********************************************************************** 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 17:04:49 ************************* 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 2 C 0.000000000000 0.000000000000 -1.220209922101 O 0.000000000000 0.000000000000 0.912843977916 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 17:04:49 ************************* Executing integ... Allocation of 2048.0 Mbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 14 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 0.00000000 0.00000000 -1.22020992 12.000000 6 2 O 0.00000000 0.00000000 0.91284398 15.994915 8 This molecule is linear. Rotational constants [cm-1]: 1.929774428936 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 C 0.00000000 0.00000000 -1.21872188 2 O 0.00000000 0.00000000 0.91433202 Nuclear repulsion energy [au]: 22.502947534339 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 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 2 O aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C5s 1C1pz 1C1py 1C1px 1C2pz 1C2py 1 1C2px 1C3pz 1C3py 1C3px 1C4pz 1C4py 1C4px 1C1d-2 1C1d-1 1C1d0 2 1C1d+1 1C1d+2 1C2d-2 1C2d-1 1C2d0 1C2d+1 1C2d+2 1C3d-2 1C3d-1 1C3d0 3 1C3d+1 1C3d+2 1C1f-3 1C1f-2 1C1f-1 1C1f0 1C1f+1 1C1f+2 1C1f+3 1C2f-3 4 1C2f-2 1C2f-1 1C2f0 1C2f+1 1C2f+2 1C2f+3 2O1s 2O2s 2O3s 2O4s 5 2O5s 2O1pz 2O1py 2O1px 2O2pz 2O2py 2O2px 2O3pz 2O3py 2O3px 6 2O4pz 2O4py 2O4px 2O1d-2 2O1d-1 2O1d0 2O1d+1 2O1d+2 2O2d-2 2O2d-1 7 2O2d0 2O2d+1 2O2d+2 2O3d-2 2O3d-1 2O3d0 2O3d+1 2O3d+2 2O1f-3 2O1f-2 8 2O1f-1 2O1f0 2O1f+1 2O1f+2 2O1f+3 2O2f-3 2O2f-2 2O2f-1 2O2f0 2O2f+1 9 2O2f+2 2O2f+3 Maximum number of basis functions per shell: 15 Total number of basis functions: 92 Generating initial guess for the SCF calculation... CPU time [min]: 0.005 Wall time [min]: 0.050 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 38 B1 22 B2 22 A2 10 Calculation of overlap integrals... CPU time [min]: 0.006 Wall time [min]: 0.051 Calculation of kinetic energy integrals... CPU time [min]: 0.006 Wall time [min]: 0.051 Calculation of dipole moment integrals... CPU time [min]: 0.006 Wall time [min]: 0.051 Calculation of second moment integrals... CPU time [min]: 0.006 Wall time [min]: 0.051 Calculation of third moment integrals... CPU time [min]: 0.007 Wall time [min]: 0.051 Calculation of linear momentum integrals... CPU time [min]: 0.007 Wall time [min]: 0.051 Calculation of angular momentum integrals... CPU time [min]: 0.007 Wall time [min]: 0.051 Calculation of nuclear attraction integrals... CPU time [min]: 0.007 Wall time [min]: 0.051 Calculation of prescreening integrals... CPU time [min]: 0.023 Wall time [min]: 0.054 Calculation of the square root of the overlap matrix... CPU time [min]: 0.024 Wall time [min]: 0.054 Calculation of two-electron integrals... 2% done. 22% done. 52% done. 100% done. CPU time [min]: 0.208 Wall time [min]: 0.085 ************************ 2018-03-02 17:04:55 ************************* 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]: 0.003 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: 4.25243539247537 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -112.4596758799423810 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.011 Wall time [min]: 0.004 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.44271177790377 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: 0.26478292567839 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -112.7644655848019397 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.017 Wall time [min]: 0.005 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.20364180537960 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: 0.03602070005279 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -112.7776066494711102 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.023 Wall time [min]: 0.006 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.07166136223848 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: 0.00290152689488 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -112.7809045606507681 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.029 Wall time [min]: 0.007 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.01151043107255 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: 0.00033174563734 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -112.7813570102331795 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.035 Wall time [min]: 0.008 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00173646164481 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: 0.00000631881904 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -112.7813786438572095 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.041 Wall time [min]: 0.009 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00030378482802 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: 0.00000023183041 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -112.7813791631009082 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.048 Wall time [min]: 0.010 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00007012119508 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: 0.00000000997493 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -112.7813791804205295 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.055 Wall time [min]: 0.011 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00000874245283 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: 0.00000000030915 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -112.7813791812781830 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.063 Wall time [min]: 0.012 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00000093362447 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: 0.00000000000334 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -112.7813791813047573 [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: -112.7813791813047573 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A1 -20.668243 -20.668243 2 A1 -11.362167 -11.362167 3 A1 -1.522723 -1.522723 4 A1 -0.804874 -0.804874 5 B2 -0.640311 -0.640311 6 B1 -0.640311 -0.640311 7 A1 -0.554996 -0.554996 8 A1 0.069261 0.069261 9 B1 0.070262 0.070262 10 B2 0.070262 0.070262 11 A1 0.087875 0.087875 12 B2 0.153757 0.153757 13 B1 0.153757 0.153757 14 A1 0.185304 0.185304 15 B1 0.198197 0.198197 16 B2 0.198197 0.198197 17 A1 0.268841 0.268841 18 A2 0.296162 0.296162 19 A1 0.296162 0.296162 20 A1 0.392676 0.392676 21 B2 0.414399 0.414399 22 B1 0.414399 0.414399 23 A1 0.500453 0.500453 24 B2 0.507841 0.507841 25 B1 0.507841 0.507841 26 A1 0.670336 0.670336 27 A2 0.724759 0.724759 28 A1 0.724759 0.724759 29 A1 0.790493 0.790493 30 B1 0.841944 0.841944 31 B2 0.841944 0.841944 32 A1 1.007523 1.007523 33 A2 1.047925 1.047925 34 A1 1.047925 1.047925 35 B2 1.072439 1.072439 36 B1 1.072439 1.072439 37 B2 1.088292 1.088292 38 B1 1.088292 1.088292 39 B2 1.219689 1.219689 40 B1 1.219689 1.219689 41 A1 1.253358 1.253358 42 A1 1.276293 1.276293 43 A2 1.276293 1.276293 44 A1 1.381385 1.381385 45 B2 1.490138 1.490138 46 B1 1.490138 1.490138 47 A1 1.537141 1.537141 48 B2 2.143199 2.143199 49 B1 2.143199 2.143199 50 A1 2.178526 2.178526 51 A2 2.178526 2.178526 52 B2 2.322996 2.322996 53 B1 2.322996 2.322996 54 A1 2.361129 2.361129 55 A1 2.437567 2.437567 56 B2 2.574298 2.574298 57 B1 2.574298 2.574298 58 A2 2.582617 2.582617 59 A1 2.582617 2.582617 60 A1 2.673565 2.673565 61 B2 2.964788 2.964788 62 B1 2.964788 2.964788 63 A2 3.395399 3.395399 64 A1 3.395399 3.395399 65 B2 3.420102 3.420102 66 B1 3.420102 3.420102 67 A1 3.484960 3.484960 68 B1 3.624105 3.624105 69 B2 3.624105 3.624105 70 A2 3.744871 3.744871 71 A1 3.744871 3.744871 72 B2 3.987458 3.987458 73 B1 3.987458 3.987458 74 A1 4.026383 4.026383 75 A1 4.378933 4.378933 76 B2 5.231168 5.231168 77 B1 5.231168 5.231168 78 A1 5.342564 5.342564 79 B2 6.466560 6.466560 80 B1 6.466560 6.466560 81 A2 6.748581 6.748581 82 A1 6.748581 6.748581 83 A1 7.026733 7.026733 84 A2 7.026733 7.026733 85 B2 7.105820 7.105820 86 B1 7.105820 7.105820 87 A1 7.212519 7.212519 88 B2 7.427461 7.427461 89 B1 7.427461 7.427461 90 A1 7.609589 7.609589 91 A1 12.537565 12.537565 92 A1 15.285018 15.285018 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-03-02 17:04:56 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri Mar 2 17:04:56 EST 2018 Allocated memory: 2048 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 92 1 100 % second part 100 % integral transformation is completed! CPU and WC time 15.60 5.60 AOs -> MOs Integrals are written to fort.55 Fri Mar 2 17:05:10 EST 2018 ovirt terminated normally ************************ 2018-03-02 17:05:10 ************************* 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: 1.8164E+09 Probable CPU time per iteration step (hours): 0.02 Required memory (Mbytes): 6919.0 Number of intermediates: 84 Number of intermediates to be stored: 36 Length of intermediate file (Mbytes): 313.9 ************************ 2018-03-02 17:05:10 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of1024.0 Mbytes of memory... Number of spinorbitals: 184 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: 184 Number of 2 -fold excitations: 117362 Total number of configurations: 117546 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 414 Number of 2 -fold excitations: 134583 Total number of configurations: 134998 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 241.1 ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 151.2246 588.7918 Integer: 0.8505 Total: 152.0750 589.6423 ************************ 2018-03-02 17:05:12 ************************* Executing mrcc... ********************************************************************** LR-CCSD calculation OpenMP parallel version is running. Number of CPUs: 6 Allocation of 588.8 Mbytes of memory... Number of spinorbitals: 184 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: 414 Number of 2-fold excitations: 134583 Total number of determinants: 134998 Number of excitations for irrep 4: Number of 0-fold excitations: 0 Number of 1-fold excitations: 184 Number of 2-fold excitations: 117362 Total number of determinants: 117546 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 241.1 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -112.781379181305 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.73605413 CPU time [min]: 0.746 Wall time [min]: 0.276 Iteration 1 CC energy: -113.17136369 Energy decrease: 0.38998451 ====================================================================== Norm of residual vector: 0.24128260 CPU time [min]: 1.326 Wall time [min]: 0.475 Iteration 2 CC energy: -113.16026277 Energy decrease: 0.01110092 ====================================================================== Norm of residual vector: 0.06950429 CPU time [min]: 1.925 Wall time [min]: 0.648 Iteration 3 CC energy: -113.17177274 Energy decrease: 0.01150997 ====================================================================== Norm of residual vector: 0.01987506 CPU time [min]: 2.513 Wall time [min]: 0.822 Iteration 4 CC energy: -113.17423122 Energy decrease: 0.00245847 ====================================================================== Norm of residual vector: 0.00714783 CPU time [min]: 3.170 Wall time [min]: 1.035 Iteration 5 CC energy: -113.17389332 Energy decrease: 0.00033790 ====================================================================== Norm of residual vector: 0.00175447 CPU time [min]: 3.763 Wall time [min]: 1.213 Iteration 6 CC energy: -113.17389539 Energy decrease: 0.00000207 ====================================================================== Norm of residual vector: 0.00044508 CPU time [min]: 4.403 Wall time [min]: 1.416 Iteration 7 CC energy: -113.17389538 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 7 steps. Final results: Total CCSD energy [au]: -113.173895375132 Total MP2 energy [au]: -113.171363689087 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.57197699 Convergence: 1.00000000 CPU time [min]: 4.883 Wall time [min]: 1.527 Iteration 1 CI energy: -112.60211298 Energy decrease: 0.57178239 ====================================================================== Norm of residual vector: 0.45121845 Convergence: 0.32517413 CPU time [min]: 5.308 Wall time [min]: 1.629 Iteration 2 CI energy: -112.63132300 Energy decrease: 0.02921001 ====================================================================== Norm of residual vector: 0.46303858 Convergence: 0.62214528 CPU time [min]: 5.748 Wall time [min]: 1.736 Iteration 3 CI energy: -112.73612586 Energy decrease: 0.10480286 ====================================================================== Norm of residual vector: 0.28437796 Convergence: 0.35663148 CPU time [min]: 6.207 Wall time [min]: 1.848 Iteration 4 CI energy: -112.79074937 Energy decrease: 0.05462351 ====================================================================== Norm of residual vector: 0.11248954 Convergence: 0.17286407 CPU time [min]: 6.679 Wall time [min]: 1.966 Iteration 5 CI energy: -112.82056683 Energy decrease: 0.02981747 ====================================================================== Norm of residual vector: 0.04183517 Convergence: 0.05839059 CPU time [min]: 7.148 Wall time [min]: 2.074 Iteration 6 CI energy: -112.82527626 Energy decrease: 0.00470943 ====================================================================== Norm of residual vector: 0.03734522 Convergence: 0.05603392 CPU time [min]: 7.597 Wall time [min]: 2.189 Iteration 7 CI energy: -112.82616991 Energy decrease: 0.00089364 ====================================================================== Norm of residual vector: 0.04443481 Convergence: 0.05866769 CPU time [min]: 8.066 Wall time [min]: 2.305 Iteration 8 CI energy: -112.82747385 Energy decrease: 0.00130394 ====================================================================== Norm of residual vector: 0.04645520 Convergence: 0.07914418 CPU time [min]: 8.511 Wall time [min]: 2.416 Iteration 9 CI energy: -112.83033819 Energy decrease: 0.00286434 ====================================================================== Norm of residual vector: 0.01760949 Convergence: 0.02967575 CPU time [min]: 9.022 Wall time [min]: 2.537 Iteration 10 CI energy: -112.83123096 Energy decrease: 0.00089277 ====================================================================== Norm of residual vector: 0.00648272 Convergence: 0.01073337 CPU time [min]: 9.529 Wall time [min]: 2.684 Iteration 11 CI energy: -112.83142710 Energy decrease: 0.00019614 ====================================================================== Norm of residual vector: 0.00272106 Convergence: 0.00418337 CPU time [min]: 10.011 Wall time [min]: 2.805 Iteration 12 CI energy: -112.83144091 Energy decrease: 0.00001381 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.6870E-03 CPU time [min]: 10.498 Wall time [min]: 2.922 Iteration 13 CI energy: -112.83144066 Energy decrease: 0.00000025 ====================================================================== Iteration has converged in 13 steps. Final results: Total LR-CCSD energy [au]: -112.831440663723 Excitation energy [eV]: 9.3187 Excitation energy [cm^-1]: 75160.13 Absorption wavelength [nm]: 133.05 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 3 ... ====================================================================== Norm of residual vector: 0.57197699 Convergence: 1.00000000 CPU time [min]: 10.934 Wall time [min]: 3.028 Iteration 1 CI energy: -112.60211298 Energy decrease: 0.57178239 ====================================================================== Norm of residual vector: 0.45121845 Convergence: 0.32517413 CPU time [min]: 11.411 Wall time [min]: 3.143 Iteration 2 CI energy: -112.63132300 Energy decrease: 0.02921001 ====================================================================== Norm of residual vector: 0.46303858 Convergence: 0.62214528 CPU time [min]: 11.854 Wall time [min]: 3.246 Iteration 3 CI energy: -112.73612586 Energy decrease: 0.10480286 ====================================================================== Norm of residual vector: 0.28437796 Convergence: 0.35663148 CPU time [min]: 12.287 Wall time [min]: 3.356 Iteration 4 CI energy: -112.79074937 Energy decrease: 0.05462351 ====================================================================== Norm of residual vector: 0.11248954 Convergence: 0.17286407 CPU time [min]: 12.737 Wall time [min]: 3.466 Iteration 5 CI energy: -112.82056683 Energy decrease: 0.02981747 ====================================================================== Norm of residual vector: 0.04183517 Convergence: 0.05839059 CPU time [min]: 13.187 Wall time [min]: 3.589 Iteration 6 CI energy: -112.82527626 Energy decrease: 0.00470943 ====================================================================== Norm of residual vector: 0.03734522 Convergence: 0.05603392 CPU time [min]: 13.661 Wall time [min]: 3.705 Iteration 7 CI energy: -112.82616991 Energy decrease: 0.00089364 ====================================================================== Norm of residual vector: 0.04443481 Convergence: 0.05866769 CPU time [min]: 14.096 Wall time [min]: 3.816 Iteration 8 CI energy: -112.82747385 Energy decrease: 0.00130394 ====================================================================== Norm of residual vector: 0.04645520 Convergence: 0.07914418 CPU time [min]: 14.580 Wall time [min]: 3.934 Iteration 9 CI energy: -112.83033819 Energy decrease: 0.00286434 ====================================================================== Norm of residual vector: 0.01760949 Convergence: 0.02967575 CPU time [min]: 15.075 Wall time [min]: 4.045 Iteration 10 CI energy: -112.83123096 Energy decrease: 0.00089277 ====================================================================== Norm of residual vector: 0.00648272 Convergence: 0.01073337 CPU time [min]: 15.585 Wall time [min]: 4.163 Iteration 11 CI energy: -112.83142710 Energy decrease: 0.00019614 ====================================================================== Norm of residual vector: 0.00272106 Convergence: 0.00418338 CPU time [min]: 16.055 Wall time [min]: 4.272 Iteration 12 CI energy: -112.83144092 Energy decrease: 0.00001382 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.6870E-03 CPU time [min]: 16.564 Wall time [min]: 4.408 Iteration 13 CI energy: -112.83144070 Energy decrease: 0.00000022 ====================================================================== Iteration has converged in 13 steps. Final results: Total LR-CCSD energy [au]: -112.831440695861 Excitation energy [eV]: 9.3187 Excitation energy [cm^-1]: 75160.12 Absorption wavelength [nm]: 133.05 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 4 ... ====================================================================== Norm of residual vector: 0.48102172 Convergence: 1.00000000 CPU time [min]: 17.064 Wall time [min]: 4.530 Iteration 1 CI energy: -112.55341654 Energy decrease: 0.62047883 ====================================================================== Norm of residual vector: 0.51064830 Convergence: 0.40370823 CPU time [min]: 17.490 Wall time [min]: 4.634 Iteration 2 CI energy: -112.57570068 Energy decrease: 0.02228414 ====================================================================== Norm of residual vector: 0.32407973 Convergence: 0.35978250 CPU time [min]: 17.976 Wall time [min]: 4.743 Iteration 3 CI energy: -112.61264791 Energy decrease: 0.03694723 ====================================================================== Norm of residual vector: 0.39848155 Convergence: 0.21074943 CPU time [min]: 18.477 Wall time [min]: 4.867 Iteration 4 CI energy: -112.61388347 Energy decrease: 0.00123557 ====================================================================== Norm of residual vector: 0.22984107 Convergence: 0.10277894 CPU time [min]: 18.975 Wall time [min]: 5.008 Iteration 5 CI energy: -112.59938077 Energy decrease: 0.01450271 ====================================================================== Norm of residual vector: 0.11016033 Convergence: 0.20142401 CPU time [min]: 19.435 Wall time [min]: 5.123 Iteration 6 CI energy: -112.62728660 Energy decrease: 0.02790583 ====================================================================== Norm of residual vector: 0.17706903 Convergence: 0.21752393 CPU time [min]: 19.905 Wall time [min]: 5.248 Iteration 7 CI energy: -112.64183976 Energy decrease: 0.01455316 ====================================================================== Norm of residual vector: 0.21005558 Convergence: 0.32608707 CPU time [min]: 20.423 Wall time [min]: 5.383 Iteration 8 CI energy: -112.61948722 Energy decrease: 0.02235254 ====================================================================== Norm of residual vector: 0.20753742 Convergence: 0.00765203 CPU time [min]: 20.858 Wall time [min]: 5.486 Iteration 9 CI energy: -112.61955150 Energy decrease: 0.00006428 ====================================================================== Norm of residual vector: 0.08387396 Convergence: 0.11687205 CPU time [min]: 21.303 Wall time [min]: 5.621 Iteration 10 CI energy: -112.62999974 Energy decrease: 0.01044824 ====================================================================== Norm of residual vector: 0.03465813 Convergence: 0.04176850 CPU time [min]: 21.830 Wall time [min]: 5.761 Iteration 11 CI energy: -112.63210162 Energy decrease: 0.00210188 ====================================================================== Norm of residual vector: 0.02121978 Convergence: 0.02946444 CPU time [min]: 22.341 Wall time [min]: 5.900 Iteration 12 CI energy: -112.63243009 Energy decrease: 0.00032847 ====================================================================== Norm of residual vector: 0.01769171 Convergence: 0.01812108 CPU time [min]: 22.814 Wall time [min]: 6.013 Iteration 13 CI energy: -112.63280909 Energy decrease: 0.00037899 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04525380 Convergence: 0.04810191 CPU time [min]: 23.310 Wall time [min]: 6.127 Iteration 14 CI energy: -112.63417024 Energy decrease: 0.00136116 ====================================================================== Norm of residual vector: 0.05499488 Convergence: 0.00925550 CPU time [min]: 23.803 Wall time [min]: 6.251 Iteration 15 CI energy: -112.63075744 Energy decrease: 0.00341280 ====================================================================== Norm of residual vector: 0.12895941 Convergence: 0.09436330 CPU time [min]: 24.307 Wall time [min]: 6.374 Iteration 16 CI energy: -112.62973304 Energy decrease: 0.00102440 ====================================================================== Norm of residual vector: 0.02648640 Convergence: 0.02698517 CPU time [min]: 24.798 Wall time [min]: 6.498 Iteration 17 CI energy: -112.63381307 Energy decrease: 0.00408003 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: -2.234311334036784E-003 Norm of residual vector: 0.01117075 Convergence: 0.00711252 CPU time [min]: 25.230 Wall time [min]: 6.603 Iteration 18 CI energy: -112.63229877 Energy decrease: 0.00151430 ====================================================================== Norm of residual vector: 0.01365331 Convergence: 0.01380552 CPU time [min]: 25.701 Wall time [min]: 6.715 Iteration 19 CI energy: -112.63449141 Energy decrease: 0.00219264 ====================================================================== Norm of residual vector: 0.00681189 Convergence: 0.01137077 CPU time [min]: 26.170 Wall time [min]: 6.822 Iteration 20 CI energy: -112.63450483 Energy decrease: 0.00001342 ====================================================================== Norm of residual vector: 0.00304911 Convergence: 0.00510785 CPU time [min]: 26.662 Wall time [min]: 6.942 Iteration 21 CI energy: -112.63452581 Energy decrease: 0.00002098 ====================================================================== Norm of residual vector: 0.00538870 Convergence: 0.00521860 CPU time [min]: 27.180 Wall time [min]: 7.061 Iteration 22 CI energy: -112.62979250 Energy decrease: 0.00473331 ====================================================================== Norm of residual vector: 0.00300226 Convergence: 0.00437997 CPU time [min]: 27.678 Wall time [min]: 7.175 Iteration 23 CI energy: -112.62979149 Energy decrease: 0.00000101 ====================================================================== Norm of residual vector: 0.00819582 Convergence: 0.00671161 CPU time [min]: 28.157 Wall time [min]: 7.287 Iteration 24 CI energy: -112.62964872 Energy decrease: 0.00014277 ====================================================================== Norm of residual vector: 0.00182731 Convergence: 0.00238625 CPU time [min]: 28.667 Wall time [min]: 7.414 Iteration 25 CI energy: -112.62983130 Energy decrease: 0.00018258 ====================================================================== Norm of residual vector: 0.00113619 Convergence: 0.00187276 CPU time [min]: 29.156 Wall time [min]: 7.529 Iteration 26 CI energy: -112.62983389 Energy decrease: 0.00000259 ====================================================================== Norm of residual vector: 0.09271958 Convergence: 0.08942167 CPU time [min]: 29.635 Wall time [min]: 7.651 Iteration 27 CI energy: -112.60259028 Energy decrease: 0.02724361 ====================================================================== Norm of residual vector: 0.06438857 Convergence: 0.33376801 CPU time [min]: 30.200 Wall time [min]: 7.776 Iteration 28 CI energy: -113.17049392 Energy decrease: 0.56790364 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.1959E-04 CPU time [min]: 30.670 Wall time [min]: 7.888 Iteration 29 CI energy: -112.62982476 Energy decrease: 0.54066916 ====================================================================== Iteration has converged in 29 steps. Final results: Total LR-CCSD energy [au]: -112.629824759411 Excitation energy [eV]: 14.8049 Excitation energy [cm^-1]: 119409.71 Absorption wavelength [nm]: 83.75 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 5 ... ====================================================================== Norm of residual vector: 0.48102172 Convergence: 1.00000000 CPU time [min]: 31.134 Wall time [min]: 8.003 Iteration 1 CI energy: -112.55341654 Energy decrease: 0.62047883 ====================================================================== Norm of residual vector: 0.51064830 Convergence: 0.40370823 CPU time [min]: 31.622 Wall time [min]: 8.115 Iteration 2 CI energy: -112.57570068 Energy decrease: 0.02228414 ====================================================================== Norm of residual vector: 0.32407973 Convergence: 0.35978250 CPU time [min]: 32.048 Wall time [min]: 8.221 Iteration 3 CI energy: -112.61264791 Energy decrease: 0.03694723 ====================================================================== Norm of residual vector: 0.39848155 Convergence: 0.21074943 CPU time [min]: 32.475 Wall time [min]: 8.329 Iteration 4 CI energy: -112.61388347 Energy decrease: 0.00123557 ====================================================================== Norm of residual vector: 0.22984107 Convergence: 0.10277894 CPU time [min]: 32.966 Wall time [min]: 8.453 Iteration 5 CI energy: -112.59938077 Energy decrease: 0.01450271 ====================================================================== Norm of residual vector: 0.11016033 Convergence: 0.20142401 CPU time [min]: 33.434 Wall time [min]: 8.562 Iteration 6 CI energy: -112.62728660 Energy decrease: 0.02790583 ====================================================================== Norm of residual vector: 0.17706903 Convergence: 0.21752393 CPU time [min]: 33.892 Wall time [min]: 8.676 Iteration 7 CI energy: -112.64183976 Energy decrease: 0.01455316 ====================================================================== Norm of residual vector: 0.21005559 Convergence: 0.32608708 CPU time [min]: 34.302 Wall time [min]: 8.779 Iteration 8 CI energy: -112.61948722 Energy decrease: 0.02235254 ====================================================================== Norm of residual vector: 0.20753742 Convergence: 0.00765202 CPU time [min]: 34.764 Wall time [min]: 8.895 Iteration 9 CI energy: -112.61955150 Energy decrease: 0.00006428 ====================================================================== Norm of residual vector: 0.08387396 Convergence: 0.11687203 CPU time [min]: 35.240 Wall time [min]: 9.002 Iteration 10 CI energy: -112.62999973 Energy decrease: 0.01044823 ====================================================================== Norm of residual vector: 0.03465833 Convergence: 0.04176866 CPU time [min]: 35.710 Wall time [min]: 9.110 Iteration 11 CI energy: -112.63210159 Energy decrease: 0.00210186 ====================================================================== Norm of residual vector: 0.02121516 Convergence: 0.02946340 CPU time [min]: 36.209 Wall time [min]: 9.225 Iteration 12 CI energy: -112.63242975 Energy decrease: 0.00032816 ====================================================================== Norm of residual vector: 0.01796616 Convergence: 0.01824481 CPU time [min]: 36.661 Wall time [min]: 9.330 Iteration 13 CI energy: -112.63281317 Energy decrease: 0.00038342 ====================================================================== Norm of residual vector: 0.01408593 Convergence: 0.01851380 CPU time [min]: 37.126 Wall time [min]: 9.446 Iteration 14 CI energy: -112.63291789 Energy decrease: 0.00010472 ====================================================================== Norm of residual vector: 0.01518911 Convergence: 0.00048370 CPU time [min]: 37.582 Wall time [min]: 9.561 Iteration 15 CI energy: -112.63295739 Energy decrease: 0.00003950 ====================================================================== Norm of residual vector: 0.05742992 Convergence: 0.04486124 CPU time [min]: 38.035 Wall time [min]: 9.669 Iteration 16 CI energy: -112.63256103 Energy decrease: 0.00039636 ====================================================================== Norm of residual vector: 0.02613987 Convergence: 0.02916463 CPU time [min]: 38.496 Wall time [min]: 9.778 Iteration 17 CI energy: -112.63374138 Energy decrease: 0.00118036 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 5.023872537309562E-003 Norm of residual vector: 0.01621557 Convergence: 0.01089441 CPU time [min]: 38.955 Wall time [min]: 9.893 Iteration 18 CI energy: -112.63413972 Energy decrease: 0.00039834 ====================================================================== Norm of residual vector: 0.01250770 Convergence: 0.01675168 CPU time [min]: 39.504 Wall time [min]: 10.029 Iteration 19 CI energy: -112.63445267 Energy decrease: 0.00031295 ====================================================================== Norm of residual vector: 0.00609197 Convergence: 0.01021093 CPU time [min]: 40.032 Wall time [min]: 10.162 Iteration 20 CI energy: -112.63450046 Energy decrease: 0.00004780 ====================================================================== Norm of residual vector: 0.00279676 Convergence: 0.00463969 CPU time [min]: 40.513 Wall time [min]: 10.277 Iteration 21 CI energy: -112.63452784 Energy decrease: 0.00002737 ====================================================================== Norm of residual vector: 0.00196222 Convergence: 0.00290995 CPU time [min]: 40.973 Wall time [min]: 10.393 Iteration 22 CI energy: -112.63453387 Energy decrease: 0.00000604 ====================================================================== Norm of residual vector: 0.00496842 Convergence: 0.00447495 CPU time [min]: 41.440 Wall time [min]: 10.508 Iteration 23 CI energy: -112.62994024 Energy decrease: 0.00459363 ====================================================================== Norm of residual vector: 0.00770790 Convergence: 0.00373660 CPU time [min]: 41.917 Wall time [min]: 10.619 Iteration 24 CI energy: -112.63041692 Energy decrease: 0.00047668 ====================================================================== Norm of residual vector: 0.00217566 Convergence: 0.00300849 CPU time [min]: 42.405 Wall time [min]: 10.736 Iteration 25 CI energy: -112.62980670 Energy decrease: 0.00061022 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.6386E-03 CPU time [min]: 42.904 Wall time [min]: 10.865 Iteration 26 CI energy: -112.62982799 Energy decrease: 0.00002129 ====================================================================== Iteration has converged in 26 steps. Final results: Total LR-CCSD energy [au]: -112.629827989707 Excitation energy [eV]: 14.8048 Excitation energy [cm^-1]: 119409.00 Absorption wavelength [nm]: 83.75 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 6 ... ====================================================================== Norm of residual vector: 0.37747303 Convergence: 1.00000000 CPU time [min]: 43.351 Wall time [min]: 10.986 Iteration 1 CI energy: -112.51808657 Energy decrease: 0.65580880 ====================================================================== Norm of residual vector: 0.13191785 Convergence: 0.28120535 CPU time [min]: 43.814 Wall time [min]: 11.109 Iteration 2 CI energy: -112.59714642 Energy decrease: 0.07905984 ====================================================================== Norm of residual vector: 0.07822117 Convergence: 0.14417821 CPU time [min]: 44.275 Wall time [min]: 11.214 Iteration 3 CI energy: -112.60370358 Energy decrease: 0.00655717 ====================================================================== Norm of residual vector: 0.06535181 Convergence: 0.12589673 CPU time [min]: 44.699 Wall time [min]: 11.320 Iteration 4 CI energy: -112.60575110 Energy decrease: 0.00204752 ====================================================================== Norm of residual vector: 0.06557041 Convergence: 0.00375293 CPU time [min]: 45.125 Wall time [min]: 11.431 Iteration 5 CI energy: -112.60574043 Energy decrease: 0.00001067 ====================================================================== Norm of residual vector: 0.05221298 Convergence: 0.03900997 CPU time [min]: 45.589 Wall time [min]: 11.535 Iteration 6 CI energy: -112.60539777 Energy decrease: 0.00034266 ====================================================================== Norm of residual vector: 0.05352798 Convergence: 0.00895308 CPU time [min]: 46.040 Wall time [min]: 11.649 Iteration 7 CI energy: -112.60545102 Energy decrease: 0.00005324 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 3.7013E-04 CPU time [min]: 46.502 Wall time [min]: 11.755 Iteration 8 CI energy: -112.60543655 Energy decrease: 0.00001447 ====================================================================== Iteration has converged in 8 steps. Final results: Total LR-CCSD energy [au]: -112.605436549961 Excitation energy [eV]: 15.4686 Excitation energy [cm^-1]: 124762.30 Absorption wavelength [nm]: 80.15 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 7 ... ====================================================================== Norm of residual vector: 0.48711733 Convergence: 1.00000000 CPU time [min]: 46.959 Wall time [min]: 11.860 Iteration 1 CI energy: -112.45792574 Energy decrease: 0.71596963 ====================================================================== Norm of residual vector: 0.24275842 Convergence: 0.34084291 CPU time [min]: 47.408 Wall time [min]: 11.968 Iteration 2 CI energy: -112.53016434 Energy decrease: 0.07223860 ====================================================================== Norm of residual vector: 0.18375308 Convergence: 0.29657947 CPU time [min]: 47.851 Wall time [min]: 12.081 Iteration 3 CI energy: -112.52912257 Energy decrease: 0.00104177 ====================================================================== Norm of residual vector: 0.17842553 Convergence: 0.09483058 CPU time [min]: 48.304 Wall time [min]: 12.195 Iteration 4 CI energy: -112.53057163 Energy decrease: 0.00144906 ====================================================================== Norm of residual vector: 0.17059287 Convergence: 0.00656966 CPU time [min]: 48.768 Wall time [min]: 12.313 Iteration 5 CI energy: -112.53081947 Energy decrease: 0.00024784 ====================================================================== Norm of residual vector: 0.07026872 Convergence: 0.13725561 CPU time [min]: 49.270 Wall time [min]: 12.449 Iteration 6 CI energy: -112.54386384 Energy decrease: 0.01304437 ====================================================================== Norm of residual vector: 0.08636890 Convergence: 0.19073847 CPU time [min]: 49.739 Wall time [min]: 12.559 Iteration 7 CI energy: -112.54486492 Energy decrease: 0.00100108 ====================================================================== Norm of residual vector: 0.07787939 Convergence: 0.03368722 CPU time [min]: 50.215 Wall time [min]: 12.670 Iteration 8 CI energy: -112.54411872 Energy decrease: 0.00074620 ====================================================================== Norm of residual vector: 0.06235496 Convergence: 0.03871378 CPU time [min]: 50.677 Wall time [min]: 12.789 Iteration 9 CI energy: -112.54566722 Energy decrease: 0.00154850 ====================================================================== Norm of residual vector: 0.04933808 Convergence: 0.01195294 CPU time [min]: 51.112 Wall time [min]: 12.894 Iteration 10 CI energy: -112.54581292 Energy decrease: 0.00014570 ====================================================================== Norm of residual vector: 0.02554316 Convergence: 0.02209238 CPU time [min]: 51.581 Wall time [min]: 13.009 Iteration 11 CI energy: -112.54549200 Energy decrease: 0.00032092 ====================================================================== Norm of residual vector: 0.16359274 Convergence: 0.04441862 CPU time [min]: 52.058 Wall time [min]: 13.118 Iteration 12 CI energy: -112.54907143 Energy decrease: 0.00357944 ====================================================================== Norm of residual vector: 0.02173683 Convergence: 0.01176996 CPU time [min]: 52.522 Wall time [min]: 13.227 Iteration 13 CI energy: -112.54547921 Energy decrease: 0.00359223 ====================================================================== Norm of residual vector: 0.02113679 Convergence: 0.01760945 CPU time [min]: 52.978 Wall time [min]: 13.333 Iteration 14 CI energy: -112.54558125 Energy decrease: 0.00010204 ====================================================================== Norm of residual vector: 0.02011871 Convergence: 0.00306785 CPU time [min]: 53.509 Wall time [min]: 13.465 Iteration 15 CI energy: -112.54551553 Energy decrease: 0.00006572 ====================================================================== Norm of residual vector: 0.02074090 Convergence: 0.00412566 CPU time [min]: 54.042 Wall time [min]: 13.599 Iteration 16 CI energy: -112.54549630 Energy decrease: 0.00001923 ====================================================================== Norm of residual vector: 0.02372218 Convergence: 0.00624111 CPU time [min]: 54.537 Wall time [min]: 13.718 Iteration 17 CI energy: -112.54547898 Energy decrease: 0.00001732 ====================================================================== Norm of residual vector: 0.02193004 Convergence: 0.02086127 CPU time [min]: 54.999 Wall time [min]: 13.825 Iteration 18 CI energy: -112.54571055 Energy decrease: 0.00023157 ====================================================================== Norm of residual vector: 0.02804256 Convergence: 0.03540311 CPU time [min]: 55.534 Wall time [min]: 13.964 Iteration 19 CI energy: -112.54637202 Energy decrease: 0.00066147 ====================================================================== Norm of residual vector: 0.01751345 Convergence: 0.02694128 CPU time [min]: 56.033 Wall time [min]: 14.079 Iteration 20 CI energy: -112.54715842 Energy decrease: 0.00078641 ====================================================================== Norm of residual vector: 0.00996719 Convergence: 0.01721480 CPU time [min]: 56.495 Wall time [min]: 14.188 Iteration 21 CI energy: -112.54734863 Energy decrease: 0.00019021 ====================================================================== Norm of residual vector: 0.00604698 Convergence: 0.00771375 CPU time [min]: 56.965 Wall time [min]: 14.312 Iteration 22 CI energy: -112.54738991 Energy decrease: 0.00004128 ====================================================================== Norm of residual vector: 0.01449371 Convergence: 0.01193244 CPU time [min]: 57.438 Wall time [min]: 14.424 Iteration 23 CI energy: -112.54228343 Energy decrease: 0.00510648 ====================================================================== Norm of residual vector: 0.00514535 Convergence: 0.00256738 CPU time [min]: 57.927 Wall time [min]: 14.534 Iteration 24 CI energy: -112.54727782 Energy decrease: 0.00499440 ====================================================================== Norm of residual vector: 0.00866032 Convergence: 0.00457430 CPU time [min]: 58.424 Wall time [min]: 14.645 Iteration 25 CI energy: -112.54258238 Energy decrease: 0.00469544 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00878252 Convergence: 0.00080284 CPU time [min]: 58.912 Wall time [min]: 14.762 Iteration 26 CI energy: -112.54270535 Energy decrease: 0.00012297 ====================================================================== Norm of residual vector: 0.00594046 Convergence: 0.00511952 CPU time [min]: 59.401 Wall time [min]: 14.887 Iteration 27 CI energy: -112.54223614 Energy decrease: 0.00046921 ====================================================================== Norm of residual vector: 0.00427590 Convergence: 0.00683605 CPU time [min]: 59.905 Wall time [min]: 15.002 Iteration 28 CI energy: -112.54228339 Energy decrease: 0.00004725 ====================================================================== Norm of residual vector: 0.00337314 Convergence: 0.00591322 CPU time [min]: 60.438 Wall time [min]: 15.138 Iteration 29 CI energy: -112.54228231 Energy decrease: 0.00000108 ====================================================================== Norm of residual vector: 0.00240863 Convergence: 0.00345353 CPU time [min]: 60.946 Wall time [min]: 15.259 Iteration 30 CI energy: -112.54228363 Energy decrease: 0.00000132 ====================================================================== Norm of residual vector: 0.00342833 Convergence: 0.00287761 CPU time [min]: 61.465 Wall time [min]: 15.376 Iteration 31 CI energy: -112.54231567 Energy decrease: 0.00003204 ====================================================================== Norm of residual vector: 0.00115034 Convergence: 0.00175811 CPU time [min]: 61.957 Wall time [min]: 15.492 Iteration 32 CI energy: -112.54228257 Energy decrease: 0.00003310 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00077800 Convergence: 0.00130588 CPU time [min]: 62.434 Wall time [min]: 15.603 Iteration 33 CI energy: -112.54232693 Energy decrease: 0.00004436 ====================================================================== Iteration has converged in 33 steps. Final results: Total LR-CCSD energy [au]: -112.542326926812 Excitation energy [eV]: 17.1859 Excitation energy [cm^-1]: 138613.26 Absorption wavelength [nm]: 72.14 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 8 ... ====================================================================== Norm of residual vector: 0.48711733 Convergence: 1.00000000 CPU time [min]: 62.920 Wall time [min]: 15.725 Iteration 1 CI energy: -112.45792574 Energy decrease: 0.71596963 ====================================================================== Norm of residual vector: 0.24275842 Convergence: 0.34084291 CPU time [min]: 63.371 Wall time [min]: 15.838 Iteration 2 CI energy: -112.53016434 Energy decrease: 0.07223860 ====================================================================== Norm of residual vector: 0.18375308 Convergence: 0.29657947 CPU time [min]: 63.839 Wall time [min]: 15.951 Iteration 3 CI energy: -112.52912257 Energy decrease: 0.00104177 ====================================================================== Norm of residual vector: 0.17842553 Convergence: 0.09483058 CPU time [min]: 64.268 Wall time [min]: 16.057 Iteration 4 CI energy: -112.53057163 Energy decrease: 0.00144906 ====================================================================== Norm of residual vector: 0.17059287 Convergence: 0.00656966 CPU time [min]: 64.688 Wall time [min]: 16.163 Iteration 5 CI energy: -112.53081947 Energy decrease: 0.00024784 ====================================================================== Norm of residual vector: 0.07026872 Convergence: 0.13725561 CPU time [min]: 65.220 Wall time [min]: 16.300 Iteration 6 CI energy: -112.54386384 Energy decrease: 0.01304437 ====================================================================== Norm of residual vector: 0.08636890 Convergence: 0.19073846 CPU time [min]: 65.680 Wall time [min]: 16.415 Iteration 7 CI energy: -112.54486492 Energy decrease: 0.00100108 ====================================================================== Norm of residual vector: 0.07787938 Convergence: 0.03368722 CPU time [min]: 66.151 Wall time [min]: 16.531 Iteration 8 CI energy: -112.54411872 Energy decrease: 0.00074620 ====================================================================== Norm of residual vector: 0.06235423 Convergence: 0.03871370 CPU time [min]: 66.651 Wall time [min]: 16.658 Iteration 9 CI energy: -112.54566720 Energy decrease: 0.00154848 ====================================================================== Norm of residual vector: 0.04934839 Convergence: 0.01195292 CPU time [min]: 67.104 Wall time [min]: 16.767 Iteration 10 CI energy: -112.54581314 Energy decrease: 0.00014594 ====================================================================== Norm of residual vector: 0.02480239 Convergence: 0.02188959 CPU time [min]: 67.619 Wall time [min]: 16.898 Iteration 11 CI energy: -112.54547331 Energy decrease: 0.00033984 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04004528 Convergence: 0.01935539 CPU time [min]: 68.140 Wall time [min]: 17.041 Iteration 12 CI energy: -112.54449068 Energy decrease: 0.00098263 ====================================================================== Norm of residual vector: 0.02226428 Convergence: 0.00944273 CPU time [min]: 68.623 Wall time [min]: 17.161 Iteration 13 CI energy: -112.54548939 Energy decrease: 0.00099872 ====================================================================== Norm of residual vector: 0.02178064 Convergence: 0.01613442 CPU time [min]: 69.106 Wall time [min]: 17.274 Iteration 14 CI energy: -112.54557866 Energy decrease: 0.00008926 ====================================================================== Norm of residual vector: 0.02125573 Convergence: 0.00238875 CPU time [min]: 69.603 Wall time [min]: 17.389 Iteration 15 CI energy: -112.54553535 Energy decrease: 0.00004331 ====================================================================== Norm of residual vector: 0.02177143 Convergence: 0.00438980 CPU time [min]: 70.063 Wall time [min]: 17.511 Iteration 16 CI energy: -112.54551087 Energy decrease: 0.00002447 ====================================================================== Norm of residual vector: 0.02475245 Convergence: 0.00663412 CPU time [min]: 70.551 Wall time [min]: 17.628 Iteration 17 CI energy: -112.54549199 Energy decrease: 0.00001888 ====================================================================== Norm of residual vector: 0.02308738 Convergence: 0.02152391 CPU time [min]: 70.982 Wall time [min]: 17.737 Iteration 18 CI energy: -112.54573128 Energy decrease: 0.00023929 ====================================================================== Norm of residual vector: 0.02909312 Convergence: 0.03650631 CPU time [min]: 71.435 Wall time [min]: 17.848 Iteration 19 CI energy: -112.54640311 Energy decrease: 0.00067183 ====================================================================== Norm of residual vector: 0.01782593 Convergence: 0.02756093 CPU time [min]: 71.990 Wall time [min]: 17.992 Iteration 20 CI energy: -112.54718094 Energy decrease: 0.00077783 ====================================================================== Norm of residual vector: 0.01013783 Convergence: 0.01745083 CPU time [min]: 72.467 Wall time [min]: 18.107 Iteration 21 CI energy: -112.54735155 Energy decrease: 0.00017061 ====================================================================== Norm of residual vector: 0.00615302 Convergence: 0.00770018 CPU time [min]: 72.979 Wall time [min]: 18.225 Iteration 22 CI energy: -112.54738107 Energy decrease: 0.00002952 ====================================================================== Norm of residual vector: 0.02528597 Convergence: 0.03692859 CPU time [min]: 73.472 Wall time [min]: 18.350 Iteration 23 CI energy: -112.54747608 Energy decrease: 0.00009501 ====================================================================== Norm of residual vector: 0.00600904 Convergence: 0.00402881 CPU time [min]: 73.978 Wall time [min]: 18.465 Iteration 24 CI energy: -112.54720628 Energy decrease: 0.00026979 ====================================================================== Norm of residual vector: 0.00884953 Convergence: 0.00524644 CPU time [min]: 74.465 Wall time [min]: 18.582 Iteration 25 CI energy: -112.54707741 Energy decrease: 0.00012887 ====================================================================== Norm of residual vector: 0.00474322 Convergence: 0.00182215 CPU time [min]: 74.990 Wall time [min]: 18.711 Iteration 26 CI energy: -112.54746083 Energy decrease: 0.00038342 ====================================================================== Norm of residual vector: 0.00677415 Convergence: 0.00474244 CPU time [min]: 75.510 Wall time [min]: 18.832 Iteration 27 CI energy: -112.54236087 Energy decrease: 0.00509996 ====================================================================== Norm of residual vector: 0.00444320 Convergence: 0.00704559 CPU time [min]: 75.961 Wall time [min]: 18.944 Iteration 28 CI energy: -112.54228160 Energy decrease: 0.00007928 ====================================================================== Norm of residual vector: 0.00353378 Convergence: 0.00538720 CPU time [min]: 76.465 Wall time [min]: 19.056 Iteration 29 CI energy: -112.54227936 Energy decrease: 0.00000224 ====================================================================== Norm of residual vector: 0.00215397 Convergence: 0.00374288 CPU time [min]: 76.944 Wall time [min]: 19.172 Iteration 30 CI energy: -112.54230214 Energy decrease: 0.00002278 ====================================================================== Norm of residual vector: 0.00472811 Convergence: 0.00528213 CPU time [min]: 77.459 Wall time [min]: 19.301 Iteration 31 CI energy: -112.54233475 Energy decrease: 0.00003261 ====================================================================== Norm of residual vector: 0.00139053 Convergence: 0.00132371 CPU time [min]: 77.962 Wall time [min]: 19.413 Iteration 32 CI energy: -112.54228146 Energy decrease: 0.00005329 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.0000E+00 Convergence: 1.1565E-03 CPU time [min]: 78.448 Wall time [min]: 19.532 Iteration 33 CI energy: -112.54230634 Energy decrease: 0.00002488 ====================================================================== Iteration has converged in 33 steps. Final results: Total LR-CCSD energy [au]: -112.542306341708 Excitation energy [eV]: 17.1864 Excitation energy [cm^-1]: 138617.78 Absorption wavelength [nm]: 72.14 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 9 ... ====================================================================== Norm of residual vector: 0.49689000 Convergence: 1.00000000 CPU time [min]: 78.898 Wall time [min]: 19.640 Iteration 1 CI energy: -112.25306320 Energy decrease: 0.92083218 ====================================================================== Norm of residual vector: 0.20187996 Convergence: 0.33079559 CPU time [min]: 79.377 Wall time [min]: 19.763 Iteration 2 CI energy: -112.33980058 Energy decrease: 0.08673738 ====================================================================== Norm of residual vector: 0.16195388 Convergence: 0.27694215 CPU time [min]: 79.825 Wall time [min]: 19.880 Iteration 3 CI energy: -112.35723959 Energy decrease: 0.01743901 ====================================================================== Norm of residual vector: 0.14636481 Convergence: 0.15821359 CPU time [min]: 80.282 Wall time [min]: 19.990 Iteration 4 CI energy: -112.36086042 Energy decrease: 0.00362084 ====================================================================== Norm of residual vector: 0.09640166 Convergence: 0.16589685 CPU time [min]: 80.730 Wall time [min]: 20.099 Iteration 5 CI energy: -112.36792671 Energy decrease: 0.00706628 ====================================================================== Norm of residual vector: 0.15304894 Convergence: 0.16160696 CPU time [min]: 81.209 Wall time [min]: 20.219 Iteration 6 CI energy: -112.37644678 Energy decrease: 0.00852007 ====================================================================== Norm of residual vector: 0.56042426 Convergence: 0.51603769 CPU time [min]: 81.700 Wall time [min]: 20.337 Iteration 7 CI energy: -112.36399229 Energy decrease: 0.01245449 ====================================================================== Norm of residual vector: 0.05924572 Convergence: 0.03284497 CPU time [min]: 82.188 Wall time [min]: 20.465 Iteration 8 CI energy: -112.37424569 Energy decrease: 0.01025340 ====================================================================== Norm of residual vector: 0.09838279 Convergence: 0.13090499 CPU time [min]: 82.694 Wall time [min]: 20.588 Iteration 9 CI energy: -112.37564048 Energy decrease: 0.00139480 ====================================================================== Norm of residual vector: 0.12245879 Convergence: 0.10287802 CPU time [min]: 83.162 Wall time [min]: 20.706 Iteration 10 CI energy: -112.37075586 Energy decrease: 0.00488463 ====================================================================== Norm of residual vector: 0.06785621 Convergence: 0.05979849 CPU time [min]: 83.616 Wall time [min]: 20.825 Iteration 11 CI energy: -112.37136955 Energy decrease: 0.00061369 ====================================================================== Norm of residual vector: 0.07504161 Convergence: 0.01732739 CPU time [min]: 84.060 Wall time [min]: 20.934 Iteration 12 CI energy: -112.37157464 Energy decrease: 0.00020509 ====================================================================== Norm of residual vector: 0.15956702 Convergence: 0.05742163 CPU time [min]: 84.580 Wall time [min]: 21.062 Iteration 13 CI energy: -112.37116120 Energy decrease: 0.00041344 ====================================================================== Norm of residual vector: 0.17361455 Convergence: 0.00695809 CPU time [min]: 85.045 Wall time [min]: 21.172 Iteration 14 CI energy: -112.37123616 Energy decrease: 0.00007496 ====================================================================== Norm of residual vector: 0.11783245 Convergence: 0.10468234 CPU time [min]: 85.556 Wall time [min]: 21.290 Iteration 15 CI energy: -112.37907445 Energy decrease: 0.00783829 ====================================================================== Norm of residual vector: 0.04989721 Convergence: 0.02019456 CPU time [min]: 86.060 Wall time [min]: 21.411 Iteration 16 CI energy: -112.37007289 Energy decrease: 0.00900155 ====================================================================== Norm of residual vector: 0.02593152 Convergence: 0.03358088 CPU time [min]: 86.561 Wall time [min]: 21.537 Iteration 17 CI energy: -112.37482778 Energy decrease: 0.00475489 ====================================================================== Norm of residual vector: 0.02695639 Convergence: 0.02806701 CPU time [min]: 87.015 Wall time [min]: 21.655 Iteration 18 CI energy: -112.37557747 Energy decrease: 0.00074969 ====================================================================== Norm of residual vector: 0.03069847 Convergence: 0.04111135 CPU time [min]: 87.545 Wall time [min]: 21.780 Iteration 19 CI energy: -112.37615049 Energy decrease: 0.00057302 ====================================================================== Norm of residual vector: 0.03621041 Convergence: 0.02121047 CPU time [min]: 88.034 Wall time [min]: 21.904 Iteration 20 CI energy: -112.37638764 Energy decrease: 0.00023716 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06738012 Convergence: 0.05910231 CPU time [min]: 88.547 Wall time [min]: 22.028 Iteration 21 CI energy: -112.37699336 Energy decrease: 0.00060571 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.28075777 Convergence: 0.20973496 CPU time [min]: 89.034 Wall time [min]: 22.159 Iteration 22 CI energy: -112.36263692 Energy decrease: 0.01435643 ====================================================================== Norm of residual vector: 0.05995082 Convergence: 0.01866750 CPU time [min]: 89.568 Wall time [min]: 22.306 Iteration 23 CI energy: -112.37735170 Energy decrease: 0.01471478 ====================================================================== Norm of residual vector: 0.04197838 Convergence: 0.01247696 CPU time [min]: 90.044 Wall time [min]: 22.417 Iteration 24 CI energy: -112.37681281 Energy decrease: 0.00053889 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.16131502 Convergence: 0.09813518 CPU time [min]: 90.559 Wall time [min]: 22.536 Iteration 25 CI energy: -112.36533525 Energy decrease: 0.01147757 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02571225 Convergence: 0.01341262 CPU time [min]: 91.054 Wall time [min]: 22.656 Iteration 26 CI energy: -112.37768780 Energy decrease: 0.01235256 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.21439067 Convergence: 0.22411220 CPU time [min]: 91.526 Wall time [min]: 22.770 Iteration 27 CI energy: -112.36100314 Energy decrease: 0.01668467 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04842325 Convergence: 0.02809329 CPU time [min]: 92.062 Wall time [min]: 22.891 Iteration 28 CI energy: -112.36710687 Energy decrease: 0.00610374 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02672340 Convergence: 0.04248837 CPU time [min]: 92.529 Wall time [min]: 23.006 Iteration 29 CI energy: -112.36866162 Energy decrease: 0.00155475 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02432589 Convergence: 0.03414314 CPU time [min]: 93.031 Wall time [min]: 23.123 Iteration 30 CI energy: -112.37738229 Energy decrease: 0.00872067 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02273788 Convergence: 0.01706549 CPU time [min]: 93.563 Wall time [min]: 23.253 Iteration 31 CI energy: -112.36917837 Energy decrease: 0.00820392 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02567928 Convergence: 0.03284488 CPU time [min]: 94.093 Wall time [min]: 23.387 Iteration 32 CI energy: -112.37005802 Energy decrease: 0.00087965 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02192686 Convergence: 0.03182274 CPU time [min]: 94.588 Wall time [min]: 23.505 Iteration 33 CI energy: -112.37202897 Energy decrease: 0.00197095 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02403224 Convergence: 0.00911013 CPU time [min]: 95.062 Wall time [min]: 23.614 Iteration 34 CI energy: -112.36997043 Energy decrease: 0.00205854 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.29313570 Convergence: 0.29137766 CPU time [min]: 95.559 Wall time [min]: 23.727 Iteration 35 CI energy: -112.37567355 Energy decrease: 0.00570313 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02494210 Convergence: 0.01830381 CPU time [min]: 96.047 Wall time [min]: 23.845 Iteration 36 CI energy: -112.37044523 Energy decrease: 0.00522833 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.12290304 Convergence: 0.10867392 CPU time [min]: 96.546 Wall time [min]: 23.960 Iteration 37 CI energy: -112.37019065 Energy decrease: 0.00025457 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03536532 Convergence: 0.01722004 CPU time [min]: 97.054 Wall time [min]: 24.074 Iteration 38 CI energy: -112.37053384 Energy decrease: 0.00034319 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07202667 Convergence: 0.05073754 CPU time [min]: 97.603 Wall time [min]: 24.218 Iteration 39 CI energy: -112.37865785 Energy decrease: 0.00812401 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06402642 Convergence: 0.02709691 CPU time [min]: 98.120 Wall time [min]: 24.335 Iteration 40 CI energy: -112.37016070 Energy decrease: 0.00849715 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.21088257 Convergence: 0.01423049 CPU time [min]: 98.625 Wall time [min]: 24.448 Iteration 41 CI energy: -112.37089389 Energy decrease: 0.00073319 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.16578779 Convergence: 0.00721007 CPU time [min]: 99.135 Wall time [min]: 24.566 Iteration 42 CI energy: -112.37070433 Energy decrease: 0.00018957 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.15208328 Convergence: 0.00284114 CPU time [min]: 99.642 Wall time [min]: 24.690 Iteration 43 CI energy: -112.37064086 Energy decrease: 0.00006347 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.21267226 Convergence: 0.05586357 CPU time [min]: 100.128 Wall time [min]: 24.802 Iteration 44 CI energy: -112.37153763 Energy decrease: 0.00089677 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.20835785 Convergence: 0.04139400 CPU time [min]: 100.642 Wall time [min]: 24.925 Iteration 45 CI energy: -112.37017862 Energy decrease: 0.00135901 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.23612129 Convergence: 0.02367911 CPU time [min]: 101.196 Wall time [min]: 25.053 Iteration 46 CI energy: -112.37385624 Energy decrease: 0.00367762 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.16779033 Convergence: 0.04207026 CPU time [min]: 101.706 Wall time [min]: 25.170 Iteration 47 CI energy: -112.37257584 Energy decrease: 0.00128039 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.19550789 Convergence: 0.05015752 CPU time [min]: 102.202 Wall time [min]: 25.289 Iteration 48 CI energy: -112.37087461 Energy decrease: 0.00170123 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.22415715 Convergence: 0.01276953 CPU time [min]: 102.709 Wall time [min]: 25.415 Iteration 49 CI energy: -112.37956377 Energy decrease: 0.00868916 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.14419166 Convergence: 0.01698879 CPU time [min]: 103.264 Wall time [min]: 25.551 Iteration 50 CI energy: -112.37096568 Energy decrease: 0.00859809 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total LR-CCSD energy [au]: -112.370965680906 Excitation energy [eV]: 21.8488 Excitation energy [cm^-1]: 176222.71 Absorption wavelength [nm]: 56.75 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 10 ... ====================================================================== Norm of residual vector: 0.49689000 Convergence: 1.00000000 CPU time [min]: 103.714 Wall time [min]: 25.664 Iteration 1 CI energy: -112.25306320 Energy decrease: 0.92083218 ====================================================================== Norm of residual vector: 0.20187996 Convergence: 0.33079559 CPU time [min]: 104.196 Wall time [min]: 25.772 Iteration 2 CI energy: -112.33980058 Energy decrease: 0.08673738 ====================================================================== Norm of residual vector: 0.16195388 Convergence: 0.27694215 CPU time [min]: 104.667 Wall time [min]: 25.883 Iteration 3 CI energy: -112.35723959 Energy decrease: 0.01743901 ====================================================================== Norm of residual vector: 0.14636481 Convergence: 0.15821359 CPU time [min]: 105.107 Wall time [min]: 25.995 Iteration 4 CI energy: -112.36086042 Energy decrease: 0.00362084 ====================================================================== Norm of residual vector: 0.09640166 Convergence: 0.16589685 CPU time [min]: 105.613 Wall time [min]: 26.121 Iteration 5 CI energy: -112.36792671 Energy decrease: 0.00706628 ====================================================================== Norm of residual vector: 0.15304894 Convergence: 0.16160696 CPU time [min]: 106.057 Wall time [min]: 26.236 Iteration 6 CI energy: -112.37644678 Energy decrease: 0.00852007 ====================================================================== Norm of residual vector: 0.56042430 Convergence: 0.51603773 CPU time [min]: 106.560 Wall time [min]: 26.352 Iteration 7 CI energy: -112.36399229 Energy decrease: 0.01245448 ====================================================================== Norm of residual vector: 0.05924578 Convergence: 0.03284496 CPU time [min]: 107.027 Wall time [min]: 26.461 Iteration 8 CI energy: -112.37424569 Energy decrease: 0.01025340 ====================================================================== Norm of residual vector: 0.09839145 Convergence: 0.13091393 CPU time [min]: 107.494 Wall time [min]: 26.576 Iteration 9 CI energy: -112.37564094 Energy decrease: 0.00139525 ====================================================================== Norm of residual vector: 0.12209267 Convergence: 0.10256460 CPU time [min]: 107.996 Wall time [min]: 26.699 Iteration 10 CI energy: -112.37075471 Energy decrease: 0.00488623 ====================================================================== Norm of residual vector: 0.07152633 Convergence: 0.06102975 CPU time [min]: 108.459 Wall time [min]: 26.816 Iteration 11 CI energy: -112.37136362 Energy decrease: 0.00060891 ====================================================================== Norm of residual vector: 0.07466261 Convergence: 0.02001105 CPU time [min]: 108.895 Wall time [min]: 26.925 Iteration 12 CI energy: -112.37156625 Energy decrease: 0.00020263 ====================================================================== Norm of residual vector: 0.16148491 Convergence: 0.05847345 CPU time [min]: 109.410 Wall time [min]: 27.047 Iteration 13 CI energy: -112.37119309 Energy decrease: 0.00037316 ====================================================================== Norm of residual vector: 0.17189292 Convergence: 0.00686088 CPU time [min]: 109.851 Wall time [min]: 27.159 Iteration 14 CI energy: -112.37121288 Energy decrease: 0.00001979 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03541315 Convergence: 0.03140403 CPU time [min]: 110.330 Wall time [min]: 27.271 Iteration 15 CI energy: -112.37026573 Energy decrease: 0.00094714 ====================================================================== Norm of residual vector: 0.11809337 Convergence: 0.04628320 CPU time [min]: 110.770 Wall time [min]: 27.383 Iteration 16 CI energy: -112.37608638 Energy decrease: 0.00582065 ====================================================================== Norm of residual vector: 0.02629286 Convergence: 0.03894527 CPU time [min]: 111.271 Wall time [min]: 27.498 Iteration 17 CI energy: -112.37504648 Energy decrease: 0.00103990 ====================================================================== Norm of residual vector: 0.02706436 Convergence: 0.02817791 CPU time [min]: 111.737 Wall time [min]: 27.609 Iteration 18 CI energy: -112.37558294 Energy decrease: 0.00053646 ====================================================================== Norm of residual vector: 0.03079269 Convergence: 0.04133581 CPU time [min]: 112.232 Wall time [min]: 27.721 Iteration 19 CI energy: -112.37616597 Energy decrease: 0.00058304 ====================================================================== Norm of residual vector: 0.03574848 Convergence: 0.02073573 CPU time [min]: 112.673 Wall time [min]: 27.834 Iteration 20 CI energy: -112.37633776 Energy decrease: 0.00017179 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06562030 Convergence: 0.05882555 CPU time [min]: 113.124 Wall time [min]: 27.942 Iteration 21 CI energy: -112.37704085 Energy decrease: 0.00070309 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.27594106 Convergence: 0.19105900 CPU time [min]: 113.605 Wall time [min]: 28.057 Iteration 22 CI energy: -112.36244634 Energy decrease: 0.01459451 ====================================================================== Norm of residual vector: 0.05883943 Convergence: 0.01999830 CPU time [min]: 114.087 Wall time [min]: 28.179 Iteration 23 CI energy: -112.37730200 Energy decrease: 0.01485566 ====================================================================== Norm of residual vector: 0.04740513 Convergence: 0.00839939 CPU time [min]: 114.589 Wall time [min]: 28.301 Iteration 24 CI energy: -112.37689534 Energy decrease: 0.00040665 ====================================================================== Norm of residual vector: 0.16839300 Convergence: 0.10883996 CPU time [min]: 115.089 Wall time [min]: 28.426 Iteration 25 CI energy: -112.36518337 Energy decrease: 0.01171197 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02609925 Convergence: 0.01325354 CPU time [min]: 115.625 Wall time [min]: 28.558 Iteration 26 CI energy: -112.37770599 Energy decrease: 0.01252261 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.11950609 Convergence: 0.11126948 CPU time [min]: 116.097 Wall time [min]: 28.676 Iteration 27 CI energy: -112.36356157 Energy decrease: 0.01414442 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04858137 Convergence: 0.03044405 CPU time [min]: 116.644 Wall time [min]: 28.817 Iteration 28 CI energy: -112.36716403 Energy decrease: 0.00360246 ====================================================================== Norm of residual vector: 0.02482629 Convergence: 0.04063105 CPU time [min]: 117.125 Wall time [min]: 28.941 Iteration 29 CI energy: -112.36875603 Energy decrease: 0.00159200 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02358514 Convergence: 0.03386888 CPU time [min]: 117.657 Wall time [min]: 29.076 Iteration 30 CI energy: -112.36961707 Energy decrease: 0.00086104 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05702389 Convergence: 0.06375484 CPU time [min]: 118.187 Wall time [min]: 29.194 Iteration 31 CI energy: -112.37228632 Energy decrease: 0.00266926 ====================================================================== Norm of residual vector: 0.02911882 Convergence: 0.03009108 CPU time [min]: 118.686 Wall time [min]: 29.310 Iteration 32 CI energy: -112.36995345 Energy decrease: 0.00233287 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02598001 Convergence: 0.03920872 CPU time [min]: 119.182 Wall time [min]: 29.430 Iteration 33 CI energy: -112.37013302 Energy decrease: 0.00017957 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02546743 Convergence: 0.01420605 CPU time [min]: 119.692 Wall time [min]: 29.552 Iteration 34 CI energy: -112.37022723 Energy decrease: 0.00009421 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02702384 Convergence: 0.02583717 CPU time [min]: 120.156 Wall time [min]: 29.665 Iteration 35 CI energy: -112.37642802 Energy decrease: 0.00620080 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02775427 Convergence: 0.01380115 CPU time [min]: 120.639 Wall time [min]: 29.782 Iteration 36 CI energy: -112.37099754 Energy decrease: 0.00543049 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06340370 Convergence: 0.05729129 CPU time [min]: 121.151 Wall time [min]: 29.900 Iteration 37 CI energy: -112.36954781 Energy decrease: 0.00144973 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07955318 Convergence: 0.02940356 CPU time [min]: 121.702 Wall time [min]: 30.030 Iteration 38 CI energy: -112.37070084 Energy decrease: 0.00115303 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08123841 Convergence: 0.00365331 CPU time [min]: 122.202 Wall time [min]: 30.147 Iteration 39 CI energy: -112.37070533 Energy decrease: 0.00000449 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06870163 Convergence: 0.00345405 CPU time [min]: 122.739 Wall time [min]: 30.274 Iteration 40 CI energy: -112.37075145 Energy decrease: 0.00004612 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05475296 Convergence: 0.01023682 CPU time [min]: 123.230 Wall time [min]: 30.385 Iteration 41 CI energy: -112.37042261 Energy decrease: 0.00032884 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.13622179 Convergence: 0.09774702 CPU time [min]: 123.796 Wall time [min]: 30.514 Iteration 42 CI energy: -112.36963562 Energy decrease: 0.00078699 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04386291 Convergence: 0.01747967 CPU time [min]: 124.299 Wall time [min]: 30.629 Iteration 43 CI energy: -112.37101084 Energy decrease: 0.00137522 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10120296 Convergence: 0.02604880 CPU time [min]: 124.780 Wall time [min]: 30.746 Iteration 44 CI energy: -112.36985309 Energy decrease: 0.00115775 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08117443 Convergence: 0.00942064 CPU time [min]: 125.270 Wall time [min]: 30.862 Iteration 45 CI energy: -112.37017183 Energy decrease: 0.00031874 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08580586 Convergence: 0.00118362 CPU time [min]: 125.833 Wall time [min]: 30.989 Iteration 46 CI energy: -112.37006070 Energy decrease: 0.00011113 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.11133622 Convergence: 0.05620833 CPU time [min]: 126.334 Wall time [min]: 31.109 Iteration 47 CI energy: -112.36990806 Energy decrease: 0.00015264 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.09977922 Convergence: 0.01873079 CPU time [min]: 126.889 Wall time [min]: 31.240 Iteration 48 CI energy: -112.36980952 Energy decrease: 0.00009855 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03839580 Convergence: 0.02015602 CPU time [min]: 127.448 Wall time [min]: 31.369 Iteration 49 CI energy: -112.37004060 Energy decrease: 0.00023109 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05558558 Convergence: 0.03118585 CPU time [min]: 128.010 Wall time [min]: 31.505 Iteration 50 CI energy: -112.36982854 Energy decrease: 0.00021206 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total LR-CCSD energy [au]: -112.369828539143 Excitation energy [eV]: 21.8798 Excitation energy [cm^-1]: 176472.28 Absorption wavelength [nm]: 56.67 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 11 ... ====================================================================== Norm of residual vector: 0.54001192 Convergence: 1.00000000 CPU time [min]: 128.493 Wall time [min]: 31.630 Iteration 1 CI energy: -112.21344989 Energy decrease: 0.96044548 ====================================================================== Norm of residual vector: 0.53743091 Convergence: 0.08720160 CPU time [min]: 128.948 Wall time [min]: 31.740 Iteration 2 CI energy: -112.21486660 Energy decrease: 0.00141670 ====================================================================== Norm of residual vector: 0.34093331 Convergence: 0.35907115 CPU time [min]: 129.371 Wall time [min]: 31.845 Iteration 3 CI energy: -112.26956329 Energy decrease: 0.05469669 ====================================================================== Norm of residual vector: 0.17773272 Convergence: 0.29470166 CPU time [min]: 129.860 Wall time [min]: 31.960 Iteration 4 CI energy: -112.32504210 Energy decrease: 0.05547881 ====================================================================== Norm of residual vector: 0.18085388 Convergence: 0.02500256 CPU time [min]: 130.321 Wall time [min]: 32.071 Iteration 5 CI energy: -112.32505496 Energy decrease: 0.00001286 ====================================================================== Norm of residual vector: 0.22871275 Convergence: 0.33283356 CPU time [min]: 130.724 Wall time [min]: 32.173 Iteration 6 CI energy: -112.33555669 Energy decrease: 0.01050173 ====================================================================== Norm of residual vector: 0.18620123 Convergence: 0.22364397 CPU time [min]: 131.152 Wall time [min]: 32.280 Iteration 7 CI energy: -112.35079799 Energy decrease: 0.01524130 ====================================================================== Norm of residual vector: 0.18284835 Convergence: 0.13407647 CPU time [min]: 131.658 Wall time [min]: 32.398 Iteration 8 CI energy: -112.35299266 Energy decrease: 0.00219467 ====================================================================== Norm of residual vector: 0.12160338 Convergence: 0.15767770 CPU time [min]: 132.138 Wall time [min]: 32.524 Iteration 9 CI energy: -112.33058668 Energy decrease: 0.02240598 ====================================================================== Norm of residual vector: 0.08943576 Convergence: 0.06446900 CPU time [min]: 132.614 Wall time [min]: 32.646 Iteration 10 CI energy: -112.33224161 Energy decrease: 0.00165494 ====================================================================== Norm of residual vector: 0.33421604 Convergence: 0.24419691 CPU time [min]: 133.099 Wall time [min]: 32.769 Iteration 11 CI energy: -112.32890284 Energy decrease: 0.00333878 ====================================================================== Norm of residual vector: 0.18197925 Convergence: 0.02228048 CPU time [min]: 133.560 Wall time [min]: 32.895 Iteration 12 CI energy: -112.33072953 Energy decrease: 0.00182670 ====================================================================== Norm of residual vector: 0.11581918 Convergence: 0.14494806 CPU time [min]: 134.038 Wall time [min]: 33.012 Iteration 13 CI energy: -112.33674090 Energy decrease: 0.00601137 ====================================================================== Norm of residual vector: 0.13119701 Convergence: 0.01156394 CPU time [min]: 134.497 Wall time [min]: 33.117 Iteration 14 CI energy: -112.36363326 Energy decrease: 0.02689235 ====================================================================== Norm of residual vector: 0.26025351 Convergence: 0.13962498 CPU time [min]: 134.990 Wall time [min]: 33.236 Iteration 15 CI energy: -112.31275682 Energy decrease: 0.05087644 ====================================================================== Norm of residual vector: 0.27241150 Convergence: 0.01790607 CPU time [min]: 135.486 Wall time [min]: 33.349 Iteration 16 CI energy: -112.30630147 Energy decrease: 0.00645535 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.24173221 Convergence: 0.21410523 CPU time [min]: 135.970 Wall time [min]: 33.478 Iteration 17 CI energy: -112.31657231 Energy decrease: 0.01027084 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10680135 Convergence: 0.03513057 CPU time [min]: 136.424 Wall time [min]: 33.587 Iteration 18 CI energy: -112.33734482 Energy decrease: 0.02077252 ====================================================================== Norm of residual vector: 0.17231418 Convergence: 0.18170592 CPU time [min]: 136.898 Wall time [min]: 33.696 Iteration 19 CI energy: -112.33300074 Energy decrease: 0.00434409 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10101148 Convergence: 0.02633856 CPU time [min]: 137.390 Wall time [min]: 33.810 Iteration 20 CI energy: -112.33769821 Energy decrease: 0.00469747 ====================================================================== Norm of residual vector: 0.09564249 Convergence: 0.05778051 CPU time [min]: 137.859 Wall time [min]: 33.925 Iteration 21 CI energy: -112.33625788 Energy decrease: 0.00144032 ====================================================================== Norm of residual vector: 0.29169857 Convergence: 0.21585631 CPU time [min]: 138.313 Wall time [min]: 34.036 Iteration 22 CI energy: -112.33471652 Energy decrease: 0.00154136 ====================================================================== Norm of residual vector: 0.16250186 Convergence: 0.06147852 CPU time [min]: 138.814 Wall time [min]: 34.154 Iteration 23 CI energy: -112.33534628 Energy decrease: 0.00062975 ====================================================================== Norm of residual vector: 0.14090884 Convergence: 0.02737820 CPU time [min]: 139.314 Wall time [min]: 34.276 Iteration 24 CI energy: -112.33582088 Energy decrease: 0.00047460 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.22670308 Convergence: 0.19663120 CPU time [min]: 139.800 Wall time [min]: 34.394 Iteration 25 CI energy: -112.32149201 Energy decrease: 0.01432887 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.29139524 Convergence: 0.01566975 CPU time [min]: 140.318 Wall time [min]: 34.512 Iteration 26 CI energy: -112.31857186 Energy decrease: 0.00292016 ====================================================================== Norm of residual vector: 0.14056533 Convergence: 0.04027570 CPU time [min]: 140.790 Wall time [min]: 34.625 Iteration 27 CI energy: -112.33942796 Energy decrease: 0.02085611 ====================================================================== Norm of residual vector: 0.15677284 Convergence: 0.01327783 CPU time [min]: 141.269 Wall time [min]: 34.747 Iteration 28 CI energy: -112.33958812 Energy decrease: 0.00016015 ====================================================================== Norm of residual vector: 0.07045656 Convergence: 0.08762514 CPU time [min]: 141.746 Wall time [min]: 34.861 Iteration 29 CI energy: -112.32588497 Energy decrease: 0.01370314 ====================================================================== Norm of residual vector: 0.04971155 Convergence: 0.06373608 CPU time [min]: 142.214 Wall time [min]: 34.978 Iteration 30 CI energy: -112.32774167 Energy decrease: 0.00185670 ====================================================================== Norm of residual vector: 0.04240261 Convergence: 0.06507413 CPU time [min]: 142.721 Wall time [min]: 35.097 Iteration 31 CI energy: -112.32856362 Energy decrease: 0.00082195 ====================================================================== Norm of residual vector: 0.05779380 Convergence: 0.04596497 CPU time [min]: 143.286 Wall time [min]: 35.240 Iteration 32 CI energy: -112.32911709 Energy decrease: 0.00055347 ====================================================================== Norm of residual vector: 0.04349568 Convergence: 0.04324296 CPU time [min]: 143.799 Wall time [min]: 35.354 Iteration 33 CI energy: -112.33000509 Energy decrease: 0.00088800 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10542911 Convergence: 0.13405028 CPU time [min]: 144.332 Wall time [min]: 35.474 Iteration 34 CI energy: -112.32437835 Energy decrease: 0.00562674 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06494086 Convergence: 0.03770199 CPU time [min]: 144.842 Wall time [min]: 35.591 Iteration 35 CI energy: -112.33177630 Energy decrease: 0.00739795 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06158360 Convergence: 0.05495802 CPU time [min]: 145.422 Wall time [min]: 35.747 Iteration 36 CI energy: -112.33363924 Energy decrease: 0.00186295 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06500357 Convergence: 0.01143436 CPU time [min]: 145.943 Wall time [min]: 35.861 Iteration 37 CI energy: -112.33294489 Energy decrease: 0.00069436 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04248759 Convergence: 0.02737547 CPU time [min]: 146.467 Wall time [min]: 35.978 Iteration 38 CI energy: -112.33294839 Energy decrease: 0.00000350 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06387692 Convergence: 0.00516906 CPU time [min]: 146.941 Wall time [min]: 36.100 Iteration 39 CI energy: -112.33290562 Energy decrease: 0.00004277 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04259128 Convergence: 0.03336759 CPU time [min]: 147.425 Wall time [min]: 36.215 Iteration 40 CI energy: -112.33177655 Energy decrease: 0.00112907 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.18627936 Convergence: 0.11916919 CPU time [min]: 147.926 Wall time [min]: 36.343 Iteration 41 CI energy: -112.33399315 Energy decrease: 0.00221660 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04818730 Convergence: 0.04067320 CPU time [min]: 148.500 Wall time [min]: 36.490 Iteration 42 CI energy: -112.33236758 Energy decrease: 0.00162557 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05599510 Convergence: 0.02663190 CPU time [min]: 149.000 Wall time [min]: 36.604 Iteration 43 CI energy: -112.33176112 Energy decrease: 0.00060646 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04479448 Convergence: 0.06010434 CPU time [min]: 149.518 Wall time [min]: 36.720 Iteration 44 CI energy: -112.33366587 Energy decrease: 0.00190475 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.13564172 Convergence: 0.09067559 CPU time [min]: 150.068 Wall time [min]: 36.849 Iteration 45 CI energy: -112.32602339 Energy decrease: 0.00764247 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10931774 Convergence: 0.03593414 CPU time [min]: 150.610 Wall time [min]: 36.969 Iteration 46 CI energy: -112.33673343 Energy decrease: 0.01071003 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.12956377 Convergence: 0.02038054 CPU time [min]: 151.130 Wall time [min]: 37.086 Iteration 47 CI energy: -112.33719051 Energy decrease: 0.00045708 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07625837 Convergence: 0.01391166 CPU time [min]: 151.655 Wall time [min]: 37.209 Iteration 48 CI energy: -112.33506303 Energy decrease: 0.00212748 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02860167 Convergence: 0.02406821 CPU time [min]: 152.197 Wall time [min]: 37.329 Iteration 49 CI energy: -112.33449063 Energy decrease: 0.00057240 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04534090 Convergence: 0.03478646 CPU time [min]: 152.704 Wall time [min]: 37.456 Iteration 50 CI energy: -112.33462424 Energy decrease: 0.00013361 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total LR-CCSD energy [au]: -112.334624241600 Excitation energy [eV]: 22.8377 Excitation energy [cm^-1]: 184198.74 Absorption wavelength [nm]: 54.29 Spin multiplicity: 3 ************************ 2018-03-02 17:42:39 ************************* Normal termination of mrcc. **********************************************************************