********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath 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: March 18, 2022 ************************ 2024-04-15 11:53:19 ************************* Executing minp... Reading input from MINP... Input file: # GeH basis=cc-pVQZ calc=CCSDTQ mem=10GB gopt=full optgtol=5E-5 unit=angs geom Ge H 1 R R = 1.60 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=cc-pvqz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 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=ccsdtq ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto comprest=off core=frozen corembed=off csapprox=off cvs=off dboc=off delocsomofact= dendec=cholesky dens=2 dfalg=invsqrt dfbasis_cab=none dfbasis_cor=none dfbasis_scf=none dfbasis_scf_sm=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off dual_df=off ecp=auto edisp=off edisp_embed=off embed=off etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_fin=0.000000000D+00 fitting=coulomb fmm=off fmmord=8 freq=off gamma=1.d0 gauss=spher geom=zmat gopt=full ghost=none gtol=7 grdens=off gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto itol=12 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 boysalg=jacobi localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=10gb mmprog= molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_amp=1.d-2 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 nto=off ntrip=0 occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=off optalg=bfgs optmaxit=50 optetol=1e-6 optex=0 optgtol=5e-5 optstol=1e-4 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=mulli pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qro=off qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=standard scfalg=auto scf_conv=auto scfdamp=0.0d0 scfdamp_mode=off scfdamp_end=50 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=50 scfdiis_start=2 scfdiis_step=1 scfdiis_watch=off scfdiis_wrange=10 scfdiis_wlimit=5 scfdiis_delmax=2 scfdtol=9 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= scftol=8 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scsps_t=1.2d0 scspt=0.33333333333333 scspt_t=0.33333333333333 scspv=1.d0 spairtol=1e-4 sqmprog= subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 gopt is on: full No Lindh parameter is available for this atom: 32 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Geometry Optimization has started ************************ 2024-04-15 11:53:19 ************************* Executing integ... Allocation of 10.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 33 Number of core electrons: 28 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ge 0.00000000 0.00000000 0.00000000 73.921177 32 2 H 3.02356180 0.00000000 0.00000000 1.007825 1 This molecule is linear. Rotational constants [cm-1]: 6.622965075066 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 Ge 0.00000000 0.00000000 -0.04066811 2 H 0.00000000 0.00000000 2.98289369 Nuclear repulsion energy [au]: 10.583544213400 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. 1 Ge cc-pvqz [ 21s 16p 12d 2f 1g | 7s 6p 4d 2f 1g ] 2 H cc-pvqz [ 6s 3p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 98 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... Density files have not been found for the initial guess. Generating SCFDENSITIES.Ge.cc-pvqz.0 Generating SCFDENSITIES.H.cc-pvqz.0 CPU time [min]: 0.013 Wall time [min]: 0.045 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 41 B1 23 B2 23 A2 11 Calculation of overlap integrals... CPU time [min]: 0.014 Wall time [min]: 0.046 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.110796E-04 CPU time [min]: 0.014 Wall time [min]: 0.046 Calculation of kinetic energy integrals... CPU time [min]: 0.014 Wall time [min]: 0.046 Calculation of dipole moment integrals... CPU time [min]: 0.014 Wall time [min]: 0.046 Calculation of second moment integrals... CPU time [min]: 0.014 Wall time [min]: 0.046 Calculation of third moment integrals... CPU time [min]: 0.015 Wall time [min]: 0.046 Calculation of nuclear attraction integrals... CPU time [min]: 0.015 Wall time [min]: 0.046 Calculation of prescreening integrals... CPU time [min]: 0.068 Wall time [min]: 0.062 Calculation of two-electron integrals... 5% done. 23% done. 47% done. 74% done. 100% done. CPU time [min]: 0.547 Wall time [min]: 0.186 ************************ 2024-04-15 11:53:31 ************************* Executing scf... Allocation of 10.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.006 Wall time [min]: 0.006 RMS of alpha [F,P] : 0.01193552124192 RMS of beta [F,P] : 0.01292342581146 RMS of alpha difference density: 0.03580124835046 RMS of beta difference density: 0.03473635396443 Gap [au]: 0.27465931 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -2075.8815813662986329 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.011 Wall time [min]: 0.007 RMS of alpha [F,P] : 0.00235353569031 RMS of beta [F,P] : 0.00270868708851 RMS of alpha difference density: 0.00962582065590 RMS of beta difference density: 0.00677725659973 Gap [au]: 0.27779868 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -2075.9316164185202069 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.015 Wall time [min]: 0.008 RMS of alpha [F,P] : 0.00134691036891 RMS of beta [F,P] : 0.00154299428068 RMS of alpha difference density: 0.00446669144923 RMS of beta difference density: 0.00411793655813 Gap [au]: 0.27959794 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -2075.9356851698039463 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.020 Wall time [min]: 0.009 RMS of alpha [F,P] : 0.00017995876243 RMS of beta [F,P] : 0.00018238153159 RMS of alpha difference density: 0.00066610310143 RMS of beta difference density: 0.00065964646245 Gap [au]: 0.28083082 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -2075.9366948814395073 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.024 Wall time [min]: 0.010 RMS of alpha [F,P] : 0.00004461928572 RMS of beta [F,P] : 0.00004896210131 RMS of alpha difference density: 0.00020452906847 RMS of beta difference density: 0.00018580087128 Gap [au]: 0.28116951 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -2075.9368613402484698 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.028 Wall time [min]: 0.011 RMS of alpha [F,P] : 0.00001484211015 RMS of beta [F,P] : 0.00001210619472 RMS of alpha difference density: 0.00005330155028 RMS of beta difference density: 0.00004740657546 Gap [au]: 0.28121723 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -2075.9368756707435750 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.033 Wall time [min]: 0.012 RMS of alpha [F,P] : 0.00000740788516 RMS of beta [F,P] : 0.00000528829861 RMS of alpha difference density: 0.00003231600232 RMS of beta difference density: 0.00003255554383 Gap [au]: 0.28123643 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -2075.9368771539111549 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.037 Wall time [min]: 0.013 RMS of alpha [F,P] : 0.00000337477268 RMS of beta [F,P] : 0.00000165800942 RMS of alpha difference density: 0.00001584413079 RMS of beta difference density: 0.00001577609668 Gap [au]: 0.28124041 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -2075.9368777244790181 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.042 Wall time [min]: 0.014 RMS of alpha [F,P] : 0.00000158380953 RMS of beta [F,P] : 0.00000084551674 RMS of alpha difference density: 0.00001079686655 RMS of beta difference density: 0.00001116197591 Gap [au]: 0.28124217 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -2075.9368778633288457 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.046 Wall time [min]: 0.016 RMS of alpha [F,P] : 0.00000032983646 RMS of beta [F,P] : 0.00000028529712 RMS of alpha difference density: 0.00000212899124 RMS of beta difference density: 0.00000232662826 Gap [au]: 0.28124184 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -2075.9368779001915755 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.050 Wall time [min]: 0.017 RMS of alpha [F,P] : 0.00000005010227 RMS of beta [F,P] : 0.00000005095335 RMS of alpha difference density: 0.00000028076318 RMS of beta difference density: 0.00000020751664 Gap [au]: 0.28124177 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -2075.9368779013771018 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.055 Wall time [min]: 0.018 RMS of alpha [F,P] : 0.00000001085638 RMS of beta [F,P] : 0.00000001551260 RMS of alpha difference density: 0.00000006310595 RMS of beta difference density: 0.00000007218603 Gap [au]: 0.28124177 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -2075.9368779013911990 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.059 Wall time [min]: 0.019 RMS of alpha [F,P] : 0.00000000288797 RMS of beta [F,P] : 0.00000000329795 RMS of alpha difference density: 0.00000001913484 RMS of beta difference density: 0.00000001612495 Gap [au]: 0.28124179 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 13 IS -2075.9368779013925632 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.064 Wall time [min]: 0.020 RMS of alpha [F,P] : 0.00000000079202 RMS of beta [F,P] : 0.00000000080689 RMS of alpha difference density: 0.00000000599191 RMS of beta difference density: 0.00000000332225 Gap [au]: 0.28124179 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 14 IS -2075.9368779013930180 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.068 Wall time [min]: 0.021 RMS of alpha [F,P] : 0.00000000018759 RMS of beta [F,P] : 0.00000000011258 RMS of alpha difference density: 0.00000000094867 RMS of beta difference density: 0.00000000069413 Gap [au]: 0.28124179 ALPHA OCC: 9 4 3 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 15 IS -2075.9368779013921085 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 9 4 3 1 FINAL BETA OCC: 9 3 3 1 ***FINAL HARTREE-FOCK ENERGY: -2075.9368779013921085 [AU] Expectation value of S^2: 0.7653 Average multiplicity: 2.0153 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2024-04-15 11:53:32 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation lun avr 15 11:53:32 CEST 2024 Allocated memory: 10240 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 98 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 98 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 98 1 integral transformation ======================================== lun avr 15 11:57:59 CEST 2024 ovirt terminated normally ************************ 2024-04-15 11:57:59 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 38 Number of diagrams in T^3 equations: 53 Number of diagrams in T^4 equations: 74 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 7.5750E+11 Probable CPU time per iteration step (hours): 7.58 Required memory (Mbytes): 5765.8 Number of intermediates: 468 Number of intermediates to be stored: 167 Length of intermediate file (Mbytes): 4171.3 ************************ 2024-04-15 11:57:59 ************************* Executing xmrcc... ********************************************************************** CC( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 168 Number of alpha electrons: 3 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 2 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 147 Number of 2 -fold excitations: 14351 Number of 3 -fold excitations: 629333 Number of 4 -fold excitations: 11579350 Total number of configurations: 12223182 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2737.3 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 1391.7069 1391.7069 Integer: 18.0605 Total: 1409.7674 1409.7674 ************************ 2024-04-15 11:58:01 ************************* Executing mrcc... ********************************************************************** CCSDTQ analytic gradient calculation OpenMP parallel version is running. Number of CPU cores: 4 Allocation of 1391.7 Mbytes of memory... Number of spinorbitals: 168 Number of alpha electrons: 3 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 2 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 147 Number of 2-fold excitations: 14351 Number of 3-fold excitations: 629333 Number of 4-fold excitations: 11579350 Total number of determinants: 12223182 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 2737.3 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -2075.936877901399 Length of property integral file (Mbytes): 429.2 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: 0.002499928549 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.46843470 CPU time [min]: 7.608 Wall time [min]: 2.800 Iteration 1 CC energy: -2076.01757189 Energy decrease: 0.08069398 ====================================================================== Norm of residual vector: 0.12550270 CPU time [min]: 14.851 Wall time [min]: 5.364 Iteration 2 CC energy: -2076.03245327 Energy decrease: 0.01488139 ====================================================================== Norm of residual vector: 0.04174693 CPU time [min]: 22.492 Wall time [min]: 7.929 Iteration 3 CC energy: -2076.03992043 Energy decrease: 0.00746716 ====================================================================== Norm of residual vector: 0.01439083 CPU time [min]: 30.147 Wall time [min]: 10.572 Iteration 4 CC energy: -2076.04041435 Energy decrease: 0.00049392 ====================================================================== Norm of residual vector: 0.00503887 CPU time [min]: 37.856 Wall time [min]: 13.179 Iteration 5 CC energy: -2076.04049764 Energy decrease: 0.00008329 ====================================================================== Norm of residual vector: 0.00192385 CPU time [min]: 45.646 Wall time [min]: 15.816 Iteration 6 CC energy: -2076.04051325 Energy decrease: 0.00001561 ====================================================================== Norm of residual vector: 0.00082434 CPU time [min]: 53.444 Wall time [min]: 18.410 Iteration 7 CC energy: -2076.04049857 Energy decrease: 0.00001467 ====================================================================== Norm of residual vector: 0.00036251 CPU time [min]: 61.306 Wall time [min]: 21.067 Iteration 8 CC energy: -2076.04050347 Energy decrease: 0.00000490 ====================================================================== Norm of residual vector: 0.00015549 CPU time [min]: 69.226 Wall time [min]: 23.820 Iteration 9 CC energy: -2076.04050711 Energy decrease: 0.00000364 ====================================================================== Norm of residual vector: 0.00006513 CPU time [min]: 77.207 Wall time [min]: 26.689 Iteration 10 CC energy: -2076.04050558 Energy decrease: 0.00000153 ====================================================================== Norm of residual vector: 0.00002742 CPU time [min]: 85.227 Wall time [min]: 29.323 Iteration 11 CC energy: -2076.04050534 Energy decrease: 0.00000024 ====================================================================== Norm of residual vector: 0.00001198 CPU time [min]: 93.282 Wall time [min]: 32.043 Iteration 12 CC energy: -2076.04050571 Energy decrease: 0.00000036 ====================================================================== Norm of residual vector: 0.00000547 CPU time [min]: 101.410 Wall time [min]: 34.836 Iteration 13 CC energy: -2076.04050564 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00000249 CPU time [min]: 109.590 Wall time [min]: 37.577 Iteration 14 CC energy: -2076.04050562 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000106 CPU time [min]: 117.790 Wall time [min]: 40.312 Iteration 15 CC energy: -2076.04050565 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000046 CPU time [min]: 126.055 Wall time [min]: 43.113 Iteration 16 CC energy: -2076.04050565 Energy decrease: 3.2037E-09 ====================================================================== Norm of residual vector: 0.00000020 CPU time [min]: 134.337 Wall time [min]: 45.763 Iteration 17 CC energy: -2076.04050564 Energy decrease: 4.1814E-09 ====================================================================== Norm of residual vector: 0.00000008 CPU time [min]: 142.670 Wall time [min]: 48.542 Iteration 18 CC energy: -2076.04050564 Energy decrease: 1.5539E-09 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 151.100 Wall time [min]: 51.364 Iteration 19 CC energy: -2076.04050564 Energy decrease: 3.1832E-11 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 159.551 Wall time [min]: 54.168 Iteration 20 CC energy: -2076.04050564 Energy decrease: 2.5057E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 168.052 Wall time [min]: 57.026 Iteration 21 CC energy: -2076.04050564 Energy decrease: 6.5029E-11 ====================================================================== Iteration has converged in 21 steps. Final results: Total CCSDTQ energy [au]: -2076.040505644663 Total MP2 energy [au]: -2076.017571885408 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.46844924 CPU time [min]: 179.513 Wall time [min]: 61.257 Iteration 1 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.20229960 CPU time [min]: 190.920 Wall time [min]: 65.481 Iteration 2 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.05467976 CPU time [min]: 204.569 Wall time [min]: 70.061 Iteration 3 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01709685 CPU time [min]: 218.406 Wall time [min]: 74.781 Iteration 4 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00558962 CPU time [min]: 232.416 Wall time [min]: 79.610 Iteration 5 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00209792 CPU time [min]: 246.422 Wall time [min]: 84.356 Iteration 6 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00073355 CPU time [min]: 260.495 Wall time [min]: 89.103 Iteration 7 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00026904 CPU time [min]: 274.573 Wall time [min]: 93.885 Iteration 8 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00011148 CPU time [min]: 288.714 Wall time [min]: 98.636 Iteration 9 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00004613 CPU time [min]: 302.910 Wall time [min]: 103.416 Iteration 10 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001868 CPU time [min]: 317.168 Wall time [min]: 108.307 Iteration 11 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000690 CPU time [min]: 331.432 Wall time [min]: 113.179 Iteration 12 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000239 CPU time [min]: 345.717 Wall time [min]: 118.074 Iteration 13 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000086 CPU time [min]: 360.056 Wall time [min]: 122.851 Iteration 14 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000032 CPU time [min]: 374.423 Wall time [min]: 127.675 Iteration 15 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000011 CPU time [min]: 388.888 Wall time [min]: 132.516 Iteration 16 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 403.467 Wall time [min]: 137.487 Iteration 17 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 418.072 Wall time [min]: 142.386 Iteration 18 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.5057E-09 CPU time [min]: 432.601 Wall time [min]: 147.414 Iteration 19 CI energy: -2076.04050564 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSDTQ energy [au]: -2076.040505644663 Calculating reduced density-matrix for root 1... Components of dipole moment (unrelaxed) [au]: x= 0.00000000 y= 0.00000000 z= -0.02339236 Components of dipole moment (unrelaxed) [Debye]: x= 0.00000000 y= 0.00000000 z= -0.05945743 Total energy from RDM [au]: -2076.040505644650 ************************ 2024-04-15 14:30:27 ************************* Executing prop... Allocation of 10.0 Gbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Kinetic energy [au]: 2075.93643278 Nuclear attraction [au]: -4992.80196695 Electron repulsion [au]: 830.34511206 Nuclear repulsion [au]: 10.58354421 Virial theorem (-V/T): 2.00000021 Dipole moment [au]: 0.00249993 x= 0.00000000 y= 0.00000000 z= 0.00249993 Dipole moment [Debye]: 0.00635418 x= 0.00000000 y= 0.00000000 z= 0.00635418 Quadrupole moment [au]: 4.09270005 0.00000000 0.00000000 0.00000000 -1.84188352 0.00000000 0.00000000 0.00000000 -2.25081652 Quadrupole moment [Debye*Ang]: 5.50482116 0.00000000 0.00000000 0.00000000 -2.47739616 0.00000000 0.00000000 0.00000000 -3.02742500 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= 2.78509103 1.98232028 xyy= 0.00000000 0.00000000 xyz= 0.00000000 0.00000000 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= 2.87478156 2.04615854 yzz= 0.00000000 0.00000000 zzz= -5.65987258 -4.02847882 Calculation of CC first-order properties... Kinetic energy [au]: 2076.07419792 Nuclear attraction [au]: -4993.09691646 Electron repulsion [au]: 830.39866868 Nuclear repulsion [au]: 10.58354421 Virial theorem (-V/T): 1.99998377 Dipole moment [au]: 0.02306998 x= 0.00000000 y= 0.00000000 z= -0.02306998 Dipole moment [Debye]: 0.05863804 x= 0.00000000 y= 0.00000000 z= -0.05863804 Quadrupole moment [au]: 3.73280657 0.00000000 0.00000000 0.00000000 -1.75010193 0.00000000 0.00000000 0.00000000 -1.98270464 Quadrupole moment [Debye*Ang]: 5.02075216 0.00000000 0.00000000 0.00000000 -2.35394679 0.00000000 0.00000000 0.00000000 -2.66680536 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= 2.75884300 1.96363795 xyy= 0.00000000 0.00000000 xyz= 0.00000000 0.00000000 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= 2.12793978 1.51458539 yzz= 0.00000000 0.00000000 zzz= -4.88678278 -3.47822334 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integral gradients... CPU time [min]: 10.123 Wall time [min]: 9.852 Calculation of two-electron integrals... 5% done. 23% done. 47% done. 74% done. 100% done. CPU time [min]: 15.513 Wall time [min]: 15.238 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integral gradients... CPU time [min]: 15.524 Wall time [min]: 15.249 Calculation of two-electron integrals... 5% done. 23% done. 47% done. 74% done. 100% done. CPU time [min]: 16.532 Wall time [min]: 16.241 Center Electric field [au] x y z 1 Ge 0.0000000000 0.0000000000 -0.0243569433 2 H 0.0000000000 0.0000000000 0.0029725445 Core Hamiltonian gradient [au]: 1 Ge 0.0000000000 0.0000000000 -8.5023980461 2 H 0.0000000000 0.0000000000 8.5023980461 Two-electron integral gradient [au]: 1 Ge 0.0000000000 0.0000000000 4.8922316370 2 H 0.0000000000 0.0000000000 -4.8922316370 Reorthonormalization gradient [au]: 1 Ge 0.0000000000 0.0000000000 -0.1105219650 2 H 0.0000000000 0.0000000000 0.1105219650 Nuclear repulsion gradient [au]: 1 Ge 0.0000000000 0.0000000000 3.5003565037 2 H 0.0000000000 0.0000000000 -3.5003565037 Molecular gradient [au]: 1 Ge 0.0000000000 0.0000000000 0.0007120596 2 H 0.0000000000 0.0000000000 -0.0007120596 ************************ 2024-04-15 14:46:42 ************************* Executing integ... Allocation of 10.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 33 Number of core electrons: 28 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ge -0.00079118 0.00000000 0.00000000 73.921177 32 2 H 3.02435298 0.00000000 0.00000000 1.007825 1 This molecule is linear. Rotational constants [cm-1]: 6.616038371178 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 Ge 0.00000000 0.00000000 -0.04068940 2 H 0.00000000 0.00000000 2.98445476 Nuclear repulsion energy [au]: 10.578008305100 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. 1 Ge cc-pvqz [ 21s 16p 12d 2f 1g | 7s 6p 4d 2f 1g ] 2 H cc-pvqz [ 6s 3p 2d 1f | 4s 3p 2d 1f ] Total number of basis functions: 98 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... All atomic density files have been found for the initial guess. CPU time [min]: 0.010 Wall time [min]: 0.005 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 41 B1 23 B2 23 A2 11 Calculation of overlap integrals... CPU time [min]: 0.011 Wall time [min]: 0.005 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.110882E-04 CPU time [min]: 0.012 Wall time [min]: 0.005 Calculation of kinetic energy integrals... CPU time [min]: 0.012 Wall time [min]: 0.005 Calculation of dipole moment integrals... CPU time [min]: 0.012 Wall time [min]: 0.005 Calculation of second moment integrals... CPU time [min]: 0.012 Wall time [min]: 0.005 Calculation of third moment integrals... CPU time [min]: 0.012 Wall time [min]: 0.005 Calculation of nuclear attraction integrals... CPU time [min]: 0.012 Wall time [min]: 0.005 Calculation of prescreening integrals... CPU time [min]: 0.069 Wall time [min]: 0.023 Calculation of two-electron integrals... 5% done. 23% done. 47% done. 74% done. 100% done. CPU time [min]: 0.606 Wall time [min]: 0.164 ************************ 2024-04-15 14:46:52 ************************* Executing scf... Allocation of 10.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.009 Wall time [min]: 0.007 RMS of alpha [F,P] : 0.01193014242414 RMS of beta [F,P] : 0.01295349637295 RMS of alpha difference density: 0.03579849259639 RMS of beta difference density: 0.03473233498919 Gap [au]: 0.27466077 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -2075.8816477629998190 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.014 Wall time [min]: 0.008 RMS of alpha [F,P] : 0.00235341655262 RMS of beta [F,P] : 0.00270356083412 RMS of alpha difference density: 0.00962530473925 RMS of beta difference density: 0.00677666534124 Gap [au]: 0.27780145 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -2075.9316138269614385 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.018 Wall time [min]: 0.009 RMS of alpha [F,P] : 0.00134689746732 RMS of beta [F,P] : 0.00154464787742 RMS of alpha difference density: 0.00446563073266 RMS of beta difference density: 0.00411696451654 Gap [au]: 0.27960069 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -2075.9356796299057351 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.023 Wall time [min]: 0.010 RMS of alpha [F,P] : 0.00017977113222 RMS of beta [F,P] : 0.00018221631796 RMS of alpha difference density: 0.00066550951187 RMS of beta difference density: 0.00066019831743 Gap [au]: 0.28083539 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -2075.9366890467417761 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.028 Wall time [min]: 0.012 RMS of alpha [F,P] : 0.00004462574781 RMS of beta [F,P] : 0.00004888372808 RMS of alpha difference density: 0.00020429587158 RMS of beta difference density: 0.00018569666180 Gap [au]: 0.28117469 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -2075.9368554132070130 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.033 Wall time [min]: 0.013 RMS of alpha [F,P] : 0.00001483239982 RMS of beta [F,P] : 0.00001211350340 RMS of alpha difference density: 0.00005325099126 RMS of beta difference density: 0.00004731757451 Gap [au]: 0.28122272 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -2075.9368697511081336 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.038 Wall time [min]: 0.014 RMS of alpha [F,P] : 0.00000739823831 RMS of beta [F,P] : 0.00000527919957 RMS of alpha difference density: 0.00003227758255 RMS of beta difference density: 0.00003250765172 Gap [au]: 0.28124190 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -2075.9368712318491816 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.042 Wall time [min]: 0.015 RMS of alpha [F,P] : 0.00000336959687 RMS of beta [F,P] : 0.00000165611872 RMS of alpha difference density: 0.00001580606894 RMS of beta difference density: 0.00001574348100 Gap [au]: 0.28124590 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -2075.9368718008249743 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.047 Wall time [min]: 0.016 RMS of alpha [F,P] : 0.00000158589782 RMS of beta [F,P] : 0.00000084458752 RMS of alpha difference density: 0.00001080442454 RMS of beta difference density: 0.00001116704568 Gap [au]: 0.28124764 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -2075.9368719393901301 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.052 Wall time [min]: 0.018 RMS of alpha [F,P] : 0.00000033092451 RMS of beta [F,P] : 0.00000028465177 RMS of alpha difference density: 0.00000215010464 RMS of beta difference density: 0.00000234658750 Gap [au]: 0.28124731 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -2075.9368719763924673 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.057 Wall time [min]: 0.019 RMS of alpha [F,P] : 0.00000005015566 RMS of beta [F,P] : 0.00000005094335 RMS of alpha difference density: 0.00000028318493 RMS of beta difference density: 0.00000020991354 Gap [au]: 0.28124725 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -2075.9368719776007310 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.062 Wall time [min]: 0.020 RMS of alpha [F,P] : 0.00000001089154 RMS of beta [F,P] : 0.00000001555745 RMS of alpha difference density: 0.00000006346174 RMS of beta difference density: 0.00000007265441 Gap [au]: 0.28124725 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -2075.9368719776157377 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.066 Wall time [min]: 0.021 RMS of alpha [F,P] : 0.00000000287631 RMS of beta [F,P] : 0.00000000330618 RMS of alpha difference density: 0.00000001912840 RMS of beta difference density: 0.00000001609860 Gap [au]: 0.28124726 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 13 IS -2075.9368719776166472 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.071 Wall time [min]: 0.022 RMS of alpha [F,P] : 0.00000000079469 RMS of beta [F,P] : 0.00000000081058 RMS of alpha difference density: 0.00000000601833 RMS of beta difference density: 0.00000000333936 Gap [au]: 0.28124727 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 14 IS -2075.9368719776166472 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.076 Wall time [min]: 0.024 RMS of alpha [F,P] : 0.00000000018927 RMS of beta [F,P] : 0.00000000011336 RMS of alpha difference density: 0.00000000095918 RMS of beta difference density: 0.00000000069991 Gap [au]: 0.28124727 ALPHA OCC: 9 3 4 1 BETA OCC: 9 3 3 1 ***HARTREE-FOCK ENERGY IN STEP 15 IS -2075.9368719776166472 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 9 3 4 1 FINAL BETA OCC: 9 3 3 1 ***FINAL HARTREE-FOCK ENERGY: -2075.9368719776166472 [AU] Expectation value of S^2: 0.7653 Average multiplicity: 2.0153 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2024-04-15 14:46:54 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation lun avr 15 14:46:54 CEST 2024 Allocated memory: 10240 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 98 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 98 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 98 1 integral transformation ======================================== lun avr 15 14:51:26 CEST 2024 ovirt terminated normally ************************ 2024-04-15 14:51:27 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 38 Number of diagrams in T^3 equations: 53 Number of diagrams in T^4 equations: 74 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 7.5750E+11 Probable CPU time per iteration step (hours): 7.58 Required memory (Mbytes): 5765.8 Number of intermediates: 468 Number of intermediates to be stored: 167 Length of intermediate file (Mbytes): 4171.3 ************************ 2024-04-15 14:51:27 ************************* Executing xmrcc... ********************************************************************** CC( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 168 Number of alpha electrons: 3 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 2 Convergence criterion: 1.0E-08 Spatial symmetry of ground state: 3 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 60 Number of 2 -fold excitations: 12100 Number of 3 -fold excitations: 613940 Number of 4 -fold excitations: 11556480 Total number of configurations: 12182580 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 147 Number of 2 -fold excitations: 14351 Number of 3 -fold excitations: 629333 Number of 4 -fold excitations: 11579350 Total number of configurations: 12223182 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2721.7 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 1366.6708 1366.6708 Integer: 18.0611 Total: 1384.7320 1384.7320 ************************ 2024-04-15 14:51:29 ************************* Executing mrcc... ********************************************************************** CCSDTQ analytic gradient calculation OpenMP parallel version is running. Number of CPU cores: 4 Allocation of 1366.7 Mbytes of memory... Number of spinorbitals: 168 Number of alpha electrons: 3 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 2 Convergence criterion: 1.0E-08 Spatial symmetry of ground state: 3 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 147 Number of 2-fold excitations: 14351 Number of 3-fold excitations: 629333 Number of 4-fold excitations: 11579350 Total number of determinants: 12223182 Number of excitations for irrep 4: Number of 0-fold excitations: 0 Number of 1-fold excitations: 60 Number of 2-fold excitations: 12100 Number of 3-fold excitations: 613940 Number of 4-fold excitations: 11556480 Total number of determinants: 12182580 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 2721.7 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -2075.936871977614 Length of property integral file (Mbytes): 429.2 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: 0.001433668235 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in exec mrcc. Program will stop. ************************ 2024-04-15 14:51:58 ************************* Error at the termination of mrcc. ********************************************************************** Final Zmat ========== Ge H 1 1.60083735 ================== JOB_ID is 74732752 ==================