calculation. Reference energy [au]: -118.511936493155 MP2 correlation energy [au]: -0.589878936520 Total MP2 energy [au]: -119.101815429675 Starting CCSD iterations... Residual norm Correlation energy [au] ------------------------------------------------------------- Iteration 1 0.082697932591 -0.546048639370 Iteration 2 0.023397848510 -0.560163641130 Iteration 3 0.009619447273 -0.561895671685 Iteration 4 0.002604265646 -0.561430969114 Iteration 5 0.000761797811 -0.561340051374 Iteration 6 0.000397828894 -0.561355510844 Iteration 7 0.000352477069 -0.561359803599 Iteration 8 0.000337636738 -0.561359861730 Iteration 9 0.000314796540 -0.561361803986 Iteration 10 0.000233001758 -0.561363652387 Iteration 11 0.000074785411 -0.561363137446 Iteration 12 0.000021142944 -0.561364064980 Iteration 13 0.000004745152 -0.561363940077 CCSD iteration has converged in 13 steps. Total CCSD energy [au]: -119.073300433232 CPU time [min]: 1.047 Wall time [min]: 0.140 Calculation of (T) correction... 1% done. 10% done. 21% done. 31% done. 42% done. 52% done. 66% done. 77% done. 88% done. 100% done. Total CCSD(T) energy [au]: -119.092856368501 CPU time [min]: 1.118 Wall time [min]: 0.149 ************************ 2019-09-16 16:47:59 ************************* Normal termination of mrcc. **********************************************************************