********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, 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 ************************ 2017-08-28 03:21:31 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aV8Z-Feller uncontract=off itol=15 calc=CISD mem=110GB core=1 cctol=6 ccmaxit=999 scfmaxit=9999 scftype=ROHF rohftype=semicanonical scfiguess=ao mult=3 charge=+0 rest=2 geom O Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=av8z-feller basopt=off 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=cisd ccmaxit=999 ccprog=mrcc cctol=6 charge=+0 cialg=disk ciguess=off cmpgrp=auto core=1 corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit 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 grtol=10 hamilton=dc iface=none intalg=auto itol=15 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=110gb 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= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qmmm=off refdet=none rest=2 rgrid=log3 rohftype=semicanonical scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=ao scflshift=off scfmaxit=9999 scftype=rohf scftol=6 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2017-08-28 03:21:31 ************************* Executing integ... Allocation of 110.0 Gbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 8 Number of core electrons: 2 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: l Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. 1 O av8z-feller [ 21s 15p 8d 7f 6g 5h 4i 3k 2l | 10s 9p 8d 7f 6g 5h 4i 3k 2l ] Total number of basis functions: 366 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 70 B1g 40 B2g 40 B3g 40 Au 26 B1u 50 B2u 50 B3u 50 Calculation of overlap integrals... CPU time [min]: 0.021 Wall time [min]: 0.010 Calculation of kinetic energy integrals... CPU time [min]: 0.031 Wall time [min]: 0.010 Calculation of nuclear attraction integrals... CPU time [min]: 0.039 Wall time [min]: 0.011 Calculation of prescreening integrals... CPU time [min]: 4.389 Wall time [min]: 0.383 Calculation of two-electron integrals... 1% done. 17% done. 38% done. 68% done. 100% done. CPU time [min]: 107.286 Wall time [min]: 7.308 ************************ 2017-08-28 03:28:51 ************************* Executing scf... Allocation of 110.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.035 Wall time [min]: 0.005 ALPHA OCC: 1 0 0 0 0 1 1 2 BETA OCC: 1 0 0 0 0 0 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS 15.7886725148792681 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.222 Wall time [min]: 0.080 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -8.6282474437130698 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.389 Wall time [min]: 0.151 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -66.8636863001639341 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.530 Wall time [min]: 0.223 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -69.8069393570879129 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.712 Wall time [min]: 0.297 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -73.6959986988629367 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.885 Wall time [min]: 0.370 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -74.8034732151807447 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 1.055 Wall time [min]: 0.442 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -74.8119984517842198 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 1.262 Wall time [min]: 0.516 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -74.8122455851337520 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 1.457 Wall time [min]: 0.588 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -74.8123809400416206 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.676 Wall time [min]: 0.663 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -74.8123945252557121 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.869 Wall time [min]: 0.736 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -74.8123953491627844 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 2.047 Wall time [min]: 0.809 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -74.8123953519013440 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 2.242 Wall time [min]: 0.883 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -74.8123953518996672 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 2 0 0 0 0 1 1 1 FINAL BETA OCC: 2 0 0 0 0 1 0 0 ***FINAL HARTREE-FOCK ENERGY: -74.8123953518996672 [AU] ***SEMICANONICAL ROHF ENERGY: -74.8123953519146880 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-08-28 03:29:55 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Aug 28 03:29:55 CEST 2017 Allocated memory: 112640 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 366 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 366 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) size 669780 1 # of basis functions, # of int. blocks 366 2 integral transformation ======================================== ovirt terminated normally ************************ 2017-08-28 06:27:10 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 7 Number of diagrams in T^2 equations: 9 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.7046E+09 Probable CPU time per iteration step (hours): 0.09 Required memory (Mbytes): 2231674.5 Number of intermediates: 27 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 33759.0 ************************ 2017-08-28 06:27:10 ************************* Executing xmrcc... ********************************************************************** CI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 2 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 332 Number of 2 -fold excitations: 190877 Total number of configurations: 191210 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 25373.9 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 16420.7271 135437.2974 Integer: 29.4985 Total: 16450.2256 135466.7959 ************************ 2017-08-28 07:15:24 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 7 Number of diagrams in T^2 equations: 9 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.7046E+09 Probable CPU time per iteration step (hours): 0.09 Required memory (Mbytes): 2231674.5 Number of intermediates: 27 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 33759.0 ************************ 2017-08-28 07:15:24 ************************* Executing xmrcc... ********************************************************************** CI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 2 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 332 Number of 2 -fold excitations: 190877 Total number of configurations: 191210 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 25373.9 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 16420.7271 135437.2974 Integer: 29.4985 Total: 16450.2256 135466.7959 ************************ 2017-08-28 07:15:25 ************************* Executing mrcc... ********************************************************************** CISD calculation OpenMP parallel version is running. Number of CPUs: 20 Allocation of******* Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 2 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 332 Number of 2-fold excitations: 190877 Total number of determinants: 191210 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 25373.9 Reading integral list from unit 55... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 2 Sorting integrals... Reading integral list: cycle 2 of 2 Sorting integrals... Reading integral list: cycle 1 of 2 Sorting integrals... Reading integral list: cycle 2 of 2 Sorting integrals... Reading integral list: cycle 1 of 2 Sorting integrals... Reading integral list: cycle 2 of 2 Sorting integrals... Reading integral list: cycle 1 of 2 Sorting integrals... Reading integral list: cycle 2 of 2 Sorting integrals... Energy of reference determinant [au]: -74.812395351915 Calculation of diagonal elements of Hamiltonian... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: 1.30638253 Convergence: 1.00000000 CPU time [min]: 90.442 Wall time [min]: 148.022 Iteration 1 CI energy: -74.81239535 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.13087450 Convergence: 0.18506872 CPU time [min]: 96.914 Wall time [min]: 153.755 Iteration 2 CI energy: -74.99354439 Energy decrease: 0.18114903 ====================================================================== Norm of residual vector: 0.02611960 Convergence: 0.02507184 CPU time [min]: 103.429 Wall time [min]: 159.769 Iteration 3 CI energy: -74.99584910 Energy decrease: 0.00230472 ====================================================================== Norm of residual vector: 0.00893842 Convergence: 0.00762351 CPU time [min]: 109.975 Wall time [min]: 165.801 Iteration 4 CI energy: -74.99599391 Energy decrease: 0.00014481 ====================================================================== Norm of residual vector: 0.00323738 Convergence: 0.00282032 CPU time [min]: 116.464 Wall time [min]: 171.976 Iteration 5 CI energy: -74.99601076 Energy decrease: 0.00001685 ====================================================================== Norm of residual vector: 0.00106654 Convergence: 0.00106569 CPU time [min]: 123.226 Wall time [min]: 178.168 Iteration 6 CI energy: -74.99601310 Energy decrease: 0.00000234 ====================================================================== Norm of residual vector: 0.00039329 Convergence: 0.00033468 CPU time [min]: 130.019 Wall time [min]: 184.224 Iteration 7 CI energy: -74.99601334 Energy decrease: 0.00000025 ====================================================================== Norm of residual vector: 0.00011146 Convergence: 0.00010009 CPU time [min]: 136.691 Wall time [min]: 190.194 Iteration 8 CI energy: -74.99601337 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00003710 Convergence: 0.00003231 CPU time [min]: 143.497 Wall time [min]: 196.093 Iteration 9 CI energy: -74.99601337 Energy decrease: 2.3843E-09 ====================================================================== Norm of residual vector: 0.00001186 Convergence: 0.00001107 CPU time [min]: 150.177 Wall time [min]: 202.038 Iteration 10 CI energy: -74.99601337 Energy decrease: 2.7900E-10 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 3.2520E-06 CPU time [min]: 156.891 Wall time [min]: 207.901 Iteration 11 CI energy: -74.99601337 Energy decrease: 2.5381E-11 ====================================================================== Iteration has converged in 11 steps. Final results: Total CISD energy [au]: -74.996013373550 ************************ 2017-08-28 10:43:22 ************************* Normal termination of mrcc. **********************************************************************