********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, 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: Feb 4, 2018 ************************ 2018-03-02 19:54:19 ************************* Executing minp... Reading input from MINP... Input file: mem=2GB verbosity=9 basis=aug-cc-PVTZ scftype=RHF calc=CCSD charge=0 mult=1 symm=A2 ntrip=10 core=corr scfmaxit=300 cctol=3 scftol=9 unit=bohr geom=xyz 3 H 0.000000000000 -0.000000000000 -3.050529108951 C 0.000000000000 -0.000000000000 -1.050440604637 N -0.000000000000 0.000000000000 1.119678949420 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pvtz 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 ccmaxit=50 ccprog=mrcc cctol=3 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr 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 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=13 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 mem=2gb molden=on mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=0 ntrip=10 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 qscf=off qmmm=off redcost_exc=off refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=300 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=300 scftype=rhf scftol=9 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=a2 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=bohr verbosity=9 wpairtol=0.100000000E-05 ************************ 2018-03-02 19:54:19 ************************* Executing integ... Allocation of 2048.0 Mbytes of memory... Number of atoms: 3 Charge: 0 Number of electrons: 14 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 H 0.00000000 0.00000000 -3.05052911 1.007825 1 2 C 0.00000000 0.00000000 -1.05044060 12.000000 6 3 N 0.00000000 0.00000000 1.11967895 14.003074 7 This molecule is linear. Rotational constants [cm-1]: 1.498435087765 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 H 0.00000000 0.00000000 -3.05050172 2 C 0.00000000 0.00000000 -1.05041322 3 N 0.00000000 0.00000000 1.11970633 Nuclear repulsion energy [au]: 24.032213005102 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 11 Spherical harmonic GTOs are used. 1 H aug-cc-pvtz [ 6s 3p 2d | 4s 3p 2d ] 2 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 3 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1H1s 1H2s 1H3s 1H4s 1H1pz 1H1py 1H1px 1H2pz 1H2py 1H2px 1 1H3pz 1H3py 1H3px 1H1d-2 1H1d-1 1H1d0 1H1d+1 1H1d+2 1H2d-2 1H2d-1 2 1H2d0 1H2d+1 1H2d+2 2C1s 2C2s 2C3s 2C4s 2C5s 2C1pz 2C1py 3 2C1px 2C2pz 2C2py 2C2px 2C3pz 2C3py 2C3px 2C4pz 2C4py 2C4px 4 2C1d-2 2C1d-1 2C1d0 2C1d+1 2C1d+2 2C2d-2 2C2d-1 2C2d0 2C2d+1 2C2d+2 5 2C3d-2 2C3d-1 2C3d0 2C3d+1 2C3d+2 2C1f-3 2C1f-2 2C1f-1 2C1f0 2C1f+1 6 2C1f+2 2C1f+3 2C2f-3 2C2f-2 2C2f-1 2C2f0 2C2f+1 2C2f+2 2C2f+3 3N1s 7 3N2s 3N3s 3N4s 3N5s 3N1pz 3N1py 3N1px 3N2pz 3N2py 3N2px 8 3N3pz 3N3py 3N3px 3N4pz 3N4py 3N4px 3N1d-2 3N1d-1 3N1d0 3N1d+1 9 3N1d+2 3N2d-2 3N2d-1 3N2d0 3N2d+1 3N2d+2 3N3d-2 3N3d-1 3N3d0 3N3d+1 10 3N3d+2 3N1f-3 3N1f-2 3N1f-1 3N1f0 3N1f+1 3N1f+2 3N1f+3 3N2f-3 3N2f-2 11 3N2f-1 3N2f0 3N2f+1 3N2f+2 3N2f+3 Maximum number of basis functions per shell: 15 Total number of basis functions: 115 Generating initial guess for the SCF calculation... CPU time [min]: 0.005 Wall time [min]: 0.065 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 49 B1 27 B2 27 A2 12 Calculation of overlap integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of kinetic energy integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of dipole moment integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of second moment integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of third moment integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of linear momentum integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of angular momentum integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of nuclear attraction integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of prescreening integrals... CPU time [min]: 0.028 Wall time [min]: 0.070 Calculation of the square root of the overlap matrix... CPU time [min]: 0.029 Wall time [min]: 0.070 Calculation of two-electron integrals... 2% done. 13% done. 31% done. 60% done. 100% done. CPU time [min]: 0.408 Wall time [min]: 0.133 ************************ 2018-03-02 19:54:27 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-08 tolerance in density deviation 0.100000E-09 @scfsetup: maximum number of iterations: 300 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 300 @scfsetup: diis runs in every iteration Allocation of 2048.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 10.03625269720071 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -92.5282203981112161 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.013 Wall time [min]: 0.004 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.85531865679705 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 1.50096595393359 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -92.8347455423331382 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.022 Wall time [min]: 0.005 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.67288664494641 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.29091328103813 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -92.8636919397752223 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.038 Wall time [min]: 0.008 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.07336406934586 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00694572142855 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -92.9091000562948892 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.055 Wall time [min]: 0.011 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.01489447223280 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00125075663881 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -92.9097429208507037 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.072 Wall time [min]: 0.014 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00233639894089 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00002456727827 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -92.9097994462773045 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.083 Wall time [min]: 0.016 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00044175344774 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00000077476033 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -92.9098010234447003 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.093 Wall time [min]: 0.017 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00010999881765 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00000002845522 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -92.9098010780292611 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.103 Wall time [min]: 0.019 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00002091047383 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00000000169644 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -92.9098010802019019 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.113 Wall time [min]: 0.021 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00000256123166 Reorthogonalization of orbitals ... Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00000000002497 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -92.9098010802950967 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 5 1 1 0 FINAL BETA OCC: 5 1 1 0 ***FINAL HARTREE-FOCK ENERGY: -92.9098010802950967 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A1 -15.598499 -15.598499 2 A1 -11.290090 -11.290090 3 A1 -1.239499 -1.239499 4 A1 -0.815318 -0.815318 5 A1 -0.582209 -0.582209 6 B2 -0.498455 -0.498455 7 B1 -0.498455 -0.498455 8 A1 0.023141 0.023141 9 A1 0.071728 0.071728 10 B1 0.072952 0.072952 11 B2 0.072952 0.072952 12 A1 0.127585 0.127585 13 B1 0.136710 0.136710 14 B2 0.136710 0.136710 15 A1 0.146087 0.146087 16 B1 0.198166 0.198166 17 B2 0.198166 0.198166 18 A1 0.225580 0.225580 19 A1 0.267069 0.267069 20 A2 0.293763 0.293763 21 A1 0.293763 0.293763 22 B2 0.304357 0.304357 23 B1 0.304357 0.304357 24 A1 0.374674 0.374674 25 A1 0.407683 0.407683 26 B2 0.437978 0.437978 27 B1 0.437978 0.437978 28 A1 0.550041 0.550041 29 A2 0.550041 0.550041 30 A1 0.564222 0.564222 31 B2 0.581949 0.581949 32 B1 0.581949 0.581949 33 A1 0.603688 0.603688 34 B2 0.654969 0.654969 35 B1 0.654969 0.654969 36 A1 0.781990 0.781990 37 A1 0.851339 0.851339 38 B2 0.874867 0.874867 39 B1 0.874867 0.874867 40 A2 0.878584 0.878584 41 A1 0.878584 0.878584 42 A1 0.965028 0.965028 43 A1 1.071346 1.071346 44 B2 1.078987 1.078987 45 B1 1.078987 1.078987 46 B1 1.085349 1.085349 47 B2 1.085349 1.085349 48 A1 1.123589 1.123589 49 A2 1.123589 1.123589 50 B2 1.243480 1.243480 51 B1 1.243480 1.243480 52 A1 1.254619 1.254619 53 A1 1.342352 1.342352 54 A2 1.342352 1.342352 55 A1 1.414365 1.414365 56 B2 1.596962 1.596962 57 B1 1.596962 1.596962 58 B1 1.633813 1.633813 59 B2 1.633813 1.633813 60 B2 1.655600 1.655600 61 B1 1.655600 1.655600 62 A1 1.767797 1.767797 63 A2 1.767797 1.767797 64 A1 1.880932 1.880932 65 A1 1.928330 1.928330 66 B1 2.078141 2.078141 67 B2 2.078141 2.078141 68 A1 2.086857 2.086857 69 A1 2.269871 2.269871 70 A2 2.269871 2.269871 71 B1 2.396949 2.396949 72 B2 2.396949 2.396949 73 A1 2.416914 2.416914 74 A1 2.605599 2.605599 75 B2 2.954741 2.954741 76 B1 2.954741 2.954741 77 A1 3.004989 3.004989 78 B2 3.318823 3.318823 79 B1 3.318823 3.318823 80 A1 3.389256 3.389256 81 A2 3.389256 3.389256 82 B2 3.439599 3.439599 83 B1 3.439599 3.439599 84 A2 3.457443 3.457443 85 A1 3.457443 3.457443 86 A1 3.734698 3.734698 87 B1 3.816557 3.816557 88 B2 3.816557 3.816557 89 A1 3.889998 3.889998 90 A2 4.232740 4.232740 91 A1 4.232740 4.232740 92 B1 4.382708 4.382708 93 B2 4.382708 4.382708 94 A1 4.534158 4.534158 95 A1 4.616469 4.616469 96 B1 4.756430 4.756430 97 B2 4.756430 4.756430 98 B2 4.970690 4.970690 99 B1 4.970690 4.970690 100 A1 5.238052 5.238052 101 A2 5.238052 5.238052 102 A1 5.357576 5.357576 103 B1 5.383240 5.383240 104 B2 5.383240 5.383240 105 A1 5.520551 5.520551 106 A2 5.520551 5.520551 107 A1 5.759588 5.759588 108 B1 5.768033 5.768033 109 B2 5.768033 5.768033 110 A1 6.403784 6.403784 111 B1 6.885989 6.885989 112 B2 6.885989 6.885989 113 A1 7.034602 7.034602 114 A1 14.412628 14.412628 115 A1 18.440768 18.440768 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-03-02 19:54:29 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri Mar 2 19:54:29 EST 2018 Allocated memory: 2048 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 115 1 100 % second part 100 % integral transformation is completed! CPU and WC time 59.55 14.50 AOs -> MOs Integrals are written to fort.55 Fri Mar 2 19:55:14 EST 2018 ovirt terminated normally ************************ 2018-03-02 19:55:14 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 4.1360E+09 Probable CPU time per iteration step (hours): 0.04 Required memory (Mbytes): 17942.4 Number of intermediates: 84 Number of intermediates to be stored: 36 Length of intermediate file (Mbytes): 745.6 ************************ 2018-03-02 19:55:14 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of1024.0 Mbytes of memory... Number of spinorbitals: 230 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 4 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 224 Number of 2 -fold excitations: 186644 Total number of configurations: 186868 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 544 Number of 2 -fold excitations: 220488 Total number of configurations: 221033 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 574.3 ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 368.1633 1421.7140 Integer: 1.1616 Total: 369.3249 1422.8756 ************************ 2018-03-02 19:55:17 ************************* Executing mrcc... ********************************************************************** LR-CCSD calculation OpenMP parallel version is running. Number of CPUs: 6 Allocation of 1421.7 Mbytes of memory... Number of spinorbitals: 230 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 4 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 544 Number of 2-fold excitations: 220488 Total number of determinants: 221033 Number of excitations for irrep 4: Number of 0-fold excitations: 0 Number of 1-fold excitations: 224 Number of 2-fold excitations: 186644 Total number of determinants: 186868 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 574.3 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -92.909801080297 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.63581401 CPU time [min]: 1.357 Wall time [min]: 0.688 Iteration 1 CC energy: -93.29164156 Energy decrease: 0.38184048 ====================================================================== Norm of residual vector: 0.23080007 CPU time [min]: 2.393 Wall time [min]: 1.126 Iteration 2 CC energy: -93.28218435 Energy decrease: 0.00945721 ====================================================================== Norm of residual vector: 0.06058029 CPU time [min]: 3.416 Wall time [min]: 1.524 Iteration 3 CC energy: -93.29437226 Energy decrease: 0.01218791 ====================================================================== Norm of residual vector: 0.01720842 CPU time [min]: 4.463 Wall time [min]: 1.982 Iteration 4 CC energy: -93.29586104 Energy decrease: 0.00148878 ====================================================================== Norm of residual vector: 0.00558688 CPU time [min]: 5.455 Wall time [min]: 2.393 Iteration 5 CC energy: -93.29578448 Energy decrease: 0.00007657 ====================================================================== Norm of residual vector: 0.00183365 CPU time [min]: 6.470 Wall time [min]: 2.790 Iteration 6 CC energy: -93.29583332 Energy decrease: 0.00004885 ====================================================================== Norm of residual vector: 0.00049709 CPU time [min]: 7.503 Wall time [min]: 3.265 Iteration 7 CC energy: -93.29584219 Energy decrease: 0.00000886 ====================================================================== Iteration has converged in 7 steps. Final results: Total CCSD energy [au]: -93.295842185184 Total MP2 energy [au]: -93.291641559037 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.36961533 Convergence: 1.00000000 CPU time [min]: 8.313 Wall time [min]: 3.614 Iteration 1 CI energy: -92.80538046 Energy decrease: 0.49046173 ====================================================================== Norm of residual vector: 0.25841663 Convergence: 0.24244304 CPU time [min]: 9.080 Wall time [min]: 3.871 Iteration 2 CI energy: -92.81681054 Energy decrease: 0.01143009 ====================================================================== Norm of residual vector: 0.35006352 Convergence: 0.53108636 CPU time [min]: 9.830 Wall time [min]: 4.134 Iteration 3 CI energy: -92.88035284 Energy decrease: 0.06354230 ====================================================================== Norm of residual vector: 0.26864024 Convergence: 0.23625157 CPU time [min]: 10.536 Wall time [min]: 4.374 Iteration 4 CI energy: -92.81269327 Energy decrease: 0.06765957 ====================================================================== Norm of residual vector: 0.12449311 Convergence: 0.27817446 CPU time [min]: 11.336 Wall time [min]: 4.635 Iteration 5 CI energy: -92.85810545 Energy decrease: 0.04541217 ====================================================================== Norm of residual vector: 0.12104781 Convergence: 0.03851212 CPU time [min]: 12.092 Wall time [min]: 4.914 Iteration 6 CI energy: -92.85829170 Energy decrease: 0.00018626 ====================================================================== Norm of residual vector: 0.11750544 Convergence: 0.16845160 CPU time [min]: 12.879 Wall time [min]: 5.180 Iteration 7 CI energy: -92.86255006 Energy decrease: 0.00425835 ====================================================================== Norm of residual vector: 0.13269501 Convergence: 0.07065139 CPU time [min]: 13.623 Wall time [min]: 5.494 Iteration 8 CI energy: -92.86284301 Energy decrease: 0.00029295 ====================================================================== Norm of residual vector: 0.08773152 Convergence: 0.03035653 CPU time [min]: 14.360 Wall time [min]: 5.731 Iteration 9 CI energy: -92.86191309 Energy decrease: 0.00092992 ====================================================================== Norm of residual vector: 0.07076399 Convergence: 0.04311155 CPU time [min]: 15.114 Wall time [min]: 5.987 Iteration 10 CI energy: -92.86404839 Energy decrease: 0.00213530 ====================================================================== Norm of residual vector: 0.02924257 Convergence: 0.05114240 CPU time [min]: 15.889 Wall time [min]: 6.234 Iteration 11 CI energy: -92.86654954 Energy decrease: 0.00250115 ====================================================================== Norm of residual vector: 0.01952639 Convergence: 0.03214643 CPU time [min]: 16.700 Wall time [min]: 6.481 Iteration 12 CI energy: -92.86691637 Energy decrease: 0.00036682 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.09230962 Convergence: 0.09257419 CPU time [min]: 17.483 Wall time [min]: 6.837 Iteration 13 CI energy: -92.88133304 Energy decrease: 0.01441667 ====================================================================== Norm of residual vector: 0.02057551 Convergence: 0.02051972 CPU time [min]: 18.228 Wall time [min]: 7.109 Iteration 14 CI energy: -92.86762387 Energy decrease: 0.01370916 ====================================================================== Norm of residual vector: 0.02007457 Convergence: 0.00304014 CPU time [min]: 19.031 Wall time [min]: 7.388 Iteration 15 CI energy: -92.86755718 Energy decrease: 0.00006669 ====================================================================== Norm of residual vector: 0.02342869 Convergence: 0.04395493 CPU time [min]: 19.859 Wall time [min]: 7.675 Iteration 16 CI energy: -92.86824141 Energy decrease: 0.00068423 ====================================================================== Norm of residual vector: 0.01188894 Convergence: 0.02258768 CPU time [min]: 20.767 Wall time [min]: 8.005 Iteration 17 CI energy: -92.86869313 Energy decrease: 0.00045172 ====================================================================== Norm of residual vector: 0.00508294 Convergence: 0.00918020 CPU time [min]: 21.529 Wall time [min]: 8.244 Iteration 18 CI energy: -92.86881298 Energy decrease: 0.00011986 ====================================================================== Norm of residual vector: 0.00263581 Convergence: 0.00480966 CPU time [min]: 22.292 Wall time [min]: 8.482 Iteration 19 CI energy: -92.86829921 Energy decrease: 0.00051377 ====================================================================== Norm of residual vector: 0.00233446 Convergence: 0.00189619 CPU time [min]: 23.125 Wall time [min]: 8.807 Iteration 20 CI energy: -92.86874868 Energy decrease: 0.00044947 ====================================================================== Norm of residual vector: 0.00709726 Convergence: 0.00554343 CPU time [min]: 23.881 Wall time [min]: 9.056 Iteration 21 CI energy: -92.86373074 Energy decrease: 0.00501795 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01164100 Convergence: 0.00706096 CPU time [min]: 24.630 Wall time [min]: 9.329 Iteration 22 CI energy: -92.86428430 Energy decrease: 0.00055356 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00117865 Convergence: 0.00036690 CPU time [min]: 25.414 Wall time [min]: 9.576 Iteration 23 CI energy: -92.86880389 Energy decrease: 0.00451959 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00185095 Convergence: 0.00101520 CPU time [min]: 26.305 Wall time [min]: 9.919 Iteration 24 CI energy: -92.86876649 Energy decrease: 0.00003740 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 8.0130E-04 CPU time [min]: 27.115 Wall time [min]: 10.191 Iteration 25 CI energy: -92.86880738 Energy decrease: 0.00004089 ====================================================================== Iteration has converged in 25 steps. Final results: Total LR-CCSD energy [au]: -92.868807376250 Excitation energy [eV]: 11.6202 Excitation energy [cm^-1]: 93723.31 Absorption wavelength [nm]: 106.70 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 3 ... ====================================================================== Norm of residual vector: 0.36961533 Convergence: 1.00000000 CPU time [min]: 27.852 Wall time [min]: 10.438 Iteration 1 CI energy: -92.80538046 Energy decrease: 0.49046173 ====================================================================== Norm of residual vector: 0.25841663 Convergence: 0.24244304 CPU time [min]: 28.611 Wall time [min]: 10.700 Iteration 2 CI energy: -92.81681054 Energy decrease: 0.01143009 ====================================================================== Norm of residual vector: 0.35006352 Convergence: 0.53108636 CPU time [min]: 29.366 Wall time [min]: 10.943 Iteration 3 CI energy: -92.88035284 Energy decrease: 0.06354230 ====================================================================== Norm of residual vector: 0.26864024 Convergence: 0.23625157 CPU time [min]: 30.126 Wall time [min]: 11.241 Iteration 4 CI energy: -92.81269327 Energy decrease: 0.06765957 ====================================================================== Norm of residual vector: 0.12449311 Convergence: 0.27817446 CPU time [min]: 30.871 Wall time [min]: 11.480 Iteration 5 CI energy: -92.85810545 Energy decrease: 0.04541217 ====================================================================== Norm of residual vector: 0.12104781 Convergence: 0.03851212 CPU time [min]: 31.656 Wall time [min]: 11.739 Iteration 6 CI energy: -92.85829170 Energy decrease: 0.00018626 ====================================================================== Norm of residual vector: 0.11750544 Convergence: 0.16845160 CPU time [min]: 32.408 Wall time [min]: 12.054 Iteration 7 CI energy: -92.86255006 Energy decrease: 0.00425835 ====================================================================== Norm of residual vector: 0.13269501 Convergence: 0.07065137 CPU time [min]: 33.180 Wall time [min]: 12.302 Iteration 8 CI energy: -92.86284300 Energy decrease: 0.00029295 ====================================================================== Norm of residual vector: 0.08773147 Convergence: 0.03035657 CPU time [min]: 33.967 Wall time [min]: 12.607 Iteration 9 CI energy: -92.86191312 Energy decrease: 0.00092989 ====================================================================== Norm of residual vector: 0.07076504 Convergence: 0.04310996 CPU time [min]: 34.672 Wall time [min]: 12.860 Iteration 10 CI energy: -92.86404897 Energy decrease: 0.00213585 ====================================================================== Norm of residual vector: 0.02927554 Convergence: 0.05113239 CPU time [min]: 35.458 Wall time [min]: 13.220 Iteration 11 CI energy: -92.86653350 Energy decrease: 0.00248453 ====================================================================== Norm of residual vector: 0.01869581 Convergence: 0.03103905 CPU time [min]: 36.281 Wall time [min]: 13.484 Iteration 12 CI energy: -92.86739187 Energy decrease: 0.00085837 ====================================================================== Norm of residual vector: 0.01903130 Convergence: 0.00475279 CPU time [min]: 37.136 Wall time [min]: 13.776 Iteration 13 CI energy: -92.86824552 Energy decrease: 0.00085365 ====================================================================== Norm of residual vector: 0.02008578 Convergence: 0.02484339 CPU time [min]: 37.937 Wall time [min]: 14.037 Iteration 14 CI energy: -92.86744497 Energy decrease: 0.00080054 ====================================================================== Norm of residual vector: 0.02048929 Convergence: 0.00327256 CPU time [min]: 38.743 Wall time [min]: 14.356 Iteration 15 CI energy: -92.86737397 Energy decrease: 0.00007100 ====================================================================== Norm of residual vector: 0.02348639 Convergence: 0.04365607 CPU time [min]: 39.487 Wall time [min]: 14.595 Iteration 16 CI energy: -92.86824406 Energy decrease: 0.00087009 ====================================================================== Norm of residual vector: 0.01204784 Convergence: 0.02234409 CPU time [min]: 40.212 Wall time [min]: 14.836 Iteration 17 CI energy: -92.86869123 Energy decrease: 0.00044717 ====================================================================== Norm of residual vector: 0.00520962 Convergence: 0.00926958 CPU time [min]: 41.018 Wall time [min]: 15.128 Iteration 18 CI energy: -92.86881461 Energy decrease: 0.00012338 ====================================================================== Norm of residual vector: 0.00284097 Convergence: 0.00500463 CPU time [min]: 41.834 Wall time [min]: 15.411 Iteration 19 CI energy: -92.86821246 Energy decrease: 0.00060215 ====================================================================== Norm of residual vector: 0.00250677 Convergence: 0.00219914 CPU time [min]: 42.636 Wall time [min]: 15.691 Iteration 20 CI energy: -92.86875276 Energy decrease: 0.00054030 ====================================================================== Norm of residual vector: 0.00149486 Convergence: 0.00220810 CPU time [min]: 43.401 Wall time [min]: 15.948 Iteration 21 CI energy: -92.86880455 Energy decrease: 0.00005179 ====================================================================== Norm of residual vector: 0.01620582 Convergence: 0.01544196 CPU time [min]: 44.251 Wall time [min]: 16.203 Iteration 22 CI energy: -92.86878124 Energy decrease: 0.00002331 ====================================================================== Norm of residual vector: 0.00098822 Convergence: 0.00084333 CPU time [min]: 45.055 Wall time [min]: 16.506 Iteration 23 CI energy: -92.86881134 Energy decrease: 0.00003010 ====================================================================== Iteration has converged in 23 steps. Final results: Total LR-CCSD energy [au]: -92.868811339280 Excitation energy [eV]: 11.6201 Excitation energy [cm^-1]: 93722.44 Absorption wavelength [nm]: 106.70 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 4 ... ====================================================================== Norm of residual vector: 0.40245809 Convergence: 1.00000000 CPU time [min]: 45.794 Wall time [min]: 16.753 Iteration 1 CI energy: -92.78876307 Energy decrease: 0.50707911 ====================================================================== Norm of residual vector: 0.29339367 Convergence: 0.24868839 CPU time [min]: 46.544 Wall time [min]: 17.080 Iteration 2 CI energy: -92.80414591 Energy decrease: 0.01538284 ====================================================================== Norm of residual vector: 0.46725843 Convergence: 0.66097454 CPU time [min]: 47.297 Wall time [min]: 17.321 Iteration 3 CI energy: -92.88238714 Energy decrease: 0.07824124 ====================================================================== Norm of residual vector: 0.46857264 Convergence: 0.00705788 CPU time [min]: 48.048 Wall time [min]: 17.567 Iteration 4 CI energy: -92.88238203 Energy decrease: 0.00000511 ====================================================================== Norm of residual vector: 0.49314696 Convergence: 0.21030416 CPU time [min]: 48.774 Wall time [min]: 17.805 Iteration 5 CI energy: -92.88775918 Energy decrease: 0.00537714 ====================================================================== Norm of residual vector: 0.41607822 Convergence: 0.32022960 CPU time [min]: 49.571 Wall time [min]: 18.083 Iteration 6 CI energy: -92.91950220 Energy decrease: 0.03174302 ====================================================================== Norm of residual vector: 0.28573840 Convergence: 0.38878840 CPU time [min]: 50.335 Wall time [min]: 18.382 Iteration 7 CI energy: -92.97367760 Energy decrease: 0.05417540 ====================================================================== Norm of residual vector: 0.24458741 Convergence: 0.09767571 CPU time [min]: 51.060 Wall time [min]: 18.622 Iteration 8 CI energy: -92.82688936 Energy decrease: 0.14678824 ====================================================================== Norm of residual vector: 0.20381784 Convergence: 0.03539981 CPU time [min]: 51.859 Wall time [min]: 18.899 Iteration 9 CI energy: -92.82310128 Energy decrease: 0.00378808 ====================================================================== Norm of residual vector: 0.21032719 Convergence: 0.18417980 CPU time [min]: 52.567 Wall time [min]: 19.139 Iteration 10 CI energy: -92.83654912 Energy decrease: 0.01344784 ====================================================================== Norm of residual vector: 0.09687353 Convergence: 0.15472498 CPU time [min]: 53.340 Wall time [min]: 19.387 Iteration 11 CI energy: -92.86164376 Energy decrease: 0.02509464 ====================================================================== Norm of residual vector: 0.11726068 Convergence: 0.11399933 CPU time [min]: 54.139 Wall time [min]: 19.659 Iteration 12 CI energy: -92.77711599 Energy decrease: 0.08452777 ====================================================================== Norm of residual vector: 0.10581515 Convergence: 0.12144551 CPU time [min]: 54.902 Wall time [min]: 19.906 Iteration 13 CI energy: -92.78830373 Energy decrease: 0.01118774 ====================================================================== Norm of residual vector: 0.10786091 Convergence: 0.06398765 CPU time [min]: 55.701 Wall time [min]: 20.227 Iteration 14 CI energy: -92.78315407 Energy decrease: 0.00514966 ====================================================================== Norm of residual vector: 0.04192421 Convergence: 0.06025151 CPU time [min]: 56.476 Wall time [min]: 20.487 Iteration 15 CI energy: -92.78729452 Energy decrease: 0.00414044 ====================================================================== Norm of residual vector: 0.02111822 Convergence: 0.03223007 CPU time [min]: 57.275 Wall time [min]: 20.734 Iteration 16 CI energy: -92.78828858 Energy decrease: 0.00099406 ====================================================================== Norm of residual vector: 0.01907963 Convergence: 0.02321025 CPU time [min]: 58.132 Wall time [min]: 21.024 Iteration 17 CI energy: -92.78866611 Energy decrease: 0.00037753 ====================================================================== Norm of residual vector: 0.01151679 Convergence: 0.02335170 CPU time [min]: 59.010 Wall time [min]: 21.375 Iteration 18 CI energy: -92.78896205 Energy decrease: 0.00029594 ====================================================================== Norm of residual vector: 0.01514504 Convergence: 0.00654615 CPU time [min]: 59.797 Wall time [min]: 21.625 Iteration 19 CI energy: -92.78907391 Energy decrease: 0.00011186 ====================================================================== Norm of residual vector: 0.02625418 Convergence: 0.04046983 CPU time [min]: 60.675 Wall time [min]: 21.916 Iteration 20 CI energy: -92.78630858 Energy decrease: 0.00276533 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00790505 Convergence: 0.01260160 CPU time [min]: 61.466 Wall time [min]: 22.196 Iteration 21 CI energy: -92.78854378 Energy decrease: 0.00223520 ====================================================================== Norm of residual vector: 0.00899998 Convergence: 0.00557595 CPU time [min]: 62.315 Wall time [min]: 22.461 Iteration 22 CI energy: -92.78957631 Energy decrease: 0.00103252 ====================================================================== Norm of residual vector: 0.00795381 Convergence: 0.00881826 CPU time [min]: 63.164 Wall time [min]: 22.775 Iteration 23 CI energy: -92.78626526 Energy decrease: 0.00331105 ====================================================================== Norm of residual vector: 0.08709006 Convergence: 0.00766996 CPU time [min]: 63.963 Wall time [min]: 23.033 Iteration 24 CI energy: -93.01291686 Energy decrease: 0.22665160 ====================================================================== Norm of residual vector: 0.00378789 Convergence: 0.00049326 CPU time [min]: 64.759 Wall time [min]: 23.326 Iteration 25 CI energy: -92.79042026 Energy decrease: 0.22249660 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01897249 Convergence: 0.01679379 CPU time [min]: 65.569 Wall time [min]: 23.606 Iteration 26 CI energy: -92.79069103 Energy decrease: 0.00027076 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00231972 Convergence: 0.00329499 CPU time [min]: 66.326 Wall time [min]: 23.851 Iteration 27 CI energy: -92.79063572 Energy decrease: 0.00005531 ====================================================================== Norm of residual vector: 0.00193375 Convergence: 0.00348228 CPU time [min]: 67.168 Wall time [min]: 24.126 Iteration 28 CI energy: -92.79037352 Energy decrease: 0.00026220 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 7.5123E-04 CPU time [min]: 67.974 Wall time [min]: 24.372 Iteration 29 CI energy: -92.79055755 Energy decrease: 0.00018403 ====================================================================== Iteration has converged in 29 steps. Final results: Total LR-CCSD energy [au]: -92.790557553205 Excitation energy [eV]: 13.7495 Excitation energy [cm^-1]: 110897.17 Absorption wavelength [nm]: 90.17 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 5 ... ====================================================================== Norm of residual vector: 0.40245809 Convergence: 1.00000000 CPU time [min]: 68.705 Wall time [min]: 24.649 Iteration 1 CI energy: -92.78876307 Energy decrease: 0.50707911 ====================================================================== Norm of residual vector: 0.29339367 Convergence: 0.24868839 CPU time [min]: 69.399 Wall time [min]: 24.884 Iteration 2 CI energy: -92.80414591 Energy decrease: 0.01538284 ====================================================================== Norm of residual vector: 0.46725843 Convergence: 0.66097454 CPU time [min]: 70.096 Wall time [min]: 25.175 Iteration 3 CI energy: -92.88238714 Energy decrease: 0.07824124 ====================================================================== Norm of residual vector: 0.46857264 Convergence: 0.00705788 CPU time [min]: 70.842 Wall time [min]: 25.416 Iteration 4 CI energy: -92.88238203 Energy decrease: 0.00000511 ====================================================================== Norm of residual vector: 0.49314696 Convergence: 0.21030416 CPU time [min]: 71.639 Wall time [min]: 25.663 Iteration 5 CI energy: -92.88775918 Energy decrease: 0.00537714 ====================================================================== Norm of residual vector: 0.41607822 Convergence: 0.32022960 CPU time [min]: 72.365 Wall time [min]: 25.919 Iteration 6 CI energy: -92.91950220 Energy decrease: 0.03174302 ====================================================================== Norm of residual vector: 0.28573840 Convergence: 0.38878839 CPU time [min]: 73.092 Wall time [min]: 26.178 Iteration 7 CI energy: -92.97367760 Energy decrease: 0.05417540 ====================================================================== Norm of residual vector: 0.24458743 Convergence: 0.09767570 CPU time [min]: 73.837 Wall time [min]: 26.483 Iteration 8 CI energy: -92.82688936 Energy decrease: 0.14678823 ====================================================================== Norm of residual vector: 0.20381785 Convergence: 0.03539983 CPU time [min]: 74.588 Wall time [min]: 26.750 Iteration 9 CI energy: -92.82310128 Energy decrease: 0.00378808 ====================================================================== Norm of residual vector: 0.21032722 Convergence: 0.18417983 CPU time [min]: 75.351 Wall time [min]: 27.020 Iteration 10 CI energy: -92.83654911 Energy decrease: 0.01344784 ====================================================================== Norm of residual vector: 0.09687337 Convergence: 0.15472476 CPU time [min]: 76.098 Wall time [min]: 27.263 Iteration 11 CI energy: -92.86164374 Energy decrease: 0.02509463 ====================================================================== Norm of residual vector: 0.11724975 Convergence: 0.11399972 CPU time [min]: 76.830 Wall time [min]: 27.509 Iteration 12 CI energy: -92.77711562 Energy decrease: 0.08452812 ====================================================================== Norm of residual vector: 0.10582904 Convergence: 0.12142519 CPU time [min]: 77.585 Wall time [min]: 27.794 Iteration 13 CI energy: -92.78830365 Energy decrease: 0.01118802 ====================================================================== Norm of residual vector: 0.10797870 Convergence: 0.06420269 CPU time [min]: 78.366 Wall time [min]: 28.049 Iteration 14 CI energy: -92.78315552 Energy decrease: 0.00514812 ====================================================================== Norm of residual vector: 0.04160028 Convergence: 0.06002525 CPU time [min]: 79.106 Wall time [min]: 28.291 Iteration 15 CI energy: -92.78728762 Energy decrease: 0.00413210 ====================================================================== Norm of residual vector: 0.02208961 Convergence: 0.03282912 CPU time [min]: 79.917 Wall time [min]: 28.574 Iteration 16 CI energy: -92.78834338 Energy decrease: 0.00105576 ====================================================================== Norm of residual vector: 0.01097834 Convergence: 0.02099805 CPU time [min]: 80.702 Wall time [min]: 28.830 Iteration 17 CI energy: -92.78836098 Energy decrease: 0.00001759 ====================================================================== Norm of residual vector: 0.00977699 Convergence: 0.00221593 CPU time [min]: 81.461 Wall time [min]: 29.075 Iteration 18 CI energy: -92.78820753 Energy decrease: 0.00015344 ====================================================================== Norm of residual vector: 0.05405505 Convergence: 0.07481967 CPU time [min]: 82.216 Wall time [min]: 29.372 Iteration 19 CI energy: -92.79091823 Energy decrease: 0.00271069 ====================================================================== Norm of residual vector: 0.01597918 Convergence: 0.02984234 CPU time [min]: 82.951 Wall time [min]: 29.607 Iteration 20 CI energy: -92.79157959 Energy decrease: 0.00066136 ====================================================================== Norm of residual vector: 0.18306317 Convergence: 0.17471759 CPU time [min]: 83.798 Wall time [min]: 29.934 Iteration 21 CI energy: -92.95878095 Energy decrease: 0.16720136 ====================================================================== Norm of residual vector: 0.01248253 Convergence: 0.01339619 CPU time [min]: 84.605 Wall time [min]: 30.195 Iteration 22 CI energy: -92.79083576 Energy decrease: 0.16794519 ====================================================================== Norm of residual vector: 0.00634461 Convergence: 0.01099709 CPU time [min]: 85.450 Wall time [min]: 30.525 Iteration 23 CI energy: -92.79055883 Energy decrease: 0.00027693 ====================================================================== Norm of residual vector: 0.00990442 Convergence: 0.01196880 CPU time [min]: 86.281 Wall time [min]: 30.790 Iteration 24 CI energy: -92.78628197 Energy decrease: 0.00427686 ====================================================================== Norm of residual vector: 0.01364957 Convergence: 0.00908673 CPU time [min]: 87.140 Wall time [min]: 31.095 Iteration 25 CI energy: -92.78570632 Energy decrease: 0.00057565 ====================================================================== Norm of residual vector: 0.09901242 Convergence: 0.01518210 CPU time [min]: 87.914 Wall time [min]: 31.346 Iteration 26 CI energy: -93.01104340 Energy decrease: 0.22533708 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06762922 Convergence: 0.01210725 CPU time [min]: 88.696 Wall time [min]: 31.597 Iteration 27 CI energy: -92.85610774 Energy decrease: 0.15493566 ====================================================================== Norm of residual vector: 0.00292124 Convergence: 0.00127468 CPU time [min]: 89.529 Wall time [min]: 31.899 Iteration 28 CI energy: -92.79055755 Energy decrease: 0.06555019 ====================================================================== Norm of residual vector: 0.00488890 Convergence: 0.00296934 CPU time [min]: 90.324 Wall time [min]: 32.177 Iteration 29 CI energy: -92.78617533 Energy decrease: 0.00438222 ====================================================================== Norm of residual vector: 0.06298365 Convergence: 0.00489549 CPU time [min]: 91.111 Wall time [min]: 32.432 Iteration 30 CI energy: -92.85485651 Energy decrease: 0.06868118 ====================================================================== Norm of residual vector: 0.00149369 Convergence: 0.00000967 CPU time [min]: 91.904 Wall time [min]: 32.689 Iteration 31 CI energy: -92.79058851 Energy decrease: 0.06426801 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.5174E-03 CPU time [min]: 92.766 Wall time [min]: 33.011 Iteration 32 CI energy: -92.79059621 Energy decrease: 0.00000770 ====================================================================== Iteration has converged in 32 steps. Final results: Total LR-CCSD energy [au]: -92.790596208512 Excitation energy [eV]: 13.7484 Excitation energy [cm^-1]: 110888.68 Absorption wavelength [nm]: 90.18 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 6 ... ====================================================================== Norm of residual vector: 0.47146179 Convergence: 1.00000000 CPU time [min]: 93.521 Wall time [min]: 33.266 Iteration 1 CI energy: -92.77509930 Energy decrease: 0.52074289 ====================================================================== Norm of residual vector: 0.34200090 Convergence: 0.31162385 CPU time [min]: 94.208 Wall time [min]: 33.505 Iteration 2 CI energy: -92.79854735 Energy decrease: 0.02344805 ====================================================================== Norm of residual vector: 0.56408578 Convergence: 0.70801191 CPU time [min]: 94.993 Wall time [min]: 33.821 Iteration 3 CI energy: -92.87801619 Energy decrease: 0.07946884 ====================================================================== Norm of residual vector: 0.51130285 Convergence: 0.22762774 CPU time [min]: 95.722 Wall time [min]: 34.062 Iteration 4 CI energy: -92.88938244 Energy decrease: 0.01136626 ====================================================================== Norm of residual vector: 0.51667717 Convergence: 0.15416819 CPU time [min]: 96.430 Wall time [min]: 34.370 Iteration 5 CI energy: -92.89211425 Energy decrease: 0.00273180 ====================================================================== Norm of residual vector: 0.33547888 Convergence: 0.30502035 CPU time [min]: 97.214 Wall time [min]: 34.625 Iteration 6 CI energy: -92.95054575 Energy decrease: 0.05843151 ====================================================================== Norm of residual vector: 0.18524691 Convergence: 0.29477732 CPU time [min]: 97.978 Wall time [min]: 34.863 Iteration 7 CI energy: -92.99264025 Energy decrease: 0.04209450 ====================================================================== Norm of residual vector: 0.06668298 Convergence: 0.13197306 CPU time [min]: 98.831 Wall time [min]: 35.195 Iteration 8 CI energy: -93.01001577 Energy decrease: 0.01737552 ====================================================================== Norm of residual vector: 0.03484679 Convergence: 0.05965316 CPU time [min]: 99.604 Wall time [min]: 35.437 Iteration 9 CI energy: -93.01265713 Energy decrease: 0.00264136 ====================================================================== Norm of residual vector: 0.06630468 Convergence: 0.12904570 CPU time [min]: 100.433 Wall time [min]: 35.771 Iteration 10 CI energy: -93.01536247 Energy decrease: 0.00270535 ====================================================================== Norm of residual vector: 0.25130099 Convergence: 0.01662786 CPU time [min]: 101.197 Wall time [min]: 36.026 Iteration 11 CI energy: -92.77000515 Energy decrease: 0.24535732 ====================================================================== Norm of residual vector: 0.09989026 Convergence: 0.06692357 CPU time [min]: 101.994 Wall time [min]: 36.311 Iteration 12 CI energy: -92.78432972 Energy decrease: 0.01432457 ====================================================================== Norm of residual vector: 0.07857168 Convergence: 0.07493528 CPU time [min]: 102.790 Wall time [min]: 36.569 Iteration 13 CI energy: -92.79032465 Energy decrease: 0.00599493 ====================================================================== Norm of residual vector: 0.13226794 Convergence: 0.12559106 CPU time [min]: 103.620 Wall time [min]: 36.898 Iteration 14 CI energy: -92.78211909 Energy decrease: 0.00820556 ====================================================================== Norm of residual vector: 0.03277982 Convergence: 0.05912426 CPU time [min]: 104.394 Wall time [min]: 37.147 Iteration 15 CI energy: -92.78764802 Energy decrease: 0.00552893 ====================================================================== Norm of residual vector: 0.01785557 Convergence: 0.02828984 CPU time [min]: 105.143 Wall time [min]: 37.389 Iteration 16 CI energy: -92.78810181 Energy decrease: 0.00045379 ====================================================================== Norm of residual vector: 0.01391396 Convergence: 0.01737600 CPU time [min]: 105.901 Wall time [min]: 37.694 Iteration 17 CI energy: -92.78838632 Energy decrease: 0.00028451 ====================================================================== Norm of residual vector: 0.01865213 Convergence: 0.02696317 CPU time [min]: 106.680 Wall time [min]: 37.937 Iteration 18 CI energy: -92.78868542 Energy decrease: 0.00029910 ====================================================================== Norm of residual vector: 0.02438537 Convergence: 0.04156470 CPU time [min]: 107.461 Wall time [min]: 38.202 Iteration 19 CI energy: -92.78926249 Energy decrease: 0.00057707 ====================================================================== Norm of residual vector: 0.03278032 Convergence: 0.05236762 CPU time [min]: 108.258 Wall time [min]: 38.450 Iteration 20 CI energy: -92.78713933 Energy decrease: 0.00212316 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00906156 Convergence: 0.01048187 CPU time [min]: 109.094 Wall time [min]: 38.774 Iteration 21 CI energy: -92.78934867 Energy decrease: 0.00220934 ====================================================================== Norm of residual vector: 0.01068862 Convergence: 0.00975903 CPU time [min]: 109.862 Wall time [min]: 39.027 Iteration 22 CI energy: -92.79003596 Energy decrease: 0.00068729 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03104623 Convergence: 0.00055146 CPU time [min]: 110.753 Wall time [min]: 39.360 Iteration 23 CI energy: -93.01862794 Energy decrease: 0.22859198 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00935679 Convergence: 0.01878908 CPU time [min]: 111.605 Wall time [min]: 39.641 Iteration 24 CI energy: -93.01918761 Energy decrease: 0.00055966 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03055016 Convergence: 0.01224470 CPU time [min]: 112.516 Wall time [min]: 39.959 Iteration 25 CI energy: -92.98895006 Energy decrease: 0.03023754 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04377177 Convergence: 0.03739750 CPU time [min]: 113.363 Wall time [min]: 40.238 Iteration 26 CI energy: -92.98536867 Energy decrease: 0.00358139 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00285776 Convergence: 0.00152419 CPU time [min]: 114.141 Wall time [min]: 40.480 Iteration 27 CI energy: -93.01915274 Energy decrease: 0.03378407 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.28632866 Convergence: 0.08522726 CPU time [min]: 114.938 Wall time [min]: 40.778 Iteration 28 CI energy: -92.70441404 Energy decrease: 0.31473870 ====================================================================== Norm of residual vector: 0.00794143 Convergence: 0.00658870 CPU time [min]: 115.703 Wall time [min]: 41.019 Iteration 29 CI energy: -92.78633960 Energy decrease: 0.08192556 ====================================================================== Norm of residual vector: 0.00406779 Convergence: 0.00665540 CPU time [min]: 116.572 Wall time [min]: 41.362 Iteration 30 CI energy: -92.78625575 Energy decrease: 0.00008385 ====================================================================== Norm of residual vector: 0.00583168 Convergence: 0.00250064 CPU time [min]: 117.355 Wall time [min]: 41.618 Iteration 31 CI energy: -92.78653779 Energy decrease: 0.00028204 ====================================================================== Norm of residual vector: 0.00194638 Convergence: 0.00314341 CPU time [min]: 118.156 Wall time [min]: 41.871 Iteration 32 CI energy: -92.78611044 Energy decrease: 0.00042735 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 2.0367E-03 CPU time [min]: 119.005 Wall time [min]: 42.161 Iteration 33 CI energy: -92.78612655 Energy decrease: 0.00001611 ====================================================================== Iteration has converged in 33 steps. Final results: Total LR-CCSD energy [au]: -92.786126551012 Excitation energy [eV]: 13.8701 Excitation energy [cm^-1]: 111869.66 Absorption wavelength [nm]: 89.39 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 7 ... ====================================================================== Norm of residual vector: 0.47146179 Convergence: 1.00000000 CPU time [min]: 119.759 Wall time [min]: 42.403 Iteration 1 CI energy: -92.77509930 Energy decrease: 0.52074289 ====================================================================== Norm of residual vector: 0.34200090 Convergence: 0.31162385 CPU time [min]: 120.516 Wall time [min]: 42.685 Iteration 2 CI energy: -92.79854735 Energy decrease: 0.02344805 ====================================================================== Norm of residual vector: 0.56408578 Convergence: 0.70801191 CPU time [min]: 121.242 Wall time [min]: 42.960 Iteration 3 CI energy: -92.87801619 Energy decrease: 0.07946884 ====================================================================== Norm of residual vector: 0.51130285 Convergence: 0.22762774 CPU time [min]: 121.987 Wall time [min]: 43.202 Iteration 4 CI energy: -92.88938244 Energy decrease: 0.01136626 ====================================================================== Norm of residual vector: 0.51667717 Convergence: 0.15416819 CPU time [min]: 122.718 Wall time [min]: 43.492 Iteration 5 CI energy: -92.89211425 Energy decrease: 0.00273180 ====================================================================== Norm of residual vector: 0.33547888 Convergence: 0.30502035 CPU time [min]: 123.518 Wall time [min]: 43.744 Iteration 6 CI energy: -92.95054575 Energy decrease: 0.05843151 ====================================================================== Norm of residual vector: 0.18524691 Convergence: 0.29477732 CPU time [min]: 124.325 Wall time [min]: 44.070 Iteration 7 CI energy: -92.99264025 Energy decrease: 0.04209450 ====================================================================== Norm of residual vector: 0.06668298 Convergence: 0.13197306 CPU time [min]: 125.113 Wall time [min]: 44.332 Iteration 8 CI energy: -93.01001577 Energy decrease: 0.01737552 ====================================================================== Norm of residual vector: 0.03484679 Convergence: 0.05965316 CPU time [min]: 125.924 Wall time [min]: 44.623 Iteration 9 CI energy: -93.01265713 Energy decrease: 0.00264136 ====================================================================== Norm of residual vector: 0.06630467 Convergence: 0.12904568 CPU time [min]: 126.647 Wall time [min]: 44.861 Iteration 10 CI energy: -93.01536248 Energy decrease: 0.00270535 ====================================================================== Norm of residual vector: 0.25130098 Convergence: 0.01662787 CPU time [min]: 127.425 Wall time [min]: 45.111 Iteration 11 CI energy: -92.77000516 Energy decrease: 0.24535732 ====================================================================== Norm of residual vector: 0.09989024 Convergence: 0.06692362 CPU time [min]: 128.194 Wall time [min]: 45.463 Iteration 12 CI energy: -92.78432972 Energy decrease: 0.01432456 ====================================================================== Norm of residual vector: 0.07857172 Convergence: 0.07493531 CPU time [min]: 128.997 Wall time [min]: 45.731 Iteration 13 CI energy: -92.79032468 Energy decrease: 0.00599497 ====================================================================== Norm of residual vector: 0.13226902 Convergence: 0.12559272 CPU time [min]: 129.774 Wall time [min]: 45.994 Iteration 14 CI energy: -92.78211929 Energy decrease: 0.00820539 ====================================================================== Norm of residual vector: 0.03277991 Convergence: 0.05912319 CPU time [min]: 130.579 Wall time [min]: 46.253 Iteration 15 CI energy: -92.78764748 Energy decrease: 0.00552819 ====================================================================== Norm of residual vector: 0.01785636 Convergence: 0.02828965 CPU time [min]: 131.364 Wall time [min]: 46.558 Iteration 16 CI energy: -92.78810354 Energy decrease: 0.00045606 ====================================================================== Norm of residual vector: 0.01392097 Convergence: 0.01737422 CPU time [min]: 132.191 Wall time [min]: 46.817 Iteration 17 CI energy: -92.78838128 Energy decrease: 0.00027775 ====================================================================== Norm of residual vector: 0.01855081 Convergence: 0.02682632 CPU time [min]: 132.982 Wall time [min]: 47.089 Iteration 18 CI energy: -92.78872786 Energy decrease: 0.00034658 ====================================================================== Norm of residual vector: 0.02739762 Convergence: 0.04601018 CPU time [min]: 133.801 Wall time [min]: 47.345 Iteration 19 CI energy: -92.78877282 Energy decrease: 0.00004496 ====================================================================== Norm of residual vector: 0.02377761 Convergence: 0.03999126 CPU time [min]: 134.746 Wall time [min]: 47.700 Iteration 20 CI energy: -92.78432922 Energy decrease: 0.00444360 ====================================================================== Norm of residual vector: 0.02149210 Convergence: 0.00845961 CPU time [min]: 135.495 Wall time [min]: 47.951 Iteration 21 CI energy: -92.78366442 Energy decrease: 0.00066480 ====================================================================== Norm of residual vector: 0.03105594 Convergence: 0.00036583 CPU time [min]: 136.367 Wall time [min]: 48.243 Iteration 22 CI energy: -93.01866062 Energy decrease: 0.23499620 ====================================================================== Norm of residual vector: 0.00948832 Convergence: 0.01879577 CPU time [min]: 137.165 Wall time [min]: 48.500 Iteration 23 CI energy: -93.01914052 Energy decrease: 0.00047990 ====================================================================== Norm of residual vector: 0.00280181 Convergence: 0.00557979 CPU time [min]: 138.011 Wall time [min]: 48.812 Iteration 24 CI energy: -93.01919204 Energy decrease: 0.00005152 ====================================================================== Norm of residual vector: 0.00102384 Convergence: 0.00188694 CPU time [min]: 138.810 Wall time [min]: 49.076 Iteration 25 CI energy: -93.01930203 Energy decrease: 0.00011000 ====================================================================== Norm of residual vector: 0.01213559 Convergence: 0.00131860 CPU time [min]: 139.634 Wall time [min]: 49.338 Iteration 26 CI energy: -92.79008025 Energy decrease: 0.22922178 ====================================================================== Norm of residual vector: 0.00551054 Convergence: 0.00954721 CPU time [min]: 140.474 Wall time [min]: 49.611 Iteration 27 CI energy: -92.79052564 Energy decrease: 0.00044538 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01481711 Convergence: 0.01371093 CPU time [min]: 141.291 Wall time [min]: 49.872 Iteration 28 CI energy: -92.79056497 Energy decrease: 0.00003934 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00668555 Convergence: 0.00397742 CPU time [min]: 142.121 Wall time [min]: 50.170 Iteration 29 CI energy: -92.78583059 Energy decrease: 0.00473439 ====================================================================== Norm of residual vector: 0.00414136 Convergence: 0.00052439 CPU time [min]: 142.988 Wall time [min]: 50.443 Iteration 30 CI energy: -92.79063370 Energy decrease: 0.00480311 ====================================================================== Norm of residual vector: 0.04086022 Convergence: 0.02625548 CPU time [min]: 143.853 Wall time [min]: 50.799 Iteration 31 CI energy: -93.01421582 Energy decrease: 0.22358212 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 7.1639E-04 CPU time [min]: 144.661 Wall time [min]: 51.056 Iteration 32 CI energy: -92.79059372 Energy decrease: 0.22362210 ====================================================================== Iteration has converged in 32 steps. Final results: Total LR-CCSD energy [au]: -92.790593715285 Excitation energy [eV]: 13.7485 Excitation energy [cm^-1]: 110889.23 Absorption wavelength [nm]: 90.18 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 8 ... ====================================================================== Norm of residual vector: 0.41149767 Convergence: 1.00000000 CPU time [min]: 145.393 Wall time [min]: 51.299 Iteration 1 CI energy: -92.61558830 Energy decrease: 0.68025388 ====================================================================== Norm of residual vector: 0.23907604 Convergence: 0.38623714 CPU time [min]: 146.151 Wall time [min]: 51.609 Iteration 2 CI energy: -92.67551844 Energy decrease: 0.05993014 ====================================================================== Norm of residual vector: 0.13406152 Convergence: 0.21433861 CPU time [min]: 146.954 Wall time [min]: 51.884 Iteration 3 CI energy: -92.68747230 Energy decrease: 0.01195387 ====================================================================== Norm of residual vector: 0.17112288 Convergence: 0.14238760 CPU time [min]: 147.691 Wall time [min]: 52.146 Iteration 4 CI energy: -92.68784561 Energy decrease: 0.00037331 ====================================================================== Norm of residual vector: 0.14255682 Convergence: 0.05219977 CPU time [min]: 148.448 Wall time [min]: 52.395 Iteration 5 CI energy: -92.68837542 Energy decrease: 0.00052981 ====================================================================== Norm of residual vector: 0.14801842 Convergence: 0.00208948 CPU time [min]: 149.269 Wall time [min]: 52.709 Iteration 6 CI energy: -92.68828777 Energy decrease: 0.00008765 ====================================================================== Norm of residual vector: 0.07505035 Convergence: 0.10438828 CPU time [min]: 149.997 Wall time [min]: 52.952 Iteration 7 CI energy: -92.69250575 Energy decrease: 0.00421798 ====================================================================== Norm of residual vector: 0.03603146 Convergence: 0.03536746 CPU time [min]: 150.725 Wall time [min]: 53.198 Iteration 8 CI energy: -92.69426344 Energy decrease: 0.00175768 ====================================================================== Norm of residual vector: 0.03910389 Convergence: 0.05092504 CPU time [min]: 151.455 Wall time [min]: 53.498 Iteration 9 CI energy: -92.69466414 Energy decrease: 0.00040070 ====================================================================== Norm of residual vector: 0.39476604 Convergence: 0.17175725 CPU time [min]: 152.194 Wall time [min]: 53.769 Iteration 10 CI energy: -92.66599426 Energy decrease: 0.02866987 ====================================================================== Norm of residual vector: 0.06090958 Convergence: 0.02088294 CPU time [min]: 152.972 Wall time [min]: 54.053 Iteration 11 CI energy: -92.69460411 Energy decrease: 0.02860984 ====================================================================== Norm of residual vector: 0.15300418 Convergence: 0.22245738 CPU time [min]: 153.758 Wall time [min]: 54.320 Iteration 12 CI energy: -92.68979096 Energy decrease: 0.00481314 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07070061 Convergence: 0.03871008 CPU time [min]: 154.538 Wall time [min]: 54.632 Iteration 13 CI energy: -92.69226593 Energy decrease: 0.00247497 ====================================================================== Norm of residual vector: 0.07884703 Convergence: 0.03027168 CPU time [min]: 155.301 Wall time [min]: 54.880 Iteration 14 CI energy: -92.69420625 Energy decrease: 0.00194032 ====================================================================== Norm of residual vector: 0.03203946 Convergence: 0.01350837 CPU time [min]: 156.150 Wall time [min]: 55.159 Iteration 15 CI energy: -92.69492359 Energy decrease: 0.00071734 ====================================================================== Norm of residual vector: 0.05481728 Convergence: 0.01599429 CPU time [min]: 156.899 Wall time [min]: 55.406 Iteration 16 CI energy: -92.69453833 Energy decrease: 0.00038526 ====================================================================== Norm of residual vector: 0.04226007 Convergence: 0.02896052 CPU time [min]: 157.642 Wall time [min]: 55.656 Iteration 17 CI energy: -92.69407026 Energy decrease: 0.00046807 ====================================================================== Norm of residual vector: 0.03876859 Convergence: 0.02335705 CPU time [min]: 158.480 Wall time [min]: 55.952 Iteration 18 CI energy: -92.69430619 Energy decrease: 0.00023593 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05323505 Convergence: 0.01158600 CPU time [min]: 159.250 Wall time [min]: 56.214 Iteration 19 CI energy: -92.69381458 Energy decrease: 0.00049161 ====================================================================== Norm of residual vector: 0.06014507 Convergence: 0.00617620 CPU time [min]: 160.090 Wall time [min]: 56.524 Iteration 20 CI energy: -92.69398214 Energy decrease: 0.00016756 ====================================================================== Norm of residual vector: 0.07041944 Convergence: 0.01054966 CPU time [min]: 160.842 Wall time [min]: 56.774 Iteration 21 CI energy: -92.69406979 Energy decrease: 0.00008765 ====================================================================== Norm of residual vector: 0.02361733 Convergence: 0.03332695 CPU time [min]: 161.695 Wall time [min]: 57.141 Iteration 22 CI energy: -92.69520382 Energy decrease: 0.00113403 ====================================================================== Norm of residual vector: 0.02174775 Convergence: 0.02280316 CPU time [min]: 162.451 Wall time [min]: 57.390 Iteration 23 CI energy: -92.69066891 Energy decrease: 0.00453491 ====================================================================== Norm of residual vector: 0.02274359 Convergence: 0.02227186 CPU time [min]: 163.260 Wall time [min]: 57.692 Iteration 24 CI energy: -92.69528799 Energy decrease: 0.00461909 ====================================================================== Norm of residual vector: 0.03327763 Convergence: 0.00786476 CPU time [min]: 164.088 Wall time [min]: 57.953 Iteration 25 CI energy: -92.69526079 Energy decrease: 0.00002720 ====================================================================== Norm of residual vector: 0.00659788 Convergence: 0.00465100 CPU time [min]: 164.889 Wall time [min]: 58.198 Iteration 26 CI energy: -92.69058322 Energy decrease: 0.00467758 ====================================================================== Norm of residual vector: 0.04052542 Convergence: 0.03969228 CPU time [min]: 165.667 Wall time [min]: 58.471 Iteration 27 CI energy: -92.68894627 Energy decrease: 0.00163694 ====================================================================== Norm of residual vector: 0.00357744 Convergence: 0.00078880 CPU time [min]: 166.465 Wall time [min]: 58.737 Iteration 28 CI energy: -92.69532322 Energy decrease: 0.00637694 ====================================================================== Norm of residual vector: 0.00188700 Convergence: 0.00257800 CPU time [min]: 167.271 Wall time [min]: 59.056 Iteration 29 CI energy: -92.69536815 Energy decrease: 0.00004493 ====================================================================== Norm of residual vector: 0.00247725 Convergence: 0.00286306 CPU time [min]: 168.072 Wall time [min]: 59.329 Iteration 30 CI energy: -92.69537069 Energy decrease: 0.00000254 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 9.3545E-04 CPU time [min]: 168.975 Wall time [min]: 59.630 Iteration 31 CI energy: -92.69536096 Energy decrease: 0.00000973 ====================================================================== Iteration has converged in 31 steps. Final results: Total LR-CCSD energy [au]: -92.695360964439 Excitation energy [eV]: 16.3399 Excitation energy [cm^-1]: 131790.40 Absorption wavelength [nm]: 75.88 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 9 ... ====================================================================== Norm of residual vector: 0.41149767 Convergence: 1.00000000 CPU time [min]: 169.754 Wall time [min]: 59.910 Iteration 1 CI energy: -92.61558830 Energy decrease: 0.68025388 ====================================================================== Norm of residual vector: 0.23907604 Convergence: 0.38623714 CPU time [min]: 170.536 Wall time [min]: 60.182 Iteration 2 CI energy: -92.67551844 Energy decrease: 0.05993014 ====================================================================== Norm of residual vector: 0.13406152 Convergence: 0.21433861 CPU time [min]: 171.299 Wall time [min]: 60.535 Iteration 3 CI energy: -92.68747230 Energy decrease: 0.01195387 ====================================================================== Norm of residual vector: 0.17112288 Convergence: 0.14238760 CPU time [min]: 172.008 Wall time [min]: 60.769 Iteration 4 CI energy: -92.68784561 Energy decrease: 0.00037331 ====================================================================== Norm of residual vector: 0.14255682 Convergence: 0.05219977 CPU time [min]: 172.800 Wall time [min]: 61.057 Iteration 5 CI energy: -92.68837542 Energy decrease: 0.00052981 ====================================================================== Norm of residual vector: 0.14801842 Convergence: 0.00208948 CPU time [min]: 173.570 Wall time [min]: 61.334 Iteration 6 CI energy: -92.68828777 Energy decrease: 0.00008765 ====================================================================== Norm of residual vector: 0.07505035 Convergence: 0.10438828 CPU time [min]: 174.299 Wall time [min]: 61.580 Iteration 7 CI energy: -92.69250575 Energy decrease: 0.00421798 ====================================================================== Norm of residual vector: 0.03603144 Convergence: 0.03536745 CPU time [min]: 175.013 Wall time [min]: 61.834 Iteration 8 CI energy: -92.69426344 Energy decrease: 0.00175768 ====================================================================== Norm of residual vector: 0.03910520 Convergence: 0.05092615 CPU time [min]: 175.706 Wall time [min]: 62.069 Iteration 9 CI energy: -92.69466420 Energy decrease: 0.00040076 ====================================================================== Norm of residual vector: 0.39497432 Convergence: 0.17213820 CPU time [min]: 176.540 Wall time [min]: 62.421 Iteration 10 CI energy: -92.66601918 Energy decrease: 0.02864502 ====================================================================== Norm of residual vector: 0.06041583 Convergence: 0.02058306 CPU time [min]: 177.313 Wall time [min]: 62.672 Iteration 11 CI energy: -92.69458648 Energy decrease: 0.02856729 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03849196 Convergence: 0.05280127 CPU time [min]: 178.131 Wall time [min]: 62.977 Iteration 12 CI energy: -92.69339249 Energy decrease: 0.00119399 ====================================================================== Norm of residual vector: 0.09526290 Convergence: 0.02707025 CPU time [min]: 178.887 Wall time [min]: 63.224 Iteration 13 CI energy: -92.69562124 Energy decrease: 0.00222875 ====================================================================== Norm of residual vector: 0.06876492 Convergence: 0.07657399 CPU time [min]: 179.651 Wall time [min]: 63.476 Iteration 14 CI energy: -92.69404278 Energy decrease: 0.00157846 ====================================================================== Norm of residual vector: 0.03227222 Convergence: 0.01274553 CPU time [min]: 180.443 Wall time [min]: 63.743 Iteration 15 CI energy: -92.69489475 Energy decrease: 0.00085197 ====================================================================== Norm of residual vector: 0.05557188 Convergence: 0.01276277 CPU time [min]: 181.250 Wall time [min]: 63.999 Iteration 16 CI energy: -92.69460976 Energy decrease: 0.00028499 ====================================================================== Norm of residual vector: 0.04421027 Convergence: 0.02761354 CPU time [min]: 182.054 Wall time [min]: 64.330 Iteration 17 CI energy: -92.69413763 Energy decrease: 0.00047213 ====================================================================== Norm of residual vector: 0.03427299 Convergence: 0.02131659 CPU time [min]: 182.854 Wall time [min]: 64.587 Iteration 18 CI energy: -92.69434664 Energy decrease: 0.00020901 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04705171 Convergence: 0.00829617 CPU time [min]: 183.608 Wall time [min]: 64.867 Iteration 19 CI energy: -92.69402556 Energy decrease: 0.00032108 ====================================================================== Norm of residual vector: 0.04954583 Convergence: 0.00244930 CPU time [min]: 184.389 Wall time [min]: 65.126 Iteration 20 CI energy: -92.69410410 Energy decrease: 0.00007854 ====================================================================== Norm of residual vector: 0.06074850 Convergence: 0.01043263 CPU time [min]: 185.262 Wall time [min]: 65.444 Iteration 21 CI energy: -92.69421661 Energy decrease: 0.00011251 ====================================================================== Norm of residual vector: 0.02303070 Convergence: 0.03029951 CPU time [min]: 186.128 Wall time [min]: 65.724 Iteration 22 CI energy: -92.69515530 Energy decrease: 0.00093870 ====================================================================== Norm of residual vector: 0.02118048 Convergence: 0.02312461 CPU time [min]: 186.939 Wall time [min]: 65.976 Iteration 23 CI energy: -92.69062235 Energy decrease: 0.00453295 ====================================================================== Norm of residual vector: 0.01149132 Convergence: 0.01404833 CPU time [min]: 187.782 Wall time [min]: 66.237 Iteration 24 CI energy: -92.69529545 Energy decrease: 0.00467310 ====================================================================== Norm of residual vector: 0.01518947 Convergence: 0.00363270 CPU time [min]: 188.679 Wall time [min]: 66.558 Iteration 25 CI energy: -92.69528772 Energy decrease: 0.00000774 ====================================================================== Norm of residual vector: 0.00726890 Convergence: 0.00368189 CPU time [min]: 189.471 Wall time [min]: 66.816 Iteration 26 CI energy: -92.69066194 Energy decrease: 0.00462578 ====================================================================== Norm of residual vector: 0.00312507 Convergence: 0.00015831 CPU time [min]: 190.286 Wall time [min]: 67.079 Iteration 27 CI energy: -92.69531529 Energy decrease: 0.00465336 ====================================================================== Norm of residual vector: 0.00209208 Convergence: 0.00293521 CPU time [min]: 191.072 Wall time [min]: 67.347 Iteration 28 CI energy: -92.69528228 Energy decrease: 0.00003301 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00279235 Convergence: 0.00184964 CPU time [min]: 191.913 Wall time [min]: 67.605 Iteration 29 CI energy: -92.69547036 Energy decrease: 0.00018808 ====================================================================== Norm of residual vector: 0.01084865 Convergence: 0.00016049 CPU time [min]: 192.842 Wall time [min]: 67.931 Iteration 30 CI energy: -92.69067923 Energy decrease: 0.00479113 ====================================================================== Norm of residual vector: 0.01078688 Convergence: 0.00483544 CPU time [min]: 193.696 Wall time [min]: 68.205 Iteration 31 CI energy: -92.69070423 Energy decrease: 0.00002500 ====================================================================== Norm of residual vector: 0.00494596 Convergence: 0.00725969 CPU time [min]: 194.545 Wall time [min]: 68.496 Iteration 32 CI energy: -92.69068696 Energy decrease: 0.00001727 ====================================================================== Norm of residual vector: 0.00390029 Convergence: 0.00230945 CPU time [min]: 195.368 Wall time [min]: 68.778 Iteration 33 CI energy: -92.69071690 Energy decrease: 0.00002994 ====================================================================== Norm of residual vector: 0.00265078 Convergence: 0.00417984 CPU time [min]: 196.176 Wall time [min]: 69.129 Iteration 34 CI energy: -92.69072920 Energy decrease: 0.00001230 ====================================================================== Norm of residual vector: 0.00173409 Convergence: 0.00286644 CPU time [min]: 196.992 Wall time [min]: 69.380 Iteration 35 CI energy: -92.69072910 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 0.00771158 Convergence: 0.00714763 CPU time [min]: 197.807 Wall time [min]: 69.634 Iteration 36 CI energy: -92.69078660 Energy decrease: 0.00005750 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00203174 Convergence: 0.00205238 CPU time [min]: 198.612 Wall time [min]: 69.939 Iteration 37 CI energy: -92.69077263 Energy decrease: 0.00001397 ====================================================================== Norm of residual vector: 0.00126331 Convergence: 0.00113214 CPU time [min]: 199.476 Wall time [min]: 70.197 Iteration 38 CI energy: -92.69073027 Energy decrease: 0.00004235 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.1312E-03 CPU time [min]: 200.359 Wall time [min]: 70.524 Iteration 39 CI energy: -92.69073844 Energy decrease: 0.00000817 ====================================================================== Iteration has converged in 39 steps. Final results: Total LR-CCSD energy [au]: -92.690738441937 Excitation energy [eV]: 16.4657 Excitation energy [cm^-1]: 132804.93 Absorption wavelength [nm]: 75.30 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 10 ... ====================================================================== Norm of residual vector: 0.46688466 Convergence: 1.00000000 CPU time [min]: 201.092 Wall time [min]: 70.755 Iteration 1 CI energy: -92.56636153 Energy decrease: 0.72948065 ====================================================================== Norm of residual vector: 0.17745064 Convergence: 0.33304370 CPU time [min]: 201.846 Wall time [min]: 71.009 Iteration 2 CI energy: -92.70299125 Energy decrease: 0.13662971 ====================================================================== Norm of residual vector: 0.15794495 Convergence: 0.16141610 CPU time [min]: 202.648 Wall time [min]: 71.274 Iteration 3 CI energy: -92.70619370 Energy decrease: 0.00320245 ====================================================================== Norm of residual vector: 0.06630303 Convergence: 0.14682243 CPU time [min]: 203.381 Wall time [min]: 71.516 Iteration 4 CI energy: -92.72003604 Energy decrease: 0.01384234 ====================================================================== Norm of residual vector: 0.02620178 Convergence: 0.05566783 CPU time [min]: 204.073 Wall time [min]: 71.816 Iteration 5 CI energy: -92.72158715 Energy decrease: 0.00155111 ====================================================================== Norm of residual vector: 0.01493336 Convergence: 0.03069227 CPU time [min]: 204.789 Wall time [min]: 72.050 Iteration 6 CI energy: -92.72183201 Energy decrease: 0.00024487 ====================================================================== Norm of residual vector: 0.00692273 Convergence: 0.01366484 CPU time [min]: 205.558 Wall time [min]: 72.290 Iteration 7 CI energy: -92.72208800 Energy decrease: 0.00025598 ====================================================================== Norm of residual vector: 0.00397706 Convergence: 0.00634784 CPU time [min]: 206.292 Wall time [min]: 72.544 Iteration 8 CI energy: -92.72207488 Energy decrease: 0.00001312 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 8.9435E-04 CPU time [min]: 207.062 Wall time [min]: 72.802 Iteration 9 CI energy: -92.72208052 Energy decrease: 0.00000564 ====================================================================== Iteration has converged in 9 steps. Final results: Total LR-CCSD energy [au]: -92.722080519297 Excitation energy [eV]: 15.6129 Excitation energy [cm^-1]: 125926.14 Absorption wavelength [nm]: 79.41 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 11 ... ====================================================================== Norm of residual vector: 0.39529462 Convergence: 1.00000000 CPU time [min]: 207.788 Wall time [min]: 73.092 Iteration 1 CI energy: -92.51392361 Energy decrease: 0.78191858 ====================================================================== Norm of residual vector: 0.12692125 Convergence: 0.28123532 CPU time [min]: 208.524 Wall time [min]: 73.326 Iteration 2 CI energy: -92.58906962 Energy decrease: 0.07514602 ====================================================================== Norm of residual vector: 0.13663518 Convergence: 0.07348944 CPU time [min]: 209.250 Wall time [min]: 73.563 Iteration 3 CI energy: -92.58941739 Energy decrease: 0.00034776 ====================================================================== Norm of residual vector: 0.08673818 Convergence: 0.14098737 CPU time [min]: 209.983 Wall time [min]: 73.826 Iteration 4 CI energy: -92.59271651 Energy decrease: 0.00329912 ====================================================================== Norm of residual vector: 0.11457555 Convergence: 0.04596170 CPU time [min]: 210.785 Wall time [min]: 74.076 Iteration 5 CI energy: -92.59190537 Energy decrease: 0.00081114 ====================================================================== Norm of residual vector: 0.12170823 Convergence: 0.03960659 CPU time [min]: 211.594 Wall time [min]: 74.430 Iteration 6 CI energy: -92.59277265 Energy decrease: 0.00086728 ====================================================================== Norm of residual vector: 0.06835761 Convergence: 0.12515253 CPU time [min]: 212.417 Wall time [min]: 74.728 Iteration 7 CI energy: -92.59557794 Energy decrease: 0.00280529 ====================================================================== Norm of residual vector: 0.24381308 Convergence: 0.10840155 CPU time [min]: 213.198 Wall time [min]: 75.044 Iteration 8 CI energy: -92.58853966 Energy decrease: 0.00703828 ====================================================================== Norm of residual vector: 0.06866992 Convergence: 0.10063590 CPU time [min]: 213.928 Wall time [min]: 75.278 Iteration 9 CI energy: -92.59765549 Energy decrease: 0.00911584 ====================================================================== Norm of residual vector: 0.14076472 Convergence: 0.06043198 CPU time [min]: 214.686 Wall time [min]: 75.621 Iteration 10 CI energy: -92.58839936 Energy decrease: 0.00925614 ====================================================================== Norm of residual vector: 0.04838263 Convergence: 0.01958747 CPU time [min]: 215.469 Wall time [min]: 75.866 Iteration 11 CI energy: -92.59937166 Energy decrease: 0.01097231 ====================================================================== Norm of residual vector: 0.04812545 Convergence: 0.00371747 CPU time [min]: 216.215 Wall time [min]: 76.201 Iteration 12 CI energy: -92.59934946 Energy decrease: 0.00002220 ====================================================================== Norm of residual vector: 0.07258149 Convergence: 0.09108519 CPU time [min]: 216.955 Wall time [min]: 76.433 Iteration 13 CI energy: -92.59995021 Energy decrease: 0.00060075 ====================================================================== Norm of residual vector: 0.17329553 Convergence: 0.11539172 CPU time [min]: 217.772 Wall time [min]: 76.741 Iteration 14 CI energy: -92.59367628 Energy decrease: 0.00627392 ====================================================================== Norm of residual vector: 0.06633008 Convergence: 0.07631729 CPU time [min]: 218.498 Wall time [min]: 76.980 Iteration 15 CI energy: -92.59944308 Energy decrease: 0.00576679 ====================================================================== Norm of residual vector: 0.06444296 Convergence: 0.00607626 CPU time [min]: 219.311 Wall time [min]: 77.263 Iteration 16 CI energy: -92.59953364 Energy decrease: 0.00009057 ====================================================================== Norm of residual vector: 0.02593297 Convergence: 0.02680284 CPU time [min]: 220.103 Wall time [min]: 77.560 Iteration 17 CI energy: -92.60027750 Energy decrease: 0.00074385 ====================================================================== Norm of residual vector: 0.05081335 Convergence: 0.06467128 CPU time [min]: 220.924 Wall time [min]: 77.823 Iteration 18 CI energy: -92.60097405 Energy decrease: 0.00069655 ====================================================================== Norm of residual vector: 0.05184584 Convergence: 0.05070068 CPU time [min]: 221.776 Wall time [min]: 78.171 Iteration 19 CI energy: -92.59230563 Energy decrease: 0.00866842 ====================================================================== Norm of residual vector: 0.07946480 Convergence: 0.02489176 CPU time [min]: 222.592 Wall time [min]: 78.450 Iteration 20 CI energy: -92.59208355 Energy decrease: 0.00022208 ====================================================================== Norm of residual vector: 0.05456835 Convergence: 0.01297061 CPU time [min]: 223.420 Wall time [min]: 78.743 Iteration 21 CI energy: -92.59217316 Energy decrease: 0.00008961 ====================================================================== Norm of residual vector: 0.08082283 Convergence: 0.02677462 CPU time [min]: 224.220 Wall time [min]: 78.996 Iteration 22 CI energy: -92.59244632 Energy decrease: 0.00027316 ====================================================================== Norm of residual vector: 0.03074235 Convergence: 0.02476117 CPU time [min]: 225.105 Wall time [min]: 79.358 Iteration 23 CI energy: -92.59370247 Energy decrease: 0.00125615 ====================================================================== Norm of residual vector: 0.10681981 Convergence: 0.07865766 CPU time [min]: 225.913 Wall time [min]: 79.620 Iteration 24 CI energy: -92.60090648 Energy decrease: 0.00720401 ====================================================================== Norm of residual vector: 0.05891554 Convergence: 0.00814145 CPU time [min]: 226.698 Wall time [min]: 79.876 Iteration 25 CI energy: -92.60098860 Energy decrease: 0.00008212 ====================================================================== Norm of residual vector: 0.18734892 Convergence: 0.14741534 CPU time [min]: 227.525 Wall time [min]: 80.174 Iteration 26 CI energy: -92.59859847 Energy decrease: 0.00239013 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.15593487 Convergence: 0.07855408 CPU time [min]: 228.359 Wall time [min]: 80.445 Iteration 27 CI energy: -92.59749679 Energy decrease: 0.00110168 ====================================================================== Norm of residual vector: 0.07799399 Convergence: 0.02936629 CPU time [min]: 229.257 Wall time [min]: 80.828 Iteration 28 CI energy: -92.59503223 Energy decrease: 0.00246456 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04956883 Convergence: 0.03164179 CPU time [min]: 230.049 Wall time [min]: 81.071 Iteration 29 CI energy: -92.59563493 Energy decrease: 0.00060270 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05421316 Convergence: 0.01247533 CPU time [min]: 230.880 Wall time [min]: 81.382 Iteration 30 CI energy: -92.59595261 Energy decrease: 0.00031768 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10311744 Convergence: 0.04389590 CPU time [min]: 231.674 Wall time [min]: 81.636 Iteration 31 CI energy: -92.59589242 Energy decrease: 0.00006019 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06545998 Convergence: 0.00464797 CPU time [min]: 232.499 Wall time [min]: 81.914 Iteration 32 CI energy: -92.59590641 Energy decrease: 0.00001400 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06139942 Convergence: 0.00445214 CPU time [min]: 233.338 Wall time [min]: 82.166 Iteration 33 CI energy: -92.59597760 Energy decrease: 0.00007119 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08380301 Convergence: 0.04075411 CPU time [min]: 234.179 Wall time [min]: 82.519 Iteration 34 CI energy: -92.59674948 Energy decrease: 0.00077187 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01933796 Convergence: 0.02677253 CPU time [min]: 234.989 Wall time [min]: 82.773 Iteration 35 CI energy: -92.59825050 Energy decrease: 0.00150103 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01833125 Convergence: 0.02649481 CPU time [min]: 235.870 Wall time [min]: 83.098 Iteration 36 CI energy: -92.59858809 Energy decrease: 0.00033759 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.17137706 Convergence: 0.10478795 CPU time [min]: 236.713 Wall time [min]: 83.381 Iteration 37 CI energy: -92.56048310 Energy decrease: 0.03810498 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04191818 Convergence: 0.04463013 CPU time [min]: 237.603 Wall time [min]: 83.758 Iteration 38 CI energy: -92.59858547 Energy decrease: 0.03810236 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02968845 Convergence: 0.01241537 CPU time [min]: 238.418 Wall time [min]: 84.013 Iteration 39 CI energy: -92.59877713 Energy decrease: 0.00019166 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01796436 Convergence: 0.00570943 CPU time [min]: 239.313 Wall time [min]: 84.304 Iteration 40 CI energy: -92.59878529 Energy decrease: 0.00000816 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01541933 Convergence: 0.00825786 CPU time [min]: 240.156 Wall time [min]: 84.587 Iteration 41 CI energy: -92.59880133 Energy decrease: 0.00001604 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.14163862 Convergence: 0.08159283 CPU time [min]: 241.062 Wall time [min]: 84.931 Iteration 42 CI energy: -92.57612079 Energy decrease: 0.02268055 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01235651 Convergence: 0.00785514 CPU time [min]: 241.882 Wall time [min]: 85.199 Iteration 43 CI energy: -92.59879798 Energy decrease: 0.02267720 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00598986 Convergence: 0.00793601 CPU time [min]: 242.737 Wall time [min]: 85.458 Iteration 44 CI energy: -92.59892363 Energy decrease: 0.00012565 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01087165 Convergence: 0.01057177 CPU time [min]: 243.594 Wall time [min]: 85.753 Iteration 45 CI energy: -92.59893429 Energy decrease: 0.00001066 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00859919 Convergence: 0.00432922 CPU time [min]: 244.465 Wall time [min]: 86.038 Iteration 46 CI energy: -92.59890472 Energy decrease: 0.00002958 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01288803 Convergence: 0.00199568 CPU time [min]: 245.379 Wall time [min]: 86.353 Iteration 47 CI energy: -92.59884931 Energy decrease: 0.00005540 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00470777 Convergence: 0.00156998 CPU time [min]: 246.233 Wall time [min]: 86.619 Iteration 48 CI energy: -92.59892934 Energy decrease: 0.00008003 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00246294 Convergence: 0.00101017 CPU time [min]: 247.188 Wall time [min]: 86.908 Iteration 49 CI energy: -92.59891499 Energy decrease: 0.00001435 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00273518 Convergence: 0.00195629 CPU time [min]: 248.041 Wall time [min]: 87.205 Iteration 50 CI energy: -92.59893415 Energy decrease: 0.00001916 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total LR-CCSD energy [au]: -92.598934150268 Excitation energy [eV]: 18.9638 Excitation energy [cm^-1]: 152953.64 Absorption wavelength [nm]: 65.38 Spin multiplicity: 3 ************************ 2018-03-02 21:22:30 ************************* Normal termination of mrcc. **********************************************************************