********************************************************************** 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 03:19:54 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aV8Z-Feller itol=15 uncontract=off calc=CISD mem=110GB core=1 cctol=6 ccmaxit=999 scfmaxit=9999 scftype=ROHF rohftype=semicanonical scfiguess=ao mult=4 charge=+0 rest=2 geom N 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=4 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 03:19:54 ************************* Executing integ... Allocation of 110.0 Gbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 7 Number of core electrons: 2 Spin multiplicity: 4 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 N 0.00000000 0.00000000 0.00000000 14.003074 7 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 N 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 N 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]: 0.013 Wall time [min]: 0.006 Calculation of kinetic energy integrals... CPU time [min]: 0.015 Wall time [min]: 0.006 Calculation of nuclear attraction integrals... CPU time [min]: 0.019 Wall time [min]: 0.007 Calculation of prescreening integrals... CPU time [min]: 4.341 Wall time [min]: 0.376 Calculation of two-electron integrals... 1% done. 17% done. 38% done. 68% done. 100% done. CPU time [min]: 107.092 Wall time [min]: 7.257 ************************ 2017-08-28 03:27:10 ************************* Executing scf... Allocation of 110.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.062 Wall time [min]: 0.007 ALPHA OCC: 1 0 0 0 0 1 1 2 BETA OCC: 0 0 0 0 0 0 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS 7.7929956029871024 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.262 Wall time [min]: 0.078 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -5.0079651398390705 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.449 Wall time [min]: 0.147 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -49.2157171928015842 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.590 Wall time [min]: 0.217 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -49.6379531313038100 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.739 Wall time [min]: 0.286 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -50.8271424580942295 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.907 Wall time [min]: 0.355 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -53.0840147785740157 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 1.093 Wall time [min]: 0.424 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -54.1028506598065206 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 1.293 Wall time [min]: 0.494 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -54.3906919606376462 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 1.496 Wall time [min]: 0.564 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -54.4008922291155770 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.639 Wall time [min]: 0.633 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -54.4009039141520745 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.800 Wall time [min]: 0.701 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -54.4009328327598567 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 1.995 Wall time [min]: 0.770 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -54.4009337317220769 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 2.156 Wall time [min]: 0.838 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -54.4009328599952653 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 2.344 Wall time [min]: 0.907 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -54.4009337160247028 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 2.502 Wall time [min]: 0.976 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -54.4009337363005869 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 2.662 Wall time [min]: 1.046 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 0 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -54.4009337363564214 [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 0 0 0 ***FINAL HARTREE-FOCK ENERGY: -54.4009337363564214 [AU] ***SEMICANONICAL ROHF ENERGY: -54.4009337363603080 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-08-28 03:28:23 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Aug 28 03:28:24 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 06:23:28 ************************* 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: 5.7764E+09 Probable CPU time per iteration step (hours): 0.06 Required memory (Mbytes): 2243280.0 Number of intermediates: 27 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 33759.7 ************************ 2017-08-28 06:23:29 ************************* Executing xmrcc... ********************************************************************** CI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 1 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 5 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 283 Number of 2 -fold excitations: 116507 Total number of configurations: 116791 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 25374.5 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 16500.7598 135427.7375 Integer: 20.4975 Total: 16521.2572 135448.2350 ************************ 2017-08-28 07:14:18 ************************* 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: 5.7764E+09 Probable CPU time per iteration step (hours): 0.06 Required memory (Mbytes): 2243280.0 Number of intermediates: 27 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 33759.7 ************************ 2017-08-28 07:14:18 ************************* Executing xmrcc... ********************************************************************** CI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 1 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 5 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 283 Number of 2 -fold excitations: 116507 Total number of configurations: 116791 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 25374.5 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 16500.7598 135427.7375 Integer: 20.4975 Total: 16521.2572 135448.2350 ************************ 2017-08-28 07:14:19 ************************* 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: 1 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 5 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 283 Number of 2-fold excitations: 116507 Total number of determinants: 116791 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 25374.5 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]: -54.400933736360 Calculation of diagonal elements of Hamiltonian... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: 0.88483950 Convergence: 1.00000000 CPU time [min]: 95.261 Wall time [min]: 158.294 Iteration 1 CI energy: -54.40093374 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.11860913 Convergence: 0.18115224 CPU time [min]: 101.029 Wall time [min]: 163.837 Iteration 2 CI energy: -54.52328574 Energy decrease: 0.12235200 ====================================================================== Norm of residual vector: 0.02097111 Convergence: 0.02255293 CPU time [min]: 106.727 Wall time [min]: 169.462 Iteration 3 CI energy: -54.52511742 Energy decrease: 0.00183169 ====================================================================== Norm of residual vector: 0.00517772 Convergence: 0.00769192 CPU time [min]: 112.472 Wall time [min]: 175.235 Iteration 4 CI energy: -54.52521394 Energy decrease: 0.00009652 ====================================================================== Norm of residual vector: 0.00163194 Convergence: 0.00208424 CPU time [min]: 118.089 Wall time [min]: 180.992 Iteration 5 CI energy: -54.52522141 Energy decrease: 0.00000747 ====================================================================== Norm of residual vector: 0.00052304 Convergence: 0.00062630 CPU time [min]: 123.835 Wall time [min]: 186.766 Iteration 6 CI energy: -54.52522217 Energy decrease: 0.00000076 ====================================================================== Norm of residual vector: 0.00016566 Convergence: 0.00018620 CPU time [min]: 129.554 Wall time [min]: 192.455 Iteration 7 CI energy: -54.52522224 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00004157 Convergence: 0.00004826 CPU time [min]: 135.407 Wall time [min]: 198.134 Iteration 8 CI energy: -54.52522225 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000826 Convergence: 0.00001082 CPU time [min]: 141.271 Wall time [min]: 203.795 Iteration 9 CI energy: -54.52522225 Energy decrease: 3.3232E-10 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 2.1879E-06 CPU time [min]: 147.252 Wall time [min]: 209.526 Iteration 10 CI energy: -54.52522225 Energy decrease: 1.2577E-11 ====================================================================== Iteration has converged in 10 steps. Final results: Total CISD energy [au]: -54.525222246651 ************************ 2017-08-28 10:43:54 ************************* Normal termination of mrcc. **********************************************************************