********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: Feb 4, 2018 ************************ 2018-03-02 19:57:04 ************************* Executing minp... Reading input from MINP... Input file: mem=2GB verbosity=9 basis=aug-cc-PVTZ scftype=RHF calc=CCSD charge=0 mult=1 symm=A2 ntrip=10 core=corr scfmaxit=300 cctol=3 scftol=9 unit=bohr geom=xyz 3 H 0.000000000000 -0.000000000000 -2.783024435435 N -0.000000000000 0.000000000000 -0.907491156350 C 0.000000000000 -0.000000000000 1.292701688083 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pvtz basis_sm=none basopt=off bfbasis=none bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd ccmaxit=50 ccprog=mrcc cctol=3 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=13 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 mem=2gb molden=on mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=0 ntrip=10 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=300 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=300 scftype=rhf scftol=9 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=a2 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=bohr verbosity=9 wpairtol=0.100000000E-05 ************************ 2018-03-02 19:57:05 ************************* Executing integ... Allocation of 2048.0 Mbytes of memory... Number of atoms: 3 Charge: 0 Number of electrons: 14 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 H 0.00000000 0.00000000 -2.78302444 1.007825 1 2 N 0.00000000 0.00000000 -0.90749116 14.003074 7 3 C 0.00000000 0.00000000 1.29270169 12.000000 6 This molecule is linear. Rotational constants [cm-1]: 1.528265442298 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 H 0.00000000 0.00000000 -2.78302269 2 N 0.00000000 0.00000000 -0.90748941 3 C 0.00000000 0.00000000 1.29270344 Nuclear repulsion energy [au]: 24.293637930891 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 11 Spherical harmonic GTOs are used. 1 H aug-cc-pvtz [ 6s 3p 2d | 4s 3p 2d ] 2 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 3 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1H1s 1H2s 1H3s 1H4s 1H1pz 1H1py 1H1px 1H2pz 1H2py 1H2px 1 1H3pz 1H3py 1H3px 1H1d-2 1H1d-1 1H1d0 1H1d+1 1H1d+2 1H2d-2 1H2d-1 2 1H2d0 1H2d+1 1H2d+2 2N1s 2N2s 2N3s 2N4s 2N5s 2N1pz 2N1py 3 2N1px 2N2pz 2N2py 2N2px 2N3pz 2N3py 2N3px 2N4pz 2N4py 2N4px 4 2N1d-2 2N1d-1 2N1d0 2N1d+1 2N1d+2 2N2d-2 2N2d-1 2N2d0 2N2d+1 2N2d+2 5 2N3d-2 2N3d-1 2N3d0 2N3d+1 2N3d+2 2N1f-3 2N1f-2 2N1f-1 2N1f0 2N1f+1 6 2N1f+2 2N1f+3 2N2f-3 2N2f-2 2N2f-1 2N2f0 2N2f+1 2N2f+2 2N2f+3 3C1s 7 3C2s 3C3s 3C4s 3C5s 3C1pz 3C1py 3C1px 3C2pz 3C2py 3C2px 8 3C3pz 3C3py 3C3px 3C4pz 3C4py 3C4px 3C1d-2 3C1d-1 3C1d0 3C1d+1 9 3C1d+2 3C2d-2 3C2d-1 3C2d0 3C2d+1 3C2d+2 3C3d-2 3C3d-1 3C3d0 3C3d+1 10 3C3d+2 3C1f-3 3C1f-2 3C1f-1 3C1f0 3C1f+1 3C1f+2 3C1f+3 3C2f-3 3C2f-2 11 3C2f-1 3C2f0 3C2f+1 3C2f+2 3C2f+3 Maximum number of basis functions per shell: 15 Total number of basis functions: 115 Generating initial guess for the SCF calculation... CPU time [min]: 0.005 Wall time [min]: 0.065 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 49 B1 27 B2 27 A2 12 Calculation of overlap integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of kinetic energy integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of dipole moment integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of second moment integrals... CPU time [min]: 0.006 Wall time [min]: 0.066 Calculation of third moment integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of linear momentum integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of angular momentum integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of nuclear attraction integrals... CPU time [min]: 0.007 Wall time [min]: 0.066 Calculation of prescreening integrals... CPU time [min]: 0.028 Wall time [min]: 0.069 Calculation of the square root of the overlap matrix... CPU time [min]: 0.029 Wall time [min]: 0.070 Calculation of two-electron integrals... 2% done. 13% done. 31% done. 60% done. 100% done. CPU time [min]: 0.399 Wall time [min]: 0.131 ************************ 2018-03-02 19:57:13 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-08 tolerance in density deviation 0.100000E-09 @scfsetup: maximum number of iterations: 300 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 300 @scfsetup: diis runs in every iteration Allocation of 2048.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 8.09935919215367 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -92.5284299065806266 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.012 Wall time [min]: 0.004 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.91150646795894 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 1.54684055233245 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -92.8183453174648179 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.022 Wall time [min]: 0.005 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.66148009639564 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: 0.26593827136232 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -92.8500310599264793 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.037 Wall time [min]: 0.008 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.06136278955279 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: 0.00545246798254 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -92.8933914526114108 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.053 Wall time [min]: 0.011 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.01457853695315 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: 0.00080019045605 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -92.8939176886045317 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.070 Wall time [min]: 0.013 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00286826799248 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: 0.00003466723801 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -92.8939756342878269 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.082 Wall time [min]: 0.015 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00056280133781 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: 0.00000078165765 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -92.8939778630243040 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.092 Wall time [min]: 0.017 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00009404942591 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: 0.00000003063442 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -92.8939779175860849 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.101 Wall time [min]: 0.019 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00001599692017 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: 0.00000000103448 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -92.8939779194356845 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.111 Wall time [min]: 0.020 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00000210162572 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: 0.00000000001797 ALPHA OCC: 5 1 1 0 BETA OCC: 5 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -92.8939779195038398 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 5 1 1 0 FINAL BETA OCC: 5 1 1 0 ***FINAL HARTREE-FOCK ENERGY: -92.8939779195038398 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A1 -15.605496 -15.605496 2 A1 -11.295969 -11.295969 3 A1 -1.269040 -1.269040 4 A1 -0.878530 -0.878530 5 B1 -0.523134 -0.523134 6 B2 -0.523134 -0.523134 7 A1 -0.491196 -0.491196 8 A1 0.022776 0.022776 9 B2 0.088050 0.088050 10 B1 0.088050 0.088050 11 A1 0.092136 0.092136 12 A1 0.120695 0.120695 13 B2 0.129182 0.129182 14 B1 0.129182 0.129182 15 A1 0.129959 0.129959 16 B2 0.194670 0.194670 17 B1 0.194670 0.194670 18 A1 0.249250 0.249250 19 A1 0.301069 0.301069 20 B1 0.313395 0.313395 21 B2 0.313395 0.313395 22 A1 0.313730 0.313730 23 A2 0.313730 0.313730 24 A1 0.384068 0.384068 25 A1 0.426291 0.426291 26 B1 0.436157 0.436157 27 B2 0.436157 0.436157 28 B1 0.489718 0.489718 29 B2 0.489718 0.489718 30 A1 0.502234 0.502234 31 A1 0.530793 0.530793 32 A2 0.530793 0.530793 33 A1 0.576043 0.576043 34 A1 0.726472 0.726472 35 B1 0.761656 0.761656 36 B2 0.761656 0.761656 37 A1 0.931625 0.931625 38 A2 0.931625 0.931625 39 B1 0.945227 0.945227 40 B2 0.945227 0.945227 41 A1 0.969495 0.969495 42 A1 0.991146 0.991146 43 B1 1.030418 1.030418 44 B2 1.030418 1.030418 45 A1 1.092072 1.092072 46 A2 1.092072 1.092072 47 B1 1.104794 1.104794 48 B2 1.104794 1.104794 49 A1 1.131642 1.131642 50 A1 1.238380 1.238380 51 B1 1.267011 1.267011 52 B2 1.267011 1.267011 53 A1 1.300260 1.300260 54 A2 1.300260 1.300260 55 B2 1.329132 1.329132 56 B1 1.329132 1.329132 57 A1 1.356993 1.356993 58 A1 1.522043 1.522043 59 B1 1.617417 1.617417 60 B2 1.617417 1.617417 61 A2 1.752409 1.752409 62 A1 1.752409 1.752409 63 B1 1.753862 1.753862 64 B2 1.753862 1.753862 65 A1 2.053176 2.053176 66 B1 2.171905 2.171905 67 B2 2.171905 2.171905 68 A1 2.177429 2.177429 69 A2 2.177429 2.177429 70 A1 2.204564 2.204564 71 B1 2.340745 2.340745 72 B2 2.340745 2.340745 73 A1 2.482537 2.482537 74 B1 2.860440 2.860440 75 B2 2.860440 2.860440 76 A1 2.878323 2.878323 77 A1 3.390074 3.390074 78 A1 3.443720 3.443720 79 A2 3.443720 3.443720 80 B1 3.469691 3.469691 81 B2 3.469691 3.469691 82 B1 3.655463 3.655463 83 B2 3.655463 3.655463 84 A2 3.749741 3.749741 85 A1 3.749741 3.749741 86 A1 3.767339 3.767339 87 B2 3.823992 3.823992 88 B1 3.823992 3.823992 89 A1 3.875617 3.875617 90 A2 4.128883 4.128883 91 A1 4.128883 4.128883 92 A1 4.129183 4.129183 93 B1 4.266573 4.266573 94 B2 4.266573 4.266573 95 B2 4.745735 4.745735 96 B1 4.745735 4.745735 97 B1 4.931289 4.931289 98 B2 4.931289 4.931289 99 A1 4.965987 4.965987 100 B2 5.008870 5.008870 101 B1 5.008870 5.008870 102 A1 5.182960 5.182960 103 A2 5.182960 5.182960 104 A1 5.240095 5.240095 105 A1 5.426634 5.426634 106 A2 5.426634 5.426634 107 A1 5.773746 5.773746 108 B2 5.816433 5.816433 109 B1 5.816433 5.816433 110 A1 6.798244 6.798244 111 B2 6.847515 6.847515 112 B1 6.847515 6.847515 113 A1 8.309329 8.309329 114 A1 13.041272 13.041272 115 A1 17.438864 17.438864 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-03-02 19:57:14 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri Mar 2 19:57:14 EST 2018 Allocated memory: 2048 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 115 1 100 % second part 100 % integral transformation is completed! CPU and WC time 63.20 16.49 AOs -> MOs Integrals are written to fort.55 Fri Mar 2 19:58:14 EST 2018 ovirt terminated normally ************************ 2018-03-02 19:58:14 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 4.1360E+09 Probable CPU time per iteration step (hours): 0.04 Required memory (Mbytes): 17942.4 Number of intermediates: 84 Number of intermediates to be stored: 36 Length of intermediate file (Mbytes): 745.6 ************************ 2018-03-02 19:58:14 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of1024.0 Mbytes of memory... Number of spinorbitals: 230 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 4 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 224 Number of 2 -fold excitations: 186644 Total number of configurations: 186868 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 544 Number of 2 -fold excitations: 220488 Total number of configurations: 221033 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 574.3 ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 368.1633 1421.7140 Integer: 1.1616 Total: 369.3249 1422.8756 ************************ 2018-03-02 19:58:16 ************************* Executing mrcc... ********************************************************************** LR-CCSD calculation OpenMP parallel version is running. Number of CPUs: 6 Allocation of 1421.7 Mbytes of memory... Number of spinorbitals: 230 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 4 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 544 Number of 2-fold excitations: 220488 Total number of determinants: 221033 Number of excitations for irrep 4: Number of 0-fold excitations: 0 Number of 1-fold excitations: 224 Number of 2-fold excitations: 186644 Total number of determinants: 186868 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 574.3 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -92.893977919505 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.62667098 CPU time [min]: 1.411 Wall time [min]: 0.726 Iteration 1 CC energy: -93.26303245 Energy decrease: 0.36905453 ====================================================================== Norm of residual vector: 0.21336400 CPU time [min]: 2.545 Wall time [min]: 1.278 Iteration 2 CC energy: -93.25939617 Energy decrease: 0.00363628 ====================================================================== Norm of residual vector: 0.06029999 CPU time [min]: 3.690 Wall time [min]: 1.820 Iteration 3 CC energy: -93.27035230 Energy decrease: 0.01095613 ====================================================================== Norm of residual vector: 0.01767755 CPU time [min]: 4.752 Wall time [min]: 2.324 Iteration 4 CC energy: -93.27226056 Energy decrease: 0.00190826 ====================================================================== Norm of residual vector: 0.00650949 CPU time [min]: 5.787 Wall time [min]: 2.788 Iteration 5 CC energy: -93.27203734 Energy decrease: 0.00022322 ====================================================================== Norm of residual vector: 0.00186979 CPU time [min]: 6.802 Wall time [min]: 3.246 Iteration 6 CC energy: -93.27205423 Energy decrease: 0.00001689 ====================================================================== Norm of residual vector: 0.00051693 CPU time [min]: 7.834 Wall time [min]: 3.684 Iteration 7 CC energy: -93.27205199 Energy decrease: 0.00000223 ====================================================================== Iteration has converged in 7 steps. Final results: Total CCSD energy [au]: -93.272051994129 Total MP2 energy [au]: -93.263032446980 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.50031221 Convergence: 1.00000000 CPU time [min]: 8.565 Wall time [min]: 4.047 Iteration 1 CI energy: -92.75267496 Energy decrease: 0.51937704 ====================================================================== Norm of residual vector: 0.37438865 Convergence: 0.27869928 CPU time [min]: 9.316 Wall time [min]: 4.288 Iteration 2 CI energy: -92.76790325 Energy decrease: 0.01522829 ====================================================================== Norm of residual vector: 0.37606729 Convergence: 0.56483581 CPU time [min]: 10.052 Wall time [min]: 4.632 Iteration 3 CI energy: -92.90447751 Energy decrease: 0.13657426 ====================================================================== Norm of residual vector: 0.15597878 Convergence: 0.28738274 CPU time [min]: 10.773 Wall time [min]: 4.885 Iteration 4 CI energy: -92.95576684 Energy decrease: 0.05128933 ====================================================================== Norm of residual vector: 0.06599073 Convergence: 0.10219553 CPU time [min]: 11.566 Wall time [min]: 5.234 Iteration 5 CI energy: -92.96451437 Energy decrease: 0.00874753 ====================================================================== Norm of residual vector: 0.03788736 Convergence: 0.05886397 CPU time [min]: 12.333 Wall time [min]: 5.472 Iteration 6 CI energy: -92.96706470 Energy decrease: 0.00255033 ====================================================================== Norm of residual vector: 0.03941554 Convergence: 0.07015062 CPU time [min]: 13.147 Wall time [min]: 5.843 Iteration 7 CI energy: -92.96819058 Energy decrease: 0.00112588 ====================================================================== Norm of residual vector: 0.05074895 Convergence: 0.08000604 CPU time [min]: 13.932 Wall time [min]: 6.101 Iteration 8 CI energy: -92.97045826 Energy decrease: 0.00226769 ====================================================================== Norm of residual vector: 0.25932164 Convergence: 0.03730166 CPU time [min]: 14.690 Wall time [min]: 6.342 Iteration 9 CI energy: -92.72225306 Energy decrease: 0.24820520 ====================================================================== Norm of residual vector: 0.03395720 Convergence: 0.00363738 CPU time [min]: 15.437 Wall time [min]: 6.592 Iteration 10 CI energy: -92.97290921 Energy decrease: 0.25065614 ====================================================================== Norm of residual vector: 0.10444598 Convergence: 0.03603951 CPU time [min]: 16.175 Wall time [min]: 6.833 Iteration 11 CI energy: -92.75847441 Energy decrease: 0.21443479 ====================================================================== Norm of residual vector: 0.05127231 Convergence: 0.11002936 CPU time [min]: 16.952 Wall time [min]: 7.156 Iteration 12 CI energy: -92.76499702 Energy decrease: 0.00652260 ====================================================================== Norm of residual vector: 0.01708236 Convergence: 0.00921180 CPU time [min]: 17.756 Wall time [min]: 7.423 Iteration 13 CI energy: -92.97362192 Energy decrease: 0.20862490 ====================================================================== Norm of residual vector: 0.04962136 Convergence: 0.00592638 CPU time [min]: 18.572 Wall time [min]: 7.729 Iteration 14 CI energy: -92.76667176 Energy decrease: 0.20695015 ====================================================================== Norm of residual vector: 0.04228770 Convergence: 0.01407911 CPU time [min]: 19.319 Wall time [min]: 7.967 Iteration 15 CI energy: -92.76667119 Energy decrease: 0.00000057 ====================================================================== Norm of residual vector: 0.00629190 Convergence: 0.00176458 CPU time [min]: 20.092 Wall time [min]: 8.213 Iteration 16 CI energy: -92.97377325 Energy decrease: 0.20710205 ====================================================================== Norm of residual vector: 0.00206045 Convergence: 0.00380626 CPU time [min]: 20.916 Wall time [min]: 8.538 Iteration 17 CI energy: -92.97379654 Energy decrease: 0.00002329 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.2277E-03 CPU time [min]: 21.701 Wall time [min]: 8.789 Iteration 18 CI energy: -92.97379262 Energy decrease: 0.00000392 ====================================================================== Iteration has converged in 18 steps. Final results: Total LR-CCSD energy [au]: -92.973792622792 Excitation energy [eV]: 8.1161 Excitation energy [cm^-1]: 65460.37 Absorption wavelength [nm]: 152.76 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 3 ... ====================================================================== Norm of residual vector: 0.50031221 Convergence: 1.00000000 CPU time [min]: 22.438 Wall time [min]: 9.114 Iteration 1 CI energy: -92.75267496 Energy decrease: 0.51937704 ====================================================================== Norm of residual vector: 0.37438865 Convergence: 0.27869928 CPU time [min]: 23.190 Wall time [min]: 9.389 Iteration 2 CI energy: -92.76790325 Energy decrease: 0.01522829 ====================================================================== Norm of residual vector: 0.37606729 Convergence: 0.56483581 CPU time [min]: 24.050 Wall time [min]: 9.731 Iteration 3 CI energy: -92.90447751 Energy decrease: 0.13657426 ====================================================================== Norm of residual vector: 0.15597878 Convergence: 0.28738274 CPU time [min]: 24.828 Wall time [min]: 10.007 Iteration 4 CI energy: -92.95576684 Energy decrease: 0.05128933 ====================================================================== Norm of residual vector: 0.06599073 Convergence: 0.10219553 CPU time [min]: 25.679 Wall time [min]: 10.353 Iteration 5 CI energy: -92.96451437 Energy decrease: 0.00874753 ====================================================================== Norm of residual vector: 0.03788736 Convergence: 0.05886397 CPU time [min]: 26.468 Wall time [min]: 10.628 Iteration 6 CI energy: -92.96706470 Energy decrease: 0.00255033 ====================================================================== Norm of residual vector: 0.03941554 Convergence: 0.07015062 CPU time [min]: 27.245 Wall time [min]: 10.889 Iteration 7 CI energy: -92.96819058 Energy decrease: 0.00112588 ====================================================================== Norm of residual vector: 0.05074895 Convergence: 0.08000604 CPU time [min]: 28.107 Wall time [min]: 11.206 Iteration 8 CI energy: -92.97045826 Energy decrease: 0.00226769 ====================================================================== Norm of residual vector: 0.25932164 Convergence: 0.03730166 CPU time [min]: 28.851 Wall time [min]: 11.443 Iteration 9 CI energy: -92.72225306 Energy decrease: 0.24820520 ====================================================================== Norm of residual vector: 0.03395720 Convergence: 0.00363738 CPU time [min]: 29.609 Wall time [min]: 11.803 Iteration 10 CI energy: -92.97290921 Energy decrease: 0.25065614 ====================================================================== Norm of residual vector: 0.10444598 Convergence: 0.03603951 CPU time [min]: 30.368 Wall time [min]: 12.051 Iteration 11 CI energy: -92.75847441 Energy decrease: 0.21443479 ====================================================================== Norm of residual vector: 0.05127231 Convergence: 0.11002936 CPU time [min]: 31.187 Wall time [min]: 12.366 Iteration 12 CI energy: -92.76499702 Energy decrease: 0.00652261 ====================================================================== Norm of residual vector: 0.01708236 Convergence: 0.00921180 CPU time [min]: 31.962 Wall time [min]: 12.617 Iteration 13 CI energy: -92.97362192 Energy decrease: 0.20862490 ====================================================================== Norm of residual vector: 0.04962134 Convergence: 0.00592638 CPU time [min]: 32.683 Wall time [min]: 12.853 Iteration 14 CI energy: -92.76667172 Energy decrease: 0.20695020 ====================================================================== Norm of residual vector: 0.04228768 Convergence: 0.01407919 CPU time [min]: 33.532 Wall time [min]: 13.248 Iteration 15 CI energy: -92.76667128 Energy decrease: 0.00000044 ====================================================================== Norm of residual vector: 0.00629192 Convergence: 0.00176467 CPU time [min]: 34.364 Wall time [min]: 13.527 Iteration 16 CI energy: -92.97377323 Energy decrease: 0.20710195 ====================================================================== Norm of residual vector: 0.00206046 Convergence: 0.00380631 CPU time [min]: 35.152 Wall time [min]: 13.851 Iteration 17 CI energy: -92.97379650 Energy decrease: 0.00002327 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.2277E-03 CPU time [min]: 35.965 Wall time [min]: 14.120 Iteration 18 CI energy: -92.97379250 Energy decrease: 0.00000400 ====================================================================== Iteration has converged in 18 steps. Final results: Total LR-CCSD energy [au]: -92.973792496123 Excitation energy [eV]: 8.1161 Excitation energy [cm^-1]: 65460.40 Absorption wavelength [nm]: 152.76 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 4 ... ====================================================================== Norm of residual vector: 0.40620210 Convergence: 1.00000000 CPU time [min]: 36.661 Wall time [min]: 14.365 Iteration 1 CI energy: -92.74192305 Energy decrease: 0.53012895 ====================================================================== Norm of residual vector: 0.22112524 Convergence: 0.29872611 CPU time [min]: 37.377 Wall time [min]: 14.649 Iteration 2 CI energy: -92.78071373 Energy decrease: 0.03879068 ====================================================================== Norm of residual vector: 0.29952765 Convergence: 0.56703988 CPU time [min]: 38.086 Wall time [min]: 14.885 Iteration 3 CI energy: -92.85363762 Energy decrease: 0.07292390 ====================================================================== Norm of residual vector: 0.29892858 Convergence: 0.30936662 CPU time [min]: 38.885 Wall time [min]: 15.291 Iteration 4 CI energy: -92.87444302 Energy decrease: 0.02080539 ====================================================================== Norm of residual vector: 0.30966178 Convergence: 0.37523213 CPU time [min]: 39.640 Wall time [min]: 15.541 Iteration 5 CI energy: -92.75317282 Energy decrease: 0.12127020 ====================================================================== Norm of residual vector: 0.22543911 Convergence: 0.30142046 CPU time [min]: 40.409 Wall time [min]: 15.877 Iteration 6 CI energy: -92.80000899 Energy decrease: 0.04683617 ====================================================================== Norm of residual vector: 0.28251419 Convergence: 0.24797064 CPU time [min]: 41.179 Wall time [min]: 16.121 Iteration 7 CI energy: -92.77144950 Energy decrease: 0.02855949 ====================================================================== Norm of residual vector: 0.31240876 Convergence: 0.05758507 CPU time [min]: 41.903 Wall time [min]: 16.361 Iteration 8 CI energy: -92.77205068 Energy decrease: 0.00060118 ====================================================================== Norm of residual vector: 0.17053838 Convergence: 0.21034388 CPU time [min]: 42.649 Wall time [min]: 16.697 Iteration 9 CI energy: -92.81752447 Energy decrease: 0.04547379 ====================================================================== Norm of residual vector: 0.16184062 Convergence: 0.08089264 CPU time [min]: 43.427 Wall time [min]: 16.953 Iteration 10 CI energy: -92.81879366 Energy decrease: 0.00126919 ====================================================================== Norm of residual vector: 0.16176721 Convergence: 0.00690336 CPU time [min]: 44.314 Wall time [min]: 17.328 Iteration 11 CI energy: -92.81881881 Energy decrease: 0.00002515 ====================================================================== Norm of residual vector: 0.09670735 Convergence: 0.09117021 CPU time [min]: 45.091 Wall time [min]: 17.571 Iteration 12 CI energy: -92.82770076 Energy decrease: 0.00888195 ====================================================================== Norm of residual vector: 0.08585157 Convergence: 0.04202974 CPU time [min]: 45.919 Wall time [min]: 17.901 Iteration 13 CI energy: -92.82952242 Energy decrease: 0.00182166 ====================================================================== Norm of residual vector: 0.04981456 Convergence: 0.06429389 CPU time [min]: 46.721 Wall time [min]: 18.171 Iteration 14 CI energy: -92.83483247 Energy decrease: 0.00531005 ====================================================================== Norm of residual vector: 0.04300004 Convergence: 0.01122542 CPU time [min]: 47.474 Wall time [min]: 18.414 Iteration 15 CI energy: -92.83278938 Energy decrease: 0.00204309 ====================================================================== Norm of residual vector: 0.04275940 Convergence: 0.01000736 CPU time [min]: 48.256 Wall time [min]: 18.719 Iteration 16 CI energy: -92.83035064 Energy decrease: 0.00243874 ====================================================================== Norm of residual vector: 0.03740083 Convergence: 0.03471977 CPU time [min]: 49.080 Wall time [min]: 19.005 Iteration 17 CI energy: -92.83337725 Energy decrease: 0.00302661 ====================================================================== Norm of residual vector: 0.04059796 Convergence: 0.01016723 CPU time [min]: 49.836 Wall time [min]: 19.315 Iteration 18 CI energy: -92.83303476 Energy decrease: 0.00034249 ====================================================================== Norm of residual vector: 0.04175806 Convergence: 0.03169684 CPU time [min]: 50.621 Wall time [min]: 19.568 Iteration 19 CI energy: -92.83389597 Energy decrease: 0.00086121 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04578750 Convergence: 0.03912665 CPU time [min]: 51.406 Wall time [min]: 19.842 Iteration 20 CI energy: -92.83445284 Energy decrease: 0.00055687 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04340140 Convergence: 0.01305964 CPU time [min]: 52.170 Wall time [min]: 20.083 Iteration 21 CI energy: -92.83457916 Energy decrease: 0.00012632 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04259254 Convergence: 0.01117266 CPU time [min]: 52.936 Wall time [min]: 20.328 Iteration 22 CI energy: -92.83471825 Energy decrease: 0.00013909 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03357722 Convergence: 0.03080356 CPU time [min]: 53.725 Wall time [min]: 20.633 Iteration 23 CI energy: -92.83539586 Energy decrease: 0.00067761 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01390043 Convergence: 0.00668432 CPU time [min]: 54.504 Wall time [min]: 20.874 Iteration 24 CI energy: -92.83221878 Energy decrease: 0.00317708 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05984856 Convergence: 0.09073445 CPU time [min]: 55.331 Wall time [min]: 21.177 Iteration 25 CI energy: -92.76465183 Energy decrease: 0.06756695 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01274016 Convergence: 0.00894778 CPU time [min]: 56.156 Wall time [min]: 21.440 Iteration 26 CI energy: -92.83634104 Energy decrease: 0.07168921 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05818299 Convergence: 0.05547637 CPU time [min]: 56.953 Wall time [min]: 21.703 Iteration 27 CI energy: -92.83090836 Energy decrease: 0.00543268 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03527867 Convergence: 0.01170590 CPU time [min]: 57.802 Wall time [min]: 22.030 Iteration 28 CI energy: -92.76560004 Energy decrease: 0.06530832 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05873891 Convergence: 0.00795111 CPU time [min]: 58.609 Wall time [min]: 22.282 Iteration 29 CI energy: -92.96348022 Energy decrease: 0.19788018 ====================================================================== Norm of residual vector: 0.00842445 Convergence: 0.00792261 CPU time [min]: 59.516 Wall time [min]: 22.640 Iteration 30 CI energy: -92.83624220 Energy decrease: 0.12723802 ====================================================================== Norm of residual vector: 0.00856562 Convergence: 0.00115681 CPU time [min]: 60.385 Wall time [min]: 22.937 Iteration 31 CI energy: -92.83623925 Energy decrease: 0.00000294 ====================================================================== Norm of residual vector: 0.00449195 Convergence: 0.00456161 CPU time [min]: 61.307 Wall time [min]: 23.307 Iteration 32 CI energy: -92.83633242 Energy decrease: 0.00009316 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00203306 Convergence: 0.00358998 CPU time [min]: 62.130 Wall time [min]: 23.565 Iteration 33 CI energy: -92.83636940 Energy decrease: 0.00003699 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.0000E+00 Convergence: 1.8507E-03 CPU time [min]: 63.065 Wall time [min]: 23.957 Iteration 34 CI energy: -92.83637387 Energy decrease: 0.00000447 ====================================================================== Iteration has converged in 34 steps. Final results: Total LR-CCSD energy [au]: -92.836373868871 Excitation energy [eV]: 11.8554 Excitation energy [cm^-1]: 95620.30 Absorption wavelength [nm]: 104.58 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 5 ... ====================================================================== Norm of residual vector: 0.40620210 Convergence: 1.00000000 CPU time [min]: 63.779 Wall time [min]: 24.212 Iteration 1 CI energy: -92.74192305 Energy decrease: 0.53012895 ====================================================================== Norm of residual vector: 0.22112524 Convergence: 0.29872611 CPU time [min]: 64.485 Wall time [min]: 24.446 Iteration 2 CI energy: -92.78071373 Energy decrease: 0.03879068 ====================================================================== Norm of residual vector: 0.29952765 Convergence: 0.56703988 CPU time [min]: 65.224 Wall time [min]: 24.728 Iteration 3 CI energy: -92.85363762 Energy decrease: 0.07292390 ====================================================================== Norm of residual vector: 0.29892858 Convergence: 0.30936662 CPU time [min]: 65.968 Wall time [min]: 24.972 Iteration 4 CI energy: -92.87444302 Energy decrease: 0.02080539 ====================================================================== Norm of residual vector: 0.30966178 Convergence: 0.37523213 CPU time [min]: 66.697 Wall time [min]: 25.321 Iteration 5 CI energy: -92.75317282 Energy decrease: 0.12127020 ====================================================================== Norm of residual vector: 0.22543911 Convergence: 0.30142046 CPU time [min]: 67.486 Wall time [min]: 25.590 Iteration 6 CI energy: -92.80000899 Energy decrease: 0.04683617 ====================================================================== Norm of residual vector: 0.28251419 Convergence: 0.24797064 CPU time [min]: 68.233 Wall time [min]: 25.935 Iteration 7 CI energy: -92.77144950 Energy decrease: 0.02855949 ====================================================================== Norm of residual vector: 0.31240876 Convergence: 0.05758507 CPU time [min]: 68.984 Wall time [min]: 26.190 Iteration 8 CI energy: -92.77205068 Energy decrease: 0.00060118 ====================================================================== Norm of residual vector: 0.17053838 Convergence: 0.21034390 CPU time [min]: 69.793 Wall time [min]: 26.454 Iteration 9 CI energy: -92.81752447 Energy decrease: 0.04547379 ====================================================================== Norm of residual vector: 0.16184064 Convergence: 0.08089262 CPU time [min]: 70.581 Wall time [min]: 26.765 Iteration 10 CI energy: -92.81879365 Energy decrease: 0.00126919 ====================================================================== Norm of residual vector: 0.16176723 Convergence: 0.00690343 CPU time [min]: 71.345 Wall time [min]: 27.016 Iteration 11 CI energy: -92.81881881 Energy decrease: 0.00002516 ====================================================================== Norm of residual vector: 0.09670936 Convergence: 0.09117082 CPU time [min]: 72.119 Wall time [min]: 27.363 Iteration 12 CI energy: -92.82770245 Energy decrease: 0.00888364 ====================================================================== Norm of residual vector: 0.08578995 Convergence: 0.04207374 CPU time [min]: 72.869 Wall time [min]: 27.603 Iteration 13 CI energy: -92.82949561 Energy decrease: 0.00179316 ====================================================================== Norm of residual vector: 0.04694472 Convergence: 0.06030052 CPU time [min]: 73.581 Wall time [min]: 27.888 Iteration 14 CI energy: -92.83470461 Energy decrease: 0.00520900 ====================================================================== Norm of residual vector: 0.04536278 Convergence: 0.01381294 CPU time [min]: 74.354 Wall time [min]: 28.133 Iteration 15 CI energy: -92.83285068 Energy decrease: 0.00185393 ====================================================================== Norm of residual vector: 0.03773459 Convergence: 0.01939789 CPU time [min]: 75.096 Wall time [min]: 28.377 Iteration 16 CI energy: -92.82812984 Energy decrease: 0.00472084 ====================================================================== Norm of residual vector: 0.03679315 Convergence: 0.03421469 CPU time [min]: 75.849 Wall time [min]: 28.697 Iteration 17 CI energy: -92.83322585 Energy decrease: 0.00509601 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05594449 Convergence: 0.04546166 CPU time [min]: 76.658 Wall time [min]: 28.951 Iteration 18 CI energy: -92.83194320 Energy decrease: 0.00128265 ====================================================================== Norm of residual vector: 0.04179568 Convergence: 0.02682158 CPU time [min]: 77.405 Wall time [min]: 29.251 Iteration 19 CI energy: -92.83373472 Energy decrease: 0.00179151 ====================================================================== Norm of residual vector: 0.04600226 Convergence: 0.04100340 CPU time [min]: 78.163 Wall time [min]: 29.531 Iteration 20 CI energy: -92.83430764 Energy decrease: 0.00057293 ====================================================================== Norm of residual vector: 0.04298868 Convergence: 0.01480384 CPU time [min]: 78.930 Wall time [min]: 29.786 Iteration 21 CI energy: -92.83445942 Energy decrease: 0.00015178 ====================================================================== Norm of residual vector: 0.04247245 Convergence: 0.00998122 CPU time [min]: 79.744 Wall time [min]: 30.167 Iteration 22 CI energy: -92.83458637 Energy decrease: 0.00012695 ====================================================================== Norm of residual vector: 0.07111261 Convergence: 0.03983286 CPU time [min]: 80.616 Wall time [min]: 30.482 Iteration 23 CI energy: -92.76027118 Energy decrease: 0.07431519 ====================================================================== Norm of residual vector: 0.02984687 Convergence: 0.00896820 CPU time [min]: 81.404 Wall time [min]: 30.750 Iteration 24 CI energy: -92.83544873 Energy decrease: 0.07517755 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 3.687115623502500E-003 Norm of residual vector: 0.05376080 Convergence: 0.03231613 CPU time [min]: 82.161 Wall time [min]: 30.987 Iteration 25 CI energy: -92.76061313 Energy decrease: 0.07483560 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 2.859517756959910E-003 Norm of residual vector: 0.05802893 Convergence: 0.03809285 CPU time [min]: 82.994 Wall time [min]: 31.380 Iteration 26 CI energy: -92.76123440 Energy decrease: 0.00062127 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 3.446634933596749E-003 Norm of residual vector: 0.08930265 Convergence: 0.04439902 CPU time [min]: 83.758 Wall time [min]: 31.623 Iteration 27 CI energy: -92.76207192 Energy decrease: 0.00083752 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 2.998879947794103E-003 Norm of residual vector: 0.04114779 Convergence: 0.02760050 CPU time [min]: 84.539 Wall time [min]: 31.986 Iteration 28 CI energy: -92.76316645 Energy decrease: 0.00109453 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08944950 Convergence: 0.02259803 CPU time [min]: 85.322 Wall time [min]: 32.251 Iteration 29 CI energy: -92.96198078 Energy decrease: 0.19881434 ====================================================================== Norm of residual vector: 0.04475129 Convergence: 0.04084977 CPU time [min]: 86.234 Wall time [min]: 32.577 Iteration 30 CI energy: -92.76662463 Energy decrease: 0.19535615 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01177006 Convergence: 0.01055927 CPU time [min]: 87.043 Wall time [min]: 32.832 Iteration 31 CI energy: -92.83637288 Energy decrease: 0.06974825 ====================================================================== Norm of residual vector: 0.01114594 Convergence: 0.00152478 CPU time [min]: 87.930 Wall time [min]: 33.192 Iteration 32 CI energy: -92.83634989 Energy decrease: 0.00002298 ====================================================================== Norm of residual vector: 0.00464476 Convergence: 0.00816923 CPU time [min]: 88.783 Wall time [min]: 33.493 Iteration 33 CI energy: -92.83632333 Energy decrease: 0.00002656 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00207249 Convergence: 0.00359965 CPU time [min]: 89.659 Wall time [min]: 33.784 Iteration 34 CI energy: -92.83637658 Energy decrease: 0.00005324 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00126560 Convergence: 0.00202696 CPU time [min]: 90.470 Wall time [min]: 34.055 Iteration 35 CI energy: -92.83637112 Energy decrease: 0.00000546 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00151991 Convergence: 0.00135286 CPU time [min]: 91.290 Wall time [min]: 34.321 Iteration 36 CI energy: -92.83636286 Energy decrease: 0.00000826 ====================================================================== Norm of residual vector: 0.00048313 Convergence: 0.00091276 CPU time [min]: 92.144 Wall time [min]: 34.682 Iteration 37 CI energy: -92.83633535 Energy decrease: 0.00002750 ====================================================================== Iteration has converged in 37 steps. Final results: Total LR-CCSD energy [au]: -92.836335352691 Excitation energy [eV]: 11.8565 Excitation energy [cm^-1]: 95628.76 Absorption wavelength [nm]: 104.57 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 6 ... ====================================================================== Norm of residual vector: 0.38781036 Convergence: 1.00000000 CPU time [min]: 93.010 Wall time [min]: 34.995 Iteration 1 CI energy: -92.73769596 Energy decrease: 0.53435604 ====================================================================== Norm of residual vector: 0.20663981 Convergence: 0.30596129 CPU time [min]: 93.856 Wall time [min]: 35.307 Iteration 2 CI energy: -92.77790276 Energy decrease: 0.04020681 ====================================================================== Norm of residual vector: 0.31719543 Convergence: 0.60031463 CPU time [min]: 94.597 Wall time [min]: 35.571 Iteration 3 CI energy: -92.82851266 Energy decrease: 0.05060990 ====================================================================== Norm of residual vector: 0.28652782 Convergence: 0.47516870 CPU time [min]: 95.384 Wall time [min]: 35.917 Iteration 4 CI energy: -92.78111123 Energy decrease: 0.04740143 ====================================================================== Norm of residual vector: 0.16865815 Convergence: 0.18569244 CPU time [min]: 96.138 Wall time [min]: 36.165 Iteration 5 CI energy: -92.81959082 Energy decrease: 0.03847959 ====================================================================== Norm of residual vector: 0.15218288 Convergence: 0.10843681 CPU time [min]: 96.874 Wall time [min]: 36.456 Iteration 6 CI energy: -92.82096151 Energy decrease: 0.00137069 ====================================================================== Norm of residual vector: 0.07025735 Convergence: 0.13181316 CPU time [min]: 97.644 Wall time [min]: 36.716 Iteration 7 CI energy: -92.83139604 Energy decrease: 0.01043453 ====================================================================== Norm of residual vector: 0.06190131 Convergence: 0.07976643 CPU time [min]: 98.442 Wall time [min]: 36.970 Iteration 8 CI energy: -92.83203623 Energy decrease: 0.00064019 ====================================================================== Norm of residual vector: 0.16756342 Convergence: 0.19033367 CPU time [min]: 99.289 Wall time [min]: 37.310 Iteration 9 CI energy: -92.83230440 Energy decrease: 0.00026817 ====================================================================== Norm of residual vector: 0.06128777 Convergence: 0.00474535 CPU time [min]: 100.036 Wall time [min]: 37.549 Iteration 10 CI energy: -92.83205654 Energy decrease: 0.00024786 ====================================================================== Norm of residual vector: 0.02931941 Convergence: 0.04454222 CPU time [min]: 100.754 Wall time [min]: 37.853 Iteration 11 CI energy: -92.83083275 Energy decrease: 0.00122379 ====================================================================== Norm of residual vector: 0.02649028 Convergence: 0.01118173 CPU time [min]: 101.575 Wall time [min]: 38.141 Iteration 12 CI energy: -92.83394761 Energy decrease: 0.00311487 ====================================================================== Norm of residual vector: 0.01908218 Convergence: 0.03145828 CPU time [min]: 102.329 Wall time [min]: 38.383 Iteration 13 CI energy: -92.83411219 Energy decrease: 0.00016457 ====================================================================== Norm of residual vector: 0.03232784 Convergence: 0.03759404 CPU time [min]: 103.091 Wall time [min]: 38.726 Iteration 14 CI energy: -92.83480135 Energy decrease: 0.00068916 ====================================================================== Norm of residual vector: 0.01757208 Convergence: 0.00524258 CPU time [min]: 103.838 Wall time [min]: 38.968 Iteration 15 CI energy: -92.83432715 Energy decrease: 0.00047419 ====================================================================== Norm of residual vector: 0.02815820 Convergence: 0.03962665 CPU time [min]: 104.633 Wall time [min]: 39.296 Iteration 16 CI energy: -92.83504520 Energy decrease: 0.00071804 ====================================================================== Norm of residual vector: 0.02573710 Convergence: 0.02148405 CPU time [min]: 105.411 Wall time [min]: 39.562 Iteration 17 CI energy: -92.83547196 Energy decrease: 0.00042677 ====================================================================== Norm of residual vector: 0.02571797 Convergence: 0.00144421 CPU time [min]: 106.237 Wall time [min]: 39.882 Iteration 18 CI energy: -92.83545784 Energy decrease: 0.00001412 ====================================================================== Norm of residual vector: 0.02327522 Convergence: 0.00188294 CPU time [min]: 107.096 Wall time [min]: 40.148 Iteration 19 CI energy: -92.83520293 Energy decrease: 0.00025491 ====================================================================== Norm of residual vector: 0.02429805 Convergence: 0.00196905 CPU time [min]: 107.899 Wall time [min]: 40.408 Iteration 20 CI energy: -92.83534388 Energy decrease: 0.00014095 ====================================================================== Norm of residual vector: 0.02313564 Convergence: 0.01334613 CPU time [min]: 108.804 Wall time [min]: 40.776 Iteration 21 CI energy: -92.83564395 Energy decrease: 0.00030006 ====================================================================== Norm of residual vector: 0.01713246 Convergence: 0.02215972 CPU time [min]: 109.581 Wall time [min]: 41.027 Iteration 22 CI energy: -92.83600959 Energy decrease: 0.00036564 ====================================================================== Norm of residual vector: 0.06297166 Convergence: 0.05687930 CPU time [min]: 110.392 Wall time [min]: 41.370 Iteration 23 CI energy: -92.76277518 Energy decrease: 0.07323441 ====================================================================== Norm of residual vector: 0.03460939 Convergence: 0.04813558 CPU time [min]: 111.135 Wall time [min]: 41.618 Iteration 24 CI energy: -92.76520955 Energy decrease: 0.00243437 ====================================================================== Norm of residual vector: 0.05740500 Convergence: 0.05031168 CPU time [min]: 112.020 Wall time [min]: 42.033 Iteration 25 CI energy: -92.82997287 Energy decrease: 0.06476332 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01865580 Convergence: 0.02850342 CPU time [min]: 112.863 Wall time [min]: 42.312 Iteration 26 CI energy: -92.76574324 Energy decrease: 0.06422963 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01322503 Convergence: 0.01842652 CPU time [min]: 113.774 Wall time [min]: 42.670 Iteration 27 CI energy: -92.76604373 Energy decrease: 0.00030049 ====================================================================== Norm of residual vector: 0.01645470 Convergence: 0.02614665 CPU time [min]: 114.599 Wall time [min]: 42.921 Iteration 28 CI energy: -92.76631903 Energy decrease: 0.00027530 ====================================================================== Norm of residual vector: 0.00852282 Convergence: 0.00135732 CPU time [min]: 115.400 Wall time [min]: 43.201 Iteration 29 CI energy: -92.83626163 Energy decrease: 0.06994260 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00839957 Convergence: 0.01069806 CPU time [min]: 116.232 Wall time [min]: 43.561 Iteration 30 CI energy: -92.83074480 Energy decrease: 0.00551683 ====================================================================== Norm of residual vector: 0.01360475 Convergence: 0.01853814 CPU time [min]: 117.010 Wall time [min]: 43.806 Iteration 31 CI energy: -92.83062768 Energy decrease: 0.00011712 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00317743 Convergence: 0.00414816 CPU time [min]: 117.858 Wall time [min]: 44.137 Iteration 32 CI energy: -92.83082319 Energy decrease: 0.00019551 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00205036 Convergence: 0.00381703 CPU time [min]: 118.699 Wall time [min]: 44.420 Iteration 33 CI energy: -92.83085826 Energy decrease: 0.00003506 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00188784 Convergence: 0.00187910 CPU time [min]: 119.589 Wall time [min]: 44.746 Iteration 34 CI energy: -92.83084412 Energy decrease: 0.00001414 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.0000E+00 Convergence: 1.2426E-03 CPU time [min]: 120.400 Wall time [min]: 45.021 Iteration 35 CI energy: -92.83084820 Energy decrease: 0.00000408 ====================================================================== Iteration has converged in 35 steps. Final results: Total LR-CCSD energy [au]: -92.830848195698 Excitation energy [eV]: 12.0058 Excitation energy [cm^-1]: 96833.05 Absorption wavelength [nm]: 103.27 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 7 ... ====================================================================== Norm of residual vector: 0.38781036 Convergence: 1.00000000 CPU time [min]: 121.179 Wall time [min]: 45.390 Iteration 1 CI energy: -92.73769596 Energy decrease: 0.53435604 ====================================================================== Norm of residual vector: 0.20663981 Convergence: 0.30596129 CPU time [min]: 121.974 Wall time [min]: 45.678 Iteration 2 CI energy: -92.77790276 Energy decrease: 0.04020681 ====================================================================== Norm of residual vector: 0.31719543 Convergence: 0.60031463 CPU time [min]: 122.765 Wall time [min]: 46.058 Iteration 3 CI energy: -92.82851266 Energy decrease: 0.05060990 ====================================================================== Norm of residual vector: 0.28652782 Convergence: 0.47516870 CPU time [min]: 123.565 Wall time [min]: 46.305 Iteration 4 CI energy: -92.78111123 Energy decrease: 0.04740143 ====================================================================== Norm of residual vector: 0.16865815 Convergence: 0.18569244 CPU time [min]: 124.372 Wall time [min]: 46.562 Iteration 5 CI energy: -92.81959082 Energy decrease: 0.03847959 ====================================================================== Norm of residual vector: 0.15218288 Convergence: 0.10843681 CPU time [min]: 125.091 Wall time [min]: 46.883 Iteration 6 CI energy: -92.82096151 Energy decrease: 0.00137069 ====================================================================== Norm of residual vector: 0.07025735 Convergence: 0.13181317 CPU time [min]: 125.861 Wall time [min]: 47.124 Iteration 7 CI energy: -92.83139604 Energy decrease: 0.01043453 ====================================================================== Norm of residual vector: 0.06190132 Convergence: 0.07976638 CPU time [min]: 126.586 Wall time [min]: 47.428 Iteration 8 CI energy: -92.83203625 Energy decrease: 0.00064021 ====================================================================== Norm of residual vector: 0.16741616 Convergence: 0.19015304 CPU time [min]: 127.354 Wall time [min]: 47.694 Iteration 9 CI energy: -92.83230674 Energy decrease: 0.00027049 ====================================================================== Norm of residual vector: 0.06127880 Convergence: 0.00475615 CPU time [min]: 128.104 Wall time [min]: 47.948 Iteration 10 CI energy: -92.83204523 Energy decrease: 0.00026151 ====================================================================== Norm of residual vector: 0.02608256 Convergence: 0.04231203 CPU time [min]: 128.921 Wall time [min]: 48.335 Iteration 11 CI energy: -92.83483915 Energy decrease: 0.00279393 ====================================================================== Norm of residual vector: 0.02777990 Convergence: 0.00793272 CPU time [min]: 129.689 Wall time [min]: 48.583 Iteration 12 CI energy: -92.83277929 Energy decrease: 0.00205986 ====================================================================== Norm of residual vector: 0.01918606 Convergence: 0.03131989 CPU time [min]: 130.540 Wall time [min]: 48.959 Iteration 13 CI energy: -92.83411908 Energy decrease: 0.00133978 ====================================================================== Norm of residual vector: 0.04369854 Convergence: 0.04857398 CPU time [min]: 131.344 Wall time [min]: 49.214 Iteration 14 CI energy: -92.83513943 Energy decrease: 0.00102035 ====================================================================== Norm of residual vector: 0.01828402 Convergence: 0.00647858 CPU time [min]: 132.208 Wall time [min]: 49.542 Iteration 15 CI energy: -92.83435492 Energy decrease: 0.00078451 ====================================================================== Norm of residual vector: 0.02824073 Convergence: 0.03879888 CPU time [min]: 132.937 Wall time [min]: 49.779 Iteration 16 CI energy: -92.83503403 Energy decrease: 0.00067911 ====================================================================== Norm of residual vector: 0.02593952 Convergence: 0.02103416 CPU time [min]: 133.699 Wall time [min]: 50.102 Iteration 17 CI energy: -92.83545582 Energy decrease: 0.00042179 ====================================================================== Norm of residual vector: 0.02585627 Convergence: 0.00159221 CPU time [min]: 134.437 Wall time [min]: 50.340 Iteration 18 CI energy: -92.83543479 Energy decrease: 0.00002103 ====================================================================== Norm of residual vector: 0.02439854 Convergence: 0.00146465 CPU time [min]: 135.204 Wall time [min]: 50.577 Iteration 19 CI energy: -92.83520723 Energy decrease: 0.00022757 ====================================================================== Norm of residual vector: 0.02533584 Convergence: 0.00126884 CPU time [min]: 135.989 Wall time [min]: 50.866 Iteration 20 CI energy: -92.83534381 Energy decrease: 0.00013659 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02362699 Convergence: 0.01292958 CPU time [min]: 136.796 Wall time [min]: 51.114 Iteration 21 CI energy: -92.83564788 Energy decrease: 0.00030407 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01712563 Convergence: 0.02247438 CPU time [min]: 137.598 Wall time [min]: 51.470 Iteration 22 CI energy: -92.83602164 Energy decrease: 0.00037376 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05881493 Convergence: 0.05555430 CPU time [min]: 138.410 Wall time [min]: 51.737 Iteration 23 CI energy: -92.76316214 Energy decrease: 0.07285950 ====================================================================== Norm of residual vector: 0.03359893 Convergence: 0.05075622 CPU time [min]: 139.258 Wall time [min]: 52.088 Iteration 24 CI energy: -92.76532571 Energy decrease: 0.00216358 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06775567 Convergence: 0.04047068 CPU time [min]: 140.081 Wall time [min]: 52.336 Iteration 25 CI energy: -92.76501784 Energy decrease: 0.00030787 ====================================================================== Norm of residual vector: 0.01770225 Convergence: 0.02890998 CPU time [min]: 140.893 Wall time [min]: 52.586 Iteration 26 CI energy: -92.76577877 Energy decrease: 0.00076093 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01312576 Convergence: 0.01758368 CPU time [min]: 141.717 Wall time [min]: 52.918 Iteration 27 CI energy: -92.76607103 Energy decrease: 0.00029225 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01680425 Convergence: 0.02646543 CPU time [min]: 142.495 Wall time [min]: 53.161 Iteration 28 CI energy: -92.76633630 Energy decrease: 0.00026527 ====================================================================== Norm of residual vector: 0.00853896 Convergence: 0.00118932 CPU time [min]: 143.382 Wall time [min]: 53.568 Iteration 29 CI energy: -92.83627820 Energy decrease: 0.06994190 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00839676 Convergence: 0.01041751 CPU time [min]: 144.163 Wall time [min]: 53.827 Iteration 30 CI energy: -92.83073082 Energy decrease: 0.00554738 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00332475 Convergence: 0.00634350 CPU time [min]: 144.993 Wall time [min]: 54.152 Iteration 31 CI energy: -92.83085609 Energy decrease: 0.00012527 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00309581 Convergence: 0.00096576 CPU time [min]: 145.792 Wall time [min]: 54.398 Iteration 32 CI energy: -92.83083467 Energy decrease: 0.00002142 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00129494 Convergence: 0.00265632 CPU time [min]: 146.721 Wall time [min]: 54.754 Iteration 33 CI energy: -92.83084576 Energy decrease: 0.00001109 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00890313 Convergence: 0.00963786 CPU time [min]: 147.539 Wall time [min]: 55.028 Iteration 34 CI energy: -92.83085860 Energy decrease: 0.00001283 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.0000E+00 Convergence: 9.0792E-04 CPU time [min]: 148.384 Wall time [min]: 55.399 Iteration 35 CI energy: -92.83084698 Energy decrease: 0.00001161 ====================================================================== Iteration has converged in 35 steps. Final results: Total LR-CCSD energy [au]: -92.830846984692 Excitation energy [eV]: 12.0058 Excitation energy [cm^-1]: 96833.31 Absorption wavelength [nm]: 103.27 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 8 ... ====================================================================== Norm of residual vector: 0.36602918 Convergence: 1.00000000 CPU time [min]: 149.086 Wall time [min]: 55.657 Iteration 1 CI energy: -92.66258943 Energy decrease: 0.60946256 ====================================================================== Norm of residual vector: 0.10572488 Convergence: 0.27931828 CPU time [min]: 149.926 Wall time [min]: 55.968 Iteration 2 CI energy: -92.75011697 Energy decrease: 0.08752754 ====================================================================== Norm of residual vector: 0.06682128 Convergence: 0.15141505 CPU time [min]: 150.632 Wall time [min]: 56.218 Iteration 3 CI energy: -92.75657107 Energy decrease: 0.00645411 ====================================================================== Norm of residual vector: 0.04438262 Convergence: 0.04590856 CPU time [min]: 151.344 Wall time [min]: 56.555 Iteration 4 CI energy: -92.75703251 Energy decrease: 0.00046144 ====================================================================== Norm of residual vector: 0.03187824 Convergence: 0.02488606 CPU time [min]: 152.051 Wall time [min]: 56.796 Iteration 5 CI energy: -92.75686795 Energy decrease: 0.00016456 ====================================================================== Norm of residual vector: 0.02081161 Convergence: 0.02696834 CPU time [min]: 152.864 Wall time [min]: 57.055 Iteration 6 CI energy: -92.75706831 Energy decrease: 0.00020035 ====================================================================== Norm of residual vector: 0.02261494 Convergence: 0.00440613 CPU time [min]: 153.677 Wall time [min]: 57.394 Iteration 7 CI energy: -92.75706065 Energy decrease: 0.00000766 ====================================================================== Norm of residual vector: 0.01799104 Convergence: 0.01333708 CPU time [min]: 154.413 Wall time [min]: 57.633 Iteration 8 CI energy: -92.75694607 Energy decrease: 0.00011458 ====================================================================== Norm of residual vector: 0.01553782 Convergence: 0.01690452 CPU time [min]: 155.160 Wall time [min]: 57.986 Iteration 9 CI energy: -92.75700872 Energy decrease: 0.00006265 ====================================================================== Norm of residual vector: 0.09485044 Convergence: 0.18975189 CPU time [min]: 155.931 Wall time [min]: 58.230 Iteration 10 CI energy: -92.75588627 Energy decrease: 0.00112245 ====================================================================== Norm of residual vector: 0.02306250 Convergence: 0.01091999 CPU time [min]: 156.744 Wall time [min]: 58.621 Iteration 11 CI energy: -92.75682727 Energy decrease: 0.00094100 ====================================================================== Norm of residual vector: 0.01926548 Convergence: 0.01471751 CPU time [min]: 157.469 Wall time [min]: 58.867 Iteration 12 CI energy: -92.75697728 Energy decrease: 0.00015001 ====================================================================== Norm of residual vector: 0.00644971 Convergence: 0.01336924 CPU time [min]: 158.196 Wall time [min]: 59.101 Iteration 13 CI energy: -92.75712071 Energy decrease: 0.00014344 ====================================================================== Norm of residual vector: 0.00224325 Convergence: 0.00416286 CPU time [min]: 159.016 Wall time [min]: 59.475 Iteration 14 CI energy: -92.75716314 Energy decrease: 0.00004242 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.8260E-03 CPU time [min]: 159.812 Wall time [min]: 59.733 Iteration 15 CI energy: -92.75716340 Energy decrease: 0.00000027 ====================================================================== Iteration has converged in 15 steps. Final results: Total LR-CCSD energy [au]: -92.757163404203 Excitation energy [eV]: 14.0108 Excitation energy [cm^-1]: 113004.99 Absorption wavelength [nm]: 88.49 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 9 ... ====================================================================== Norm of residual vector: 0.39914600 Convergence: 1.00000000 CPU time [min]: 160.550 Wall time [min]: 60.042 Iteration 1 CI energy: -92.55109746 Energy decrease: 0.72095454 ====================================================================== Norm of residual vector: 0.33587397 Convergence: 0.39051725 CPU time [min]: 161.292 Wall time [min]: 60.280 Iteration 2 CI energy: -92.58451063 Energy decrease: 0.03341317 ====================================================================== Norm of residual vector: 0.12523480 Convergence: 0.27081753 CPU time [min]: 162.117 Wall time [min]: 60.591 Iteration 3 CI energy: -92.63410045 Energy decrease: 0.04958983 ====================================================================== Norm of residual vector: 0.12724739 Convergence: 0.06745990 CPU time [min]: 162.804 Wall time [min]: 60.817 Iteration 4 CI energy: -92.63446060 Energy decrease: 0.00036015 ====================================================================== Norm of residual vector: 0.27670256 Convergence: 0.21005285 CPU time [min]: 163.597 Wall time [min]: 61.085 Iteration 5 CI energy: -92.63148267 Energy decrease: 0.00297793 ====================================================================== Norm of residual vector: 0.30659598 Convergence: 0.02379970 CPU time [min]: 164.439 Wall time [min]: 61.409 Iteration 6 CI energy: -92.63140568 Energy decrease: 0.00007699 ====================================================================== Norm of residual vector: 0.04895501 Convergence: 0.07326519 CPU time [min]: 165.185 Wall time [min]: 61.658 Iteration 7 CI energy: -92.64174384 Energy decrease: 0.01033817 ====================================================================== Norm of residual vector: 0.04592595 Convergence: 0.03687674 CPU time [min]: 165.957 Wall time [min]: 61.976 Iteration 8 CI energy: -92.64253036 Energy decrease: 0.00078652 ====================================================================== Norm of residual vector: 0.04314538 Convergence: 0.00236522 CPU time [min]: 166.670 Wall time [min]: 62.209 Iteration 9 CI energy: -92.64250591 Energy decrease: 0.00002446 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04193107 Convergence: 0.00164596 CPU time [min]: 167.405 Wall time [min]: 62.452 Iteration 10 CI energy: -92.64237573 Energy decrease: 0.00013018 ====================================================================== Norm of residual vector: 0.01694252 Convergence: 0.02296417 CPU time [min]: 168.157 Wall time [min]: 62.804 Iteration 11 CI energy: -92.64207753 Energy decrease: 0.00029820 ====================================================================== Norm of residual vector: 0.01563158 Convergence: 0.02638632 CPU time [min]: 168.911 Wall time [min]: 63.044 Iteration 12 CI energy: -92.64209616 Energy decrease: 0.00001863 ====================================================================== Norm of residual vector: 0.02639002 Convergence: 0.01655311 CPU time [min]: 169.671 Wall time [min]: 63.382 Iteration 13 CI energy: -92.64205707 Energy decrease: 0.00003909 ====================================================================== Norm of residual vector: 0.02864571 Convergence: 0.01577002 CPU time [min]: 170.435 Wall time [min]: 63.624 Iteration 14 CI energy: -92.64220842 Energy decrease: 0.00015136 ====================================================================== Norm of residual vector: 0.02362307 Convergence: 0.01821502 CPU time [min]: 171.313 Wall time [min]: 63.965 Iteration 15 CI energy: -92.64235108 Energy decrease: 0.00014266 ====================================================================== Norm of residual vector: 0.20778256 Convergence: 0.19663265 CPU time [min]: 172.107 Wall time [min]: 64.215 Iteration 16 CI energy: -92.63967097 Energy decrease: 0.00268011 ====================================================================== Norm of residual vector: 0.02404047 Convergence: 0.02041003 CPU time [min]: 172.890 Wall time [min]: 64.464 Iteration 17 CI energy: -92.64266413 Energy decrease: 0.00299316 ====================================================================== Norm of residual vector: 0.02301396 Convergence: 0.02671443 CPU time [min]: 173.633 Wall time [min]: 64.810 Iteration 18 CI energy: -92.64326148 Energy decrease: 0.00059735 ====================================================================== Norm of residual vector: 0.02072081 Convergence: 0.02881273 CPU time [min]: 174.374 Wall time [min]: 65.053 Iteration 19 CI energy: -92.64320383 Energy decrease: 0.00005765 ====================================================================== Norm of residual vector: 0.02097039 Convergence: 0.00113029 CPU time [min]: 175.161 Wall time [min]: 65.420 Iteration 20 CI energy: -92.64325771 Energy decrease: 0.00005388 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02599713 Convergence: 0.00897505 CPU time [min]: 175.961 Wall time [min]: 65.675 Iteration 21 CI energy: -92.64318986 Energy decrease: 0.00006785 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03061430 Convergence: 0.00995704 CPU time [min]: 176.751 Wall time [min]: 65.946 Iteration 22 CI energy: -92.64313463 Energy decrease: 0.00005523 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00942802 Convergence: 0.01117578 CPU time [min]: 177.528 Wall time [min]: 66.275 Iteration 23 CI energy: -92.64342486 Energy decrease: 0.00029023 ====================================================================== Norm of residual vector: 0.00432071 Convergence: 0.00613232 CPU time [min]: 178.344 Wall time [min]: 66.524 Iteration 24 CI energy: -92.64343380 Energy decrease: 0.00000894 ====================================================================== Norm of residual vector: 0.00318384 Convergence: 0.00581390 CPU time [min]: 179.124 Wall time [min]: 66.832 Iteration 25 CI energy: -92.64344321 Energy decrease: 0.00000941 ====================================================================== Norm of residual vector: 0.00251576 Convergence: 0.00514278 CPU time [min]: 179.910 Wall time [min]: 67.094 Iteration 26 CI energy: -92.64346022 Energy decrease: 0.00001701 ====================================================================== Norm of residual vector: 0.00755424 Convergence: 0.00611921 CPU time [min]: 180.774 Wall time [min]: 67.411 Iteration 27 CI energy: -92.63952528 Energy decrease: 0.00393494 ====================================================================== Norm of residual vector: 0.00566019 Convergence: 0.00475550 CPU time [min]: 181.558 Wall time [min]: 67.672 Iteration 28 CI energy: -92.63952070 Energy decrease: 0.00000458 ====================================================================== Norm of residual vector: 0.01681300 Convergence: 0.00606011 CPU time [min]: 182.372 Wall time [min]: 67.930 Iteration 29 CI energy: -92.63952435 Energy decrease: 0.00000365 ====================================================================== Norm of residual vector: 0.00513664 Convergence: 0.00199661 CPU time [min]: 183.187 Wall time [min]: 68.226 Iteration 30 CI energy: -92.63951518 Energy decrease: 0.00000917 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00581443 Convergence: 0.00887394 CPU time [min]: 184.049 Wall time [min]: 68.499 Iteration 31 CI energy: -92.63947945 Energy decrease: 0.00003574 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00133837 Convergence: 0.00025301 CPU time [min]: 184.942 Wall time [min]: 68.845 Iteration 32 CI energy: -92.64346789 Energy decrease: 0.00398844 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00128974 Convergence: 0.00217422 CPU time [min]: 185.799 Wall time [min]: 69.100 Iteration 33 CI energy: -92.64346728 Energy decrease: 0.00000061 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 2.5053E-04 CPU time [min]: 186.644 Wall time [min]: 69.470 Iteration 34 CI energy: -92.64346776 Energy decrease: 0.00000048 ====================================================================== Iteration has converged in 34 steps. Final results: Total LR-CCSD energy [au]: -92.643467760495 Excitation energy [eV]: 17.1046 Excitation energy [cm^-1]: 137958.30 Absorption wavelength [nm]: 72.49 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 10 ... ====================================================================== Norm of residual vector: 0.39914600 Convergence: 1.00000000 CPU time [min]: 187.397 Wall time [min]: 69.736 Iteration 1 CI energy: -92.55109746 Energy decrease: 0.72095454 ====================================================================== Norm of residual vector: 0.33587397 Convergence: 0.39051725 CPU time [min]: 188.235 Wall time [min]: 70.086 Iteration 2 CI energy: -92.58451063 Energy decrease: 0.03341317 ====================================================================== Norm of residual vector: 0.12523480 Convergence: 0.27081753 CPU time [min]: 188.981 Wall time [min]: 70.356 Iteration 3 CI energy: -92.63410045 Energy decrease: 0.04958983 ====================================================================== Norm of residual vector: 0.12724739 Convergence: 0.06745990 CPU time [min]: 189.793 Wall time [min]: 70.730 Iteration 4 CI energy: -92.63446060 Energy decrease: 0.00036015 ====================================================================== Norm of residual vector: 0.27670256 Convergence: 0.21005285 CPU time [min]: 190.532 Wall time [min]: 70.979 Iteration 5 CI energy: -92.63148267 Energy decrease: 0.00297793 ====================================================================== Norm of residual vector: 0.30659597 Convergence: 0.02379970 CPU time [min]: 191.284 Wall time [min]: 71.221 Iteration 6 CI energy: -92.63140568 Energy decrease: 0.00007699 ====================================================================== Norm of residual vector: 0.04895712 Convergence: 0.07326571 CPU time [min]: 192.033 Wall time [min]: 71.577 Iteration 7 CI energy: -92.64174396 Energy decrease: 0.01033828 ====================================================================== Norm of residual vector: 0.04617834 Convergence: 0.03699732 CPU time [min]: 192.785 Wall time [min]: 71.823 Iteration 8 CI energy: -92.64254297 Energy decrease: 0.00079901 ====================================================================== Norm of residual vector: 0.04512569 Convergence: 0.01046948 CPU time [min]: 193.613 Wall time [min]: 72.176 Iteration 9 CI energy: -92.64284633 Energy decrease: 0.00030336 ====================================================================== Norm of residual vector: 0.04324306 Convergence: 0.00103693 CPU time [min]: 194.398 Wall time [min]: 72.444 Iteration 10 CI energy: -92.64254320 Energy decrease: 0.00030314 ====================================================================== Norm of residual vector: 0.01691798 Convergence: 0.02310337 CPU time [min]: 195.224 Wall time [min]: 72.695 Iteration 11 CI energy: -92.64207585 Energy decrease: 0.00046734 ====================================================================== Norm of residual vector: 0.01559331 Convergence: 0.02634336 CPU time [min]: 196.027 Wall time [min]: 73.006 Iteration 12 CI energy: -92.64209527 Energy decrease: 0.00001942 ====================================================================== Norm of residual vector: 0.02629573 Convergence: 0.01654207 CPU time [min]: 196.764 Wall time [min]: 73.256 Iteration 13 CI energy: -92.64205558 Energy decrease: 0.00003969 ====================================================================== Norm of residual vector: 0.02874960 Convergence: 0.01586404 CPU time [min]: 197.527 Wall time [min]: 73.592 Iteration 14 CI energy: -92.64220759 Energy decrease: 0.00015200 ====================================================================== Norm of residual vector: 0.02348399 Convergence: 0.01861723 CPU time [min]: 198.326 Wall time [min]: 73.838 Iteration 15 CI energy: -92.64237015 Energy decrease: 0.00016257 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03170836 Convergence: 0.04497080 CPU time [min]: 199.185 Wall time [min]: 74.203 Iteration 16 CI energy: -92.64303577 Energy decrease: 0.00066561 ====================================================================== Norm of residual vector: 0.02713815 Convergence: 0.01592718 CPU time [min]: 199.945 Wall time [min]: 74.448 Iteration 17 CI energy: -92.64258022 Energy decrease: 0.00045555 ====================================================================== Norm of residual vector: 0.02315930 Convergence: 0.02678787 CPU time [min]: 200.735 Wall time [min]: 74.730 Iteration 18 CI energy: -92.64326492 Energy decrease: 0.00068470 ====================================================================== Norm of residual vector: 0.02054082 Convergence: 0.02840498 CPU time [min]: 201.510 Wall time [min]: 75.031 Iteration 19 CI energy: -92.64320095 Energy decrease: 0.00006397 ====================================================================== Norm of residual vector: 0.02057960 Convergence: 0.00129731 CPU time [min]: 202.246 Wall time [min]: 75.291 Iteration 20 CI energy: -92.64325940 Energy decrease: 0.00005845 ====================================================================== Norm of residual vector: 0.07060475 Convergence: 0.07726966 CPU time [min]: 203.008 Wall time [min]: 75.644 Iteration 21 CI energy: -92.63980166 Energy decrease: 0.00345774 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03102368 Convergence: 0.01191014 CPU time [min]: 203.892 Wall time [min]: 75.933 Iteration 22 CI energy: -92.63943249 Energy decrease: 0.00036918 ====================================================================== Norm of residual vector: 0.00956240 Convergence: 0.00931584 CPU time [min]: 204.742 Wall time [min]: 76.248 Iteration 23 CI energy: -92.64343230 Energy decrease: 0.00399981 ====================================================================== Norm of residual vector: 0.00432867 Convergence: 0.00578806 CPU time [min]: 205.582 Wall time [min]: 76.541 Iteration 24 CI energy: -92.64343403 Energy decrease: 0.00000174 ====================================================================== Norm of residual vector: 0.00321787 Convergence: 0.00579472 CPU time [min]: 206.371 Wall time [min]: 76.787 Iteration 25 CI energy: -92.64344342 Energy decrease: 0.00000939 ====================================================================== Norm of residual vector: 0.00245254 Convergence: 0.00498194 CPU time [min]: 207.135 Wall time [min]: 77.097 Iteration 26 CI energy: -92.64345699 Energy decrease: 0.00001357 ====================================================================== Norm of residual vector: 0.00756319 Convergence: 0.00724422 CPU time [min]: 208.017 Wall time [min]: 77.494 Iteration 27 CI energy: -92.63952955 Energy decrease: 0.00392744 ====================================================================== Norm of residual vector: 0.00560114 Convergence: 0.00513886 CPU time [min]: 208.898 Wall time [min]: 77.777 Iteration 28 CI energy: -92.63953286 Energy decrease: 0.00000331 ====================================================================== Norm of residual vector: 0.01224429 Convergence: 0.00311986 CPU time [min]: 209.744 Wall time [min]: 78.077 Iteration 29 CI energy: -92.63952413 Energy decrease: 0.00000873 ====================================================================== Norm of residual vector: 0.00456114 Convergence: 0.00228303 CPU time [min]: 210.631 Wall time [min]: 78.349 Iteration 30 CI energy: -92.63952226 Energy decrease: 0.00000188 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00136735 Convergence: 0.00045318 CPU time [min]: 211.439 Wall time [min]: 78.607 Iteration 31 CI energy: -92.64346506 Energy decrease: 0.00394280 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00355547 Convergence: 0.00240668 CPU time [min]: 212.360 Wall time [min]: 79.002 Iteration 32 CI energy: -92.64346841 Energy decrease: 0.00000335 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.0000E+00 Convergence: 2.3399E-04 CPU time [min]: 213.194 Wall time [min]: 79.257 Iteration 33 CI energy: -92.64346771 Energy decrease: 0.00000070 ====================================================================== Iteration has converged in 33 steps. Final results: Total LR-CCSD energy [au]: -92.643467705147 Excitation energy [eV]: 17.1047 Excitation energy [cm^-1]: 137958.31 Absorption wavelength [nm]: 72.49 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 11 ... ====================================================================== Norm of residual vector: 0.42663828 Convergence: 1.00000000 CPU time [min]: 213.936 Wall time [min]: 79.575 Iteration 1 CI energy: -92.45680986 Energy decrease: 0.81524213 ====================================================================== Norm of residual vector: 0.18003898 Convergence: 0.33544901 CPU time [min]: 214.696 Wall time [min]: 79.820 Iteration 2 CI energy: -92.53395053 Energy decrease: 0.07714067 ====================================================================== Norm of residual vector: 0.16406622 Convergence: 0.11607504 CPU time [min]: 215.465 Wall time [min]: 80.125 Iteration 3 CI energy: -92.53560970 Energy decrease: 0.00165917 ====================================================================== Norm of residual vector: 0.16736099 Convergence: 0.11369201 CPU time [min]: 216.197 Wall time [min]: 80.387 Iteration 4 CI energy: -92.53678442 Energy decrease: 0.00117472 ====================================================================== Norm of residual vector: 0.10803809 Convergence: 0.16432377 CPU time [min]: 216.972 Wall time [min]: 80.633 Iteration 5 CI energy: -92.54319500 Energy decrease: 0.00641058 ====================================================================== Norm of residual vector: 0.08528611 Convergence: 0.12297717 CPU time [min]: 217.750 Wall time [min]: 80.983 Iteration 6 CI energy: -92.54560200 Energy decrease: 0.00240700 ====================================================================== Norm of residual vector: 0.41993780 Convergence: 0.32704351 CPU time [min]: 218.581 Wall time [min]: 81.272 Iteration 7 CI energy: -92.52294230 Energy decrease: 0.02265971 ====================================================================== Norm of residual vector: 0.64844303 Convergence: 0.31807518 CPU time [min]: 219.443 Wall time [min]: 81.635 Iteration 8 CI energy: -92.52854350 Energy decrease: 0.00560120 ====================================================================== Norm of residual vector: 0.05237287 Convergence: 0.06738094 CPU time [min]: 220.276 Wall time [min]: 81.982 Iteration 9 CI energy: -92.55210456 Energy decrease: 0.02356107 ====================================================================== Norm of residual vector: 0.05206535 Convergence: 0.00860384 CPU time [min]: 220.995 Wall time [min]: 82.214 Iteration 10 CI energy: -92.54938002 Energy decrease: 0.00272455 ====================================================================== Norm of residual vector: 0.11580329 Convergence: 0.08043155 CPU time [min]: 221.776 Wall time [min]: 82.465 Iteration 11 CI energy: -92.55334165 Energy decrease: 0.00396163 ====================================================================== Norm of residual vector: 0.05284702 Convergence: 0.02326659 CPU time [min]: 222.572 Wall time [min]: 82.788 Iteration 12 CI energy: -92.54984086 Energy decrease: 0.00350079 ====================================================================== Norm of residual vector: 0.11074965 Convergence: 0.01700714 CPU time [min]: 223.350 Wall time [min]: 83.045 Iteration 13 CI energy: -92.55319780 Energy decrease: 0.00335694 ====================================================================== Norm of residual vector: 0.07770815 Convergence: 0.03057447 CPU time [min]: 224.173 Wall time [min]: 83.407 Iteration 14 CI energy: -92.55289915 Energy decrease: 0.00029865 ====================================================================== Norm of residual vector: 0.08115450 Convergence: 0.01886335 CPU time [min]: 224.997 Wall time [min]: 83.655 Iteration 15 CI energy: -92.55293730 Energy decrease: 0.00003816 ====================================================================== Norm of residual vector: 0.07748162 Convergence: 0.01467789 CPU time [min]: 225.788 Wall time [min]: 83.911 Iteration 16 CI energy: -92.55303827 Energy decrease: 0.00010096 ====================================================================== Norm of residual vector: 0.10342783 Convergence: 0.09846236 CPU time [min]: 226.552 Wall time [min]: 84.214 Iteration 17 CI energy: -92.55298237 Energy decrease: 0.00005590 ====================================================================== Norm of residual vector: 0.07650200 Convergence: 0.00727866 CPU time [min]: 227.340 Wall time [min]: 84.468 Iteration 18 CI energy: -92.55300296 Energy decrease: 0.00002059 ====================================================================== Norm of residual vector: 0.11466890 Convergence: 0.03483084 CPU time [min]: 228.166 Wall time [min]: 84.778 Iteration 19 CI energy: -92.55352697 Energy decrease: 0.00052401 ====================================================================== Norm of residual vector: 0.07893561 Convergence: 0.00671701 CPU time [min]: 228.945 Wall time [min]: 85.027 Iteration 20 CI energy: -92.55304844 Energy decrease: 0.00047853 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06895935 Convergence: 0.01956851 CPU time [min]: 229.664 Wall time [min]: 85.264 Iteration 21 CI energy: -92.55316401 Energy decrease: 0.00011557 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08044655 Convergence: 0.03928763 CPU time [min]: 230.424 Wall time [min]: 85.596 Iteration 22 CI energy: -92.55441357 Energy decrease: 0.00124956 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05407698 Convergence: 0.00702639 CPU time [min]: 231.231 Wall time [min]: 85.851 Iteration 23 CI energy: -92.55314646 Energy decrease: 0.00126710 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07442620 Convergence: 0.01363820 CPU time [min]: 231.992 Wall time [min]: 86.186 Iteration 24 CI energy: -92.55316631 Energy decrease: 0.00001985 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08237752 Convergence: 0.00687391 CPU time [min]: 232.753 Wall time [min]: 86.432 Iteration 25 CI energy: -92.55320458 Energy decrease: 0.00003826 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03948667 Convergence: 0.04466231 CPU time [min]: 233.641 Wall time [min]: 86.794 Iteration 26 CI energy: -92.55407445 Energy decrease: 0.00086987 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05917803 Convergence: 0.02038726 CPU time [min]: 234.484 Wall time [min]: 87.052 Iteration 27 CI energy: -92.55358109 Energy decrease: 0.00049336 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05779816 Convergence: 0.01682131 CPU time [min]: 235.290 Wall time [min]: 87.302 Iteration 28 CI energy: -92.55354596 Energy decrease: 0.00003512 ====================================================================== Norm of residual vector: 0.05421527 Convergence: 0.03562859 CPU time [min]: 236.178 Wall time [min]: 87.631 Iteration 29 CI energy: -92.54141805 Energy decrease: 0.01212791 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.18739246 Convergence: 0.25066235 CPU time [min]: 236.999 Wall time [min]: 87.887 Iteration 30 CI energy: -92.54310942 Energy decrease: 0.00169137 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04655286 Convergence: 0.01262706 CPU time [min]: 237.854 Wall time [min]: 88.194 Iteration 31 CI energy: -92.54151327 Energy decrease: 0.00159616 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06437602 Convergence: 0.01006558 CPU time [min]: 238.672 Wall time [min]: 88.448 Iteration 32 CI energy: -92.54145839 Energy decrease: 0.00005488 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10829313 Convergence: 0.04426232 CPU time [min]: 239.452 Wall time [min]: 88.701 Iteration 33 CI energy: -92.54141589 Energy decrease: 0.00004250 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07172701 Convergence: 0.00911215 CPU time [min]: 240.312 Wall time [min]: 89.020 Iteration 34 CI energy: -92.54158348 Energy decrease: 0.00016759 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06322143 Convergence: 0.07627852 CPU time [min]: 241.075 Wall time [min]: 89.267 Iteration 35 CI energy: -92.54395888 Energy decrease: 0.00237540 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03712605 Convergence: 0.02710515 CPU time [min]: 241.922 Wall time [min]: 89.610 Iteration 36 CI energy: -92.55444089 Energy decrease: 0.01048201 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04073309 Convergence: 0.04733230 CPU time [min]: 242.711 Wall time [min]: 89.864 Iteration 37 CI energy: -92.54443625 Energy decrease: 0.01000464 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02960256 Convergence: 0.04405515 CPU time [min]: 243.581 Wall time [min]: 90.190 Iteration 38 CI energy: -92.54504658 Energy decrease: 0.00061033 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03385545 Convergence: 0.01785327 CPU time [min]: 244.405 Wall time [min]: 90.446 Iteration 39 CI energy: -92.54511279 Energy decrease: 0.00006620 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03455996 Convergence: 0.05327299 CPU time [min]: 245.236 Wall time [min]: 90.774 Iteration 40 CI energy: -92.54548363 Energy decrease: 0.00037084 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05301789 Convergence: 0.01927337 CPU time [min]: 246.074 Wall time [min]: 91.036 Iteration 41 CI energy: -92.54473969 Energy decrease: 0.00074393 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05260741 Convergence: 0.00117470 CPU time [min]: 246.915 Wall time [min]: 91.294 Iteration 42 CI energy: -92.54473985 Energy decrease: 0.00000015 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04783091 Convergence: 0.04044922 CPU time [min]: 247.800 Wall time [min]: 91.672 Iteration 43 CI energy: -92.54641565 Energy decrease: 0.00167581 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06536161 Convergence: 0.02416269 CPU time [min]: 248.636 Wall time [min]: 91.918 Iteration 44 CI energy: -92.54392670 Energy decrease: 0.00248895 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02569839 Convergence: 0.03388439 CPU time [min]: 249.440 Wall time [min]: 92.216 Iteration 45 CI energy: -92.54610784 Energy decrease: 0.00218114 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04713609 Convergence: 0.01686297 CPU time [min]: 250.253 Wall time [min]: 92.465 Iteration 46 CI energy: -92.54593387 Energy decrease: 0.00017397 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.04751907 Convergence: 0.00971717 CPU time [min]: 251.124 Wall time [min]: 92.790 Iteration 47 CI energy: -92.54565925 Energy decrease: 0.00027461 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.03479746 Convergence: 0.01688106 CPU time [min]: 251.961 Wall time [min]: 93.049 Iteration 48 CI energy: -92.54612786 Energy decrease: 0.00046861 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01984498 Convergence: 0.00802465 CPU time [min]: 252.842 Wall time [min]: 93.367 Iteration 49 CI energy: -92.54608144 Energy decrease: 0.00004642 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.02146450 Convergence: 0.00830124 CPU time [min]: 253.797 Wall time [min]: 93.664 Iteration 50 CI energy: -92.54603647 Energy decrease: 0.00004497 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total LR-CCSD energy [au]: -92.546036472241 Excitation energy [eV]: 19.7559 Excitation energy [cm^-1]: 159342.00 Absorption wavelength [nm]: 62.76 Spin multiplicity: 3 ************************ 2018-03-02 21:31:56 ************************* Normal termination of mrcc. **********************************************************************