********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: August 28, 2023 ************************ 2023-11-17 14:07:29 ************************* Executing minp... Reading input from MINP... Input file: basis=aug-cc-pVTZ calc=CCSDT ccmaxit=10000 ccprog=mrcc mem=50GB nsing=10 qscf=on scftype=UHF geom C C 1 R1 R1=1.24804252 Checking keyword combinations... Warning! scfalg has been set to disk! Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=aug-cc-pvtz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 boysalg=jacobi bpcompo=0.95 bpcompv=0.98 bpdfo=0.95 bpocc=0.95 bppdo=0.95 bppdv=0.98 bpedo=0.95 bpedv=0.98 calc=ccsdt ccmaxit=10000 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto comprest=off coord_sys=ric core=frozen corembed=off csapprox=off cvs=off dboc=off delocsomofact= dendec=cholesky dens=0 denscorr=0 dfalg=invsqrt dfbasis_cab=none dfbasis_cor=none dfbasis_scf=none dfbasis_scf_sm=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off dual_df=off ecp=auto edisp=off edisp_embed=off embed=off epairestfact=off epairscale=1.d0 etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_fin=0.000000000D+00 fitting=coulomb fmm=off fmmord=8 fnonorb= freq=off gamma=1.1d0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grid=auto grid_sm=auto gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto ip_ea=off itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off ldfgrad_tol=8 lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=200 maxex=0 maxmicroit=100 mcscfiguess=hf mem=50gb mmprog= molden=on mpitasks=1 mulmet=0 mult= nab=off nacto=0 nactv=0 naf_amp=3.16d-3 naf_cor=off naf_f12=off naf_scf=off nafalg=albe nafdens=off naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=10 nto=off ntrip=0 num_grad=off occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=off optalg= optmaxit=50 optetol=1e-6 optex=9 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pao_subsys_tol=1e-3 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qmreg= qmmm=off qro=off qscf=aughessg redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=standard scfalg=disk scf_conv=auto scfdamp=0.0d0 scfdamp_mode=off scfdamp_end=50 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=50 scfdiis_start=2 scfdiis_step=1 scfdiis_watch=off scfdiis_wrange=10 scfdiis_wlimit=5 scfdiis_delmax=2 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype=uhf scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scsps_t=1.2d0 scspt=0.33333333333333 scspt_t=0.33333333333333 scspv=1.d0 spairtol=1e-4 sqmprog= subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2023-11-17 14:07:29 ************************* Executing integ... Allocation of 50.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 12 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 0.00000000 0.00000000 0.00000000 12.000000 6 2 C 2.35845856 0.00000000 0.00000000 12.000000 6 This molecule is linear. Rotational constants [cm-1]: 1.803792112720 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 C 0.00000000 0.00000000 -1.17922928 2 C 0.00000000 0.00000000 1.17922928 Nuclear repulsion energy [au]: 15.264207171499 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 11 Spherical harmonic GTOs are used. 1 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 2 C aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] Total number of basis functions: 92 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... All atomic density files have been found for the initial guess. CPU time [min]: 0.002 Wall time [min]: 0.002 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 19 B1g 5 B2g 11 B3g 11 Au 5 B1u 19 B2u 11 B3u 11 Calculation of overlap integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.738887E-04 CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of dipole moment integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of second moment integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of third moment integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of linear momentum integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of angular momentum integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of nuclear attraction integrals... CPU time [min]: 0.002 Wall time [min]: 0.003 Calculation of prescreening integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of two-electron integrals... 2% done. 22% done. 52% done. 100% done. CPU time [min]: 0.014 Wall time [min]: 0.012 ************************ 2023-11-17 14:07:30 ************************* Executing scf... Allocation of 50.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 RMS of alpha difference density: 0.00000000000000 RMS of beta difference density: 0.00000000000000 Gap [au]: 0.35526340 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -75.1821085946483834 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.005 Wall time [min]: 0.005 Gradient norm: 2.0867E+00 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 6.57498E-01 Microiteration 2 Norm of the residual vector: 9.36065E-02 Microiteration 3 Norm of the residual vector: 5.79662E-02 Microiteration 4 Norm of the residual vector: 1.49770E-02 Microiteration 5 Norm of the residual vector: 9.91731E-03 Microiteration 6 Norm of the residual vector: 4.52378E-03 Microiteration 7 Norm of the residual vector: 2.35739E-03 Microiteration 8 Norm of the residual vector: 5.73480E-04 Microiteration 9 Norm of the residual vector: 6.20825E-04 Microiteration 10 Norm of the residual vector: 6.38514E-04 Microiteration 11 Norm of the residual vector: 3.28614E-04 Microiteration 12 Norm of the residual vector: 1.42225E-04 Microiteration 13 Norm of the residual vector: 3.37837E-05 Microiteration 14 Norm of the residual vector: 1.64546E-05 Microiteration 15 Norm of the residual vector: 1.35281E-05 Microiteration 16 Norm of the residual vector: 6.47661E-05 Microiteration 17 Norm of the residual vector: 1.98633E-05 Microiteration 18 Norm of the residual vector: 1.03753E-05 Microiteration 19 Norm of the residual vector: 2.67538E-06 Microiteration 20 Norm of the residual vector: 9.93887E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -75.3767361321369691 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of alpha difference density: 0.01570467725298 RMS of beta difference density: 0.01570467725298 Gap [au]: 0.35165834 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -75.3767361321369691 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.016 Wall time [min]: 0.016 Gradient norm: 2.5365E-01 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.64740E-01 Microiteration 2 Norm of the residual vector: 7.04466E-02 Microiteration 3 Norm of the residual vector: 9.30277E-02 Microiteration 4 Norm of the residual vector: 3.91816E-02 Microiteration 5 Norm of the residual vector: 2.11451E-02 Microiteration 6 Norm of the residual vector: 8.64108E-03 Microiteration 7 Norm of the residual vector: 5.48195E-03 Microiteration 8 Norm of the residual vector: 5.11842E-03 Microiteration 9 Norm of the residual vector: 3.60374E-03 Microiteration 10 Norm of the residual vector: 2.00639E-03 Microiteration 11 Norm of the residual vector: 1.17949E-03 Microiteration 12 Norm of the residual vector: 1.44578E-03 Microiteration 13 Norm of the residual vector: 1.48083E-03 Microiteration 14 Norm of the residual vector: 6.69416E-04 Microiteration 15 Norm of the residual vector: 4.84030E-04 Microiteration 16 Norm of the residual vector: 2.55194E-04 Microiteration 17 Norm of the residual vector: 1.91147E-04 Microiteration 18 Norm of the residual vector: 6.98484E-05 Microiteration 19 Norm of the residual vector: 6.02972E-05 Microiteration 20 Norm of the residual vector: 3.48000E-05 Microiteration 21 Norm of the residual vector: 1.13904E-04 Microiteration 22 Norm of the residual vector: 1.57442E-04 Microiteration 23 Norm of the residual vector: 2.61616E-05 Microiteration 24 Norm of the residual vector: 1.30355E-05 Microiteration 25 Norm of the residual vector: 2.05620E-05 Microiteration 26 Norm of the residual vector: 2.30749E-05 Microiteration 27 Norm of the residual vector: 1.27917E-05 Microiteration 28 Norm of the residual vector: 9.67267E-06 Microiteration 29 Norm of the residual vector: 9.19457E-06 Microiteration 30 Norm of the residual vector: 3.94889E-06 Microiteration 31 Norm of the residual vector: 2.29276E-06 Microiteration 32 Norm of the residual vector: 1.26392E-06 Microiteration 33 Norm of the residual vector: 5.26726E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -75.3997097171692019 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of alpha difference density: 0.01155503408411 RMS of beta difference density: 0.01155503408411 Gap [au]: 0.33612943 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -75.3997097171692019 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.033 Wall time [min]: 0.033 Gradient norm: 5.7865E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.52582E-01 Microiteration 2 Norm of the residual vector: 2.07128E-01 Microiteration 3 Norm of the residual vector: 1.06773E-01 Microiteration 4 Norm of the residual vector: 5.25315E-02 Microiteration 5 Norm of the residual vector: 3.23029E-02 Microiteration 6 Norm of the residual vector: 2.38685E-02 Microiteration 7 Norm of the residual vector: 1.47165E-02 Microiteration 8 Norm of the residual vector: 7.55463E-03 Microiteration 9 Norm of the residual vector: 6.34537E-03 Microiteration 10 Norm of the residual vector: 6.96507E-03 Microiteration 11 Norm of the residual vector: 4.03713E-03 Microiteration 12 Norm of the residual vector: 2.47032E-03 Microiteration 13 Norm of the residual vector: 1.20485E-03 Microiteration 14 Norm of the residual vector: 7.50670E-04 Microiteration 15 Norm of the residual vector: 6.12938E-04 Microiteration 16 Norm of the residual vector: 4.18110E-04 Microiteration 17 Norm of the residual vector: 3.48721E-04 Microiteration 18 Norm of the residual vector: 3.49292E-04 Microiteration 19 Norm of the residual vector: 1.31441E-04 Microiteration 20 Norm of the residual vector: 1.60293E-04 Microiteration 21 Norm of the residual vector: 1.39520E-04 Microiteration 22 Norm of the residual vector: 8.09595E-05 Microiteration 23 Norm of the residual vector: 8.62747E-05 Microiteration 24 Norm of the residual vector: 6.47977E-05 Microiteration 25 Norm of the residual vector: 3.65857E-05 Microiteration 26 Norm of the residual vector: 2.41325E-05 Microiteration 27 Norm of the residual vector: 4.08095E-05 Microiteration 28 Norm of the residual vector: 2.73628E-05 Microiteration 29 Norm of the residual vector: 1.10786E-05 Microiteration 30 Norm of the residual vector: 1.08923E-05 Microiteration 31 Norm of the residual vector: 6.31326E-06 Microiteration 32 Norm of the residual vector: 4.49040E-06 Microiteration 33 Norm of the residual vector: 1.79199E-06 Microiteration 34 Norm of the residual vector: 1.35644E-06 Microiteration 35 Norm of the residual vector: 8.44488E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -75.3927706511955336 [AU] SCF energy in microiteration 2 is -75.4010110150319122 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of alpha difference density: 0.00216185061608 RMS of beta difference density: 0.00216185061608 Gap [au]: 0.33830296 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -75.4010110150319122 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.052 Wall time [min]: 0.052 Gradient norm: 3.0563E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 8.08966E-02 Microiteration 2 Norm of the residual vector: 5.87159E-02 Microiteration 3 Norm of the residual vector: 3.04312E-02 Microiteration 4 Norm of the residual vector: 1.09943E-02 Microiteration 5 Norm of the residual vector: 8.24358E-03 Microiteration 6 Norm of the residual vector: 3.70725E-03 Microiteration 7 Norm of the residual vector: 3.19081E-03 Microiteration 8 Norm of the residual vector: 1.33499E-03 Microiteration 9 Norm of the residual vector: 8.12635E-04 Microiteration 10 Norm of the residual vector: 4.43347E-04 Microiteration 11 Norm of the residual vector: 2.71491E-04 Microiteration 12 Norm of the residual vector: 1.64954E-04 Microiteration 13 Norm of the residual vector: 1.63885E-04 Microiteration 14 Norm of the residual vector: 5.97407E-05 Microiteration 15 Norm of the residual vector: 3.32802E-05 Microiteration 16 Norm of the residual vector: 3.40324E-05 Microiteration 17 Norm of the residual vector: 1.30008E-05 Microiteration 18 Norm of the residual vector: 1.50941E-05 Microiteration 19 Norm of the residual vector: 1.05850E-05 Microiteration 20 Norm of the residual vector: 1.03043E-05 Microiteration 21 Norm of the residual vector: 1.36588E-05 Microiteration 22 Norm of the residual vector: 3.33382E-06 Microiteration 23 Norm of the residual vector: 3.45024E-06 Microiteration 24 Norm of the residual vector: 3.29092E-06 Microiteration 25 Norm of the residual vector: 1.48802E-06 Microiteration 26 Norm of the residual vector: 1.25245E-06 Microiteration 27 Norm of the residual vector: 3.54189E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -75.4011967871518749 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of alpha difference density: 0.00312103330629 RMS of beta difference density: 0.00312103330629 Gap [au]: 0.34228024 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -75.4011967871518749 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.067 Wall time [min]: 0.066 Gradient norm: 1.9827E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.19944E-02 Microiteration 2 Norm of the residual vector: 1.09254E-02 Microiteration 3 Norm of the residual vector: 7.50391E-03 Microiteration 4 Norm of the residual vector: 3.20984E-03 Microiteration 5 Norm of the residual vector: 2.58598E-03 Microiteration 6 Norm of the residual vector: 1.34931E-03 Microiteration 7 Norm of the residual vector: 5.90250E-04 Microiteration 8 Norm of the residual vector: 3.99407E-04 Microiteration 9 Norm of the residual vector: 2.14843E-04 Microiteration 10 Norm of the residual vector: 1.17737E-04 Microiteration 11 Norm of the residual vector: 5.74032E-05 Microiteration 12 Norm of the residual vector: 2.86123E-05 Microiteration 13 Norm of the residual vector: 2.11954E-05 Microiteration 14 Norm of the residual vector: 6.57277E-06 Microiteration 15 Norm of the residual vector: 4.99546E-06 Microiteration 16 Norm of the residual vector: 4.93595E-06 Microiteration 17 Norm of the residual vector: 2.62254E-06 Microiteration 18 Norm of the residual vector: 1.46741E-06 Microiteration 19 Norm of the residual vector: 4.49426E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -75.4016574750570499 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of alpha difference density: 0.00182743204400 RMS of beta difference density: 0.00182743204400 Gap [au]: 0.34033342 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -75.4016574750570499 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.077 Wall time [min]: 0.077 Gradient norm: 7.3286E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 4.21716E-03 Microiteration 2 Norm of the residual vector: 1.58377E-03 Microiteration 3 Norm of the residual vector: 2.28078E-03 Microiteration 4 Norm of the residual vector: 1.33300E-03 Microiteration 5 Norm of the residual vector: 4.83024E-04 Microiteration 6 Norm of the residual vector: 4.36419E-04 Microiteration 7 Norm of the residual vector: 2.33814E-04 Microiteration 8 Norm of the residual vector: 1.48662E-04 Microiteration 9 Norm of the residual vector: 8.55255E-05 Microiteration 10 Norm of the residual vector: 5.84333E-05 Microiteration 11 Norm of the residual vector: 3.91166E-05 Microiteration 12 Norm of the residual vector: 4.21520E-05 Microiteration 13 Norm of the residual vector: 1.93044E-05 Microiteration 14 Norm of the residual vector: 1.77090E-05 Microiteration 15 Norm of the residual vector: 8.24944E-06 Microiteration 16 Norm of the residual vector: 6.90909E-06 Microiteration 17 Norm of the residual vector: 3.66124E-06 Microiteration 18 Norm of the residual vector: 2.14836E-06 Microiteration 19 Norm of the residual vector: 2.19423E-06 Microiteration 20 Norm of the residual vector: 1.29594E-06 Microiteration 21 Norm of the residual vector: 5.81743E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -75.4015010675362021 [AU] SCF energy in microiteration 2 is -75.4017150571568351 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of alpha difference density: 0.00060085041069 RMS of beta difference density: 0.00060085041069 Gap [au]: 0.34082501 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -75.4017150571568351 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.089 Wall time [min]: 0.089 Gradient norm: 1.2377E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 5.26053E-03 Microiteration 2 Norm of the residual vector: 1.75052E-03 Microiteration 3 Norm of the residual vector: 2.27363E-03 Microiteration 4 Norm of the residual vector: 1.44658E-03 Microiteration 5 Norm of the residual vector: 5.60045E-04 Microiteration 6 Norm of the residual vector: 3.68668E-04 Microiteration 7 Norm of the residual vector: 2.07593E-04 Microiteration 8 Norm of the residual vector: 1.59721E-04 Microiteration 9 Norm of the residual vector: 8.34102E-05 Microiteration 10 Norm of the residual vector: 7.92502E-05 Microiteration 11 Norm of the residual vector: 6.48324E-05 Microiteration 12 Norm of the residual vector: 4.93607E-05 Microiteration 13 Norm of the residual vector: 2.16489E-05 Microiteration 14 Norm of the residual vector: 2.46123E-05 Microiteration 15 Norm of the residual vector: 1.71219E-05 Microiteration 16 Norm of the residual vector: 1.42043E-05 Microiteration 17 Norm of the residual vector: 9.67042E-06 Microiteration 18 Norm of the residual vector: 3.84194E-06 Microiteration 19 Norm of the residual vector: 2.37359E-06 Microiteration 20 Norm of the residual vector: 2.42525E-06 Microiteration 21 Norm of the residual vector: 1.03084E-06 Microiteration 22 Norm of the residual vector: 5.12052E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -75.4016701284870123 [AU] SCF energy in microiteration 2 is -75.4017166637747920 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of alpha difference density: 0.00014602901720 RMS of beta difference density: 0.00014602901720 Gap [au]: 0.34072435 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -75.4017166637747920 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.102 Wall time [min]: 0.101 Gradient norm: 7.3057E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 7.30565E-04 Microiteration 2 Norm of the residual vector: 6.75132E-04 Microiteration 3 Norm of the residual vector: 6.33980E-04 Microiteration 4 Norm of the residual vector: 1.74496E-04 Microiteration 5 Norm of the residual vector: 1.01786E-04 Microiteration 6 Norm of the residual vector: 6.70747E-05 Microiteration 7 Norm of the residual vector: 4.49366E-05 Microiteration 8 Norm of the residual vector: 2.08181E-05 Microiteration 9 Norm of the residual vector: 1.47572E-05 Microiteration 10 Norm of the residual vector: 5.29794E-06 Microiteration 11 Norm of the residual vector: 2.37274E-06 Microiteration 12 Norm of the residual vector: 1.22151E-06 Microiteration 13 Norm of the residual vector: 5.95575E-07 Newton-step has converged! ********************************************************************** RMS of alpha difference density: 0.00003804901415 RMS of beta difference density: 0.00003804901415 Gap [au]: 0.34075847 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -75.4017171716392625 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.108 Wall time [min]: 0.108 Gradient norm: 6.0253E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 6.02529E-07 Microiteration 2 Norm of the residual vector: 5.55472E-07 Microiteration 3 Norm of the residual vector: 5.74029E-07 Microiteration 4 Norm of the residual vector: 5.83801E-07 Microiteration 5 Norm of the residual vector: 1.36727E-07 Microiteration 6 Norm of the residual vector: 9.38071E-08 Newton-step has converged! ********************************************************************** RMS of alpha difference density: 0.00000031013149 RMS of beta difference density: 0.00000031013149 Gap [au]: 0.34075844 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -75.4017171716395183 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.112 Wall time [min]: 0.111 Gradient norm: 9.3807E-08 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 9.38070E-08 Newton-step has converged! ********************************************************************** RMS of alpha difference density: 0.00000000000000 RMS of beta difference density: 0.00000000000000 Gap [au]: 0.34075844 ALPHA OCC: 2 0 0 0 0 2 1 1 BETA OCC: 2 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -75.4017171716395183 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 2 0 0 0 0 2 1 1 FINAL BETA OCC: 2 0 0 0 0 2 1 1 ***FINAL HARTREE-FOCK ENERGY: -75.4017171716395183 [AU] Expectation value of S^2: -0.0000 Average multiplicity: 1.0000 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2023-11-17 14:07:37 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri Nov 17 02:07:37 PM EST 2023 Allocated memory: 51200 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 92 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 92 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 92 1 integral transformation ======================================== Fri Nov 17 02:07:47 PM EST 2023 ovirt terminated normally ************************ 2023-11-17 14:07:47 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 2.5435E+10 Probable CPU time per iteration step (hours): 0.25 Required memory (Mbytes): 7178.2 Number of intermediates: 154 Number of intermediates to be stored: 61 Length of intermediate file (Mbytes): 169.7 ************************ 2023-11-17 14:07:47 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 180 Number of alpha electrons: 4 Number of beta electrons: 4 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 108 Number of 2 -fold excitations: 20918 Number of 3 -fold excitations: 1986956 Total number of configurations: 2007983 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 129.1 ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 117.6149 551.2339 Integer: 29.8648 Total: 147.4797 581.0987 ************************ 2023-11-17 14:07:51 ************************* Executing mrcc... ********************************************************************** LR-CCSDT calculation OpenMP parallel version is running. Number of CPU cores: 8 Allocation of 551.2 Mbytes of memory... Number of spinorbitals: 180 Number of alpha electrons: 4 Number of beta electrons: 4 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 108 Number of 2-fold excitations: 20918 Number of 3-fold excitations: 1986956 Total number of determinants: 2007983 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 129.1 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.96692829 CPU time [min]: 0.366 Wall time [min]: 0.218 Iteration 1 CC energy: -75.76059432 Energy decrease: 0.35887715 ====================================================================== Norm of residual vector: 0.48358067 CPU time [min]: 0.610 Wall time [min]: 0.323 Iteration 2 CC energy: -75.71992143 Energy decrease: 0.04067289 ====================================================================== Norm of residual vector: 0.16080567 CPU time [min]: 0.871 Wall time [min]: 0.432 Iteration 3 CC energy: -75.76283061 Energy decrease: 0.04290918 ====================================================================== Norm of residual vector: 0.06931788 CPU time [min]: 1.134 Wall time [min]: 0.543 Iteration 4 CC energy: -75.77838454 Energy decrease: 0.01555393 ====================================================================== Norm of residual vector: 0.04035256 CPU time [min]: 1.398 Wall time [min]: 0.655 Iteration 5 CC energy: -75.78043942 Energy decrease: 0.00205488 ====================================================================== Norm of residual vector: 0.01919829 CPU time [min]: 1.663 Wall time [min]: 0.768 Iteration 6 CC energy: -75.78318728 Energy decrease: 0.00274786 ====================================================================== Norm of residual vector: 0.00827686 CPU time [min]: 1.930 Wall time [min]: 0.882 Iteration 7 CC energy: -75.78403895 Energy decrease: 0.00085167 ====================================================================== Norm of residual vector: 0.00373160 CPU time [min]: 2.198 Wall time [min]: 0.997 Iteration 8 CC energy: -75.78372829 Energy decrease: 0.00031066 ====================================================================== Norm of residual vector: 0.00260888 CPU time [min]: 2.467 Wall time [min]: 1.114 Iteration 9 CC energy: -75.78399279 Energy decrease: 0.00026450 ====================================================================== Norm of residual vector: 0.00191527 CPU time [min]: 2.737 Wall time [min]: 1.232 Iteration 10 CC energy: -75.78421839 Energy decrease: 0.00022560 ====================================================================== Norm of residual vector: 0.00107880 CPU time [min]: 3.011 Wall time [min]: 1.352 Iteration 11 CC energy: -75.78409848 Energy decrease: 0.00011990 ====================================================================== Norm of residual vector: 0.00045540 CPU time [min]: 3.283 Wall time [min]: 1.472 Iteration 12 CC energy: -75.78413502 Energy decrease: 0.00003653 ====================================================================== Norm of residual vector: 0.00013782 CPU time [min]: 3.558 Wall time [min]: 1.593 Iteration 13 CC energy: -75.78414883 Energy decrease: 0.00001381 ====================================================================== Norm of residual vector: 0.00005087 CPU time [min]: 3.833 Wall time [min]: 1.715 Iteration 14 CC energy: -75.78414681 Energy decrease: 0.00000202 ====================================================================== Norm of residual vector: 0.00001881 CPU time [min]: 4.108 Wall time [min]: 1.839 Iteration 15 CC energy: -75.78414592 Energy decrease: 0.00000089 ====================================================================== Norm of residual vector: 0.00000730 CPU time [min]: 4.386 Wall time [min]: 1.964 Iteration 16 CC energy: -75.78414612 Energy decrease: 0.00000020 ====================================================================== Norm of residual vector: 0.00000284 CPU time [min]: 4.665 Wall time [min]: 2.090 Iteration 17 CC energy: -75.78414630 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00000120 CPU time [min]: 4.944 Wall time [min]: 2.217 Iteration 18 CC energy: -75.78414626 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: 0.00000051 CPU time [min]: 5.224 Wall time [min]: 2.345 Iteration 19 CC energy: -75.78414627 Energy decrease: 2.5253E-09 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSDT energy [au]: -75.784146266442 Total MP2 energy [au]: -75.760594322519 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.63354325 Convergence: 1.00000000 CPU time [min]: 5.626 Wall time [min]: 2.495 Iteration 1 CI energy: -75.50979989 Energy decrease: 0.27434637 ====================================================================== Norm of residual vector: 0.59710124 Convergence: 0.15618011 CPU time [min]: 6.040 Wall time [min]: 2.650 Iteration 2 CI energy: -75.51679920 Energy decrease: 0.00699931 ====================================================================== Norm of residual vector: 0.32140076 Convergence: 0.38270072 CPU time [min]: 6.467 Wall time [min]: 2.809 Iteration 3 CI energy: -75.64581116 Energy decrease: 0.12901196 ====================================================================== Norm of residual vector: 0.13016046 Convergence: 0.17114974 CPU time [min]: 6.901 Wall time [min]: 2.972 Iteration 4 CI energy: -75.67586941 Energy decrease: 0.03005825 ====================================================================== Norm of residual vector: 0.12905070 Convergence: 0.00505536 CPU time [min]: 7.340 Wall time [min]: 3.139 Iteration 5 CI energy: -75.67586436 Energy decrease: 0.00000505 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.09846357 Convergence: 0.14658990 CPU time [min]: 7.790 Wall time [min]: 3.310 Iteration 6 CI energy: -75.68212577 Energy decrease: 0.00626141 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06662025 Convergence: 0.07684004 CPU time [min]: 8.246 Wall time [min]: 3.485 Iteration 7 CI energy: -75.68643447 Energy decrease: 0.00430870 ====================================================================== Norm of residual vector: 0.04363393 Convergence: 0.04513201 CPU time [min]: 8.708 Wall time [min]: 3.662 Iteration 8 CI energy: -75.68791198 Energy decrease: 0.00147750 ====================================================================== Norm of residual vector: 0.03579722 Convergence: 0.03056373 CPU time [min]: 9.177 Wall time [min]: 3.844 Iteration 9 CI energy: -75.68876711 Energy decrease: 0.00085513 ====================================================================== Norm of residual vector: 0.02847734 Convergence: 0.02452956 CPU time [min]: 9.651 Wall time [min]: 4.030 Iteration 10 CI energy: -75.68903275 Energy decrease: 0.00026564 ====================================================================== Norm of residual vector: 0.02188599 Convergence: 0.01983618 CPU time [min]: 10.130 Wall time [min]: 4.218 Iteration 11 CI energy: -75.68941125 Energy decrease: 0.00037850 ====================================================================== Norm of residual vector: 0.02812252 Convergence: 0.02767034 CPU time [min]: 10.615 Wall time [min]: 4.411 Iteration 12 CI energy: -75.68951058 Energy decrease: 0.00009934 ====================================================================== Norm of residual vector: 0.01284952 Convergence: 0.01291101 CPU time [min]: 11.108 Wall time [min]: 4.607 Iteration 13 CI energy: -75.68979276 Energy decrease: 0.00028218 ====================================================================== Norm of residual vector: 0.00674943 Convergence: 0.00543680 CPU time [min]: 11.610 Wall time [min]: 4.807 Iteration 14 CI energy: -75.68981442 Energy decrease: 0.00002165 ====================================================================== Norm of residual vector: 0.00473146 Convergence: 0.00230899 CPU time [min]: 12.116 Wall time [min]: 5.010 Iteration 15 CI energy: -75.68981574 Energy decrease: 0.00000132 ====================================================================== Norm of residual vector: 0.00354402 Convergence: 0.00277104 CPU time [min]: 12.632 Wall time [min]: 5.219 Iteration 16 CI energy: -75.68982552 Energy decrease: 0.00000979 ====================================================================== Norm of residual vector: 0.00148404 Convergence: 0.00070588 CPU time [min]: 13.154 Wall time [min]: 5.431 Iteration 17 CI energy: -75.68981790 Energy decrease: 0.00000762 ====================================================================== Norm of residual vector: 0.00052185 Convergence: 0.00060622 CPU time [min]: 13.681 Wall time [min]: 5.646 Iteration 18 CI energy: -75.68981907 Energy decrease: 0.00000117 ====================================================================== Norm of residual vector: 0.01431966 Convergence: 0.00184296 CPU time [min]: 14.214 Wall time [min]: 5.866 Iteration 19 CI energy: -75.68983025 Energy decrease: 0.00001118 ====================================================================== Norm of residual vector: 0.00063914 Convergence: 0.00034754 CPU time [min]: 14.755 Wall time [min]: 6.087 Iteration 20 CI energy: -75.68981724 Energy decrease: 0.00001301 ====================================================================== Norm of residual vector: 0.00082546 Convergence: 0.00024377 CPU time [min]: 15.306 Wall time [min]: 6.314 Iteration 21 CI energy: -75.68981768 Energy decrease: 0.00000044 ====================================================================== Norm of residual vector: 0.00017254 Convergence: 0.00010033 CPU time [min]: 15.858 Wall time [min]: 6.544 Iteration 22 CI energy: -75.68981851 Energy decrease: 0.00000083 ====================================================================== Norm of residual vector: 0.00021219 Convergence: 0.00002552 CPU time [min]: 16.422 Wall time [min]: 6.778 Iteration 23 CI energy: -75.68981890 Energy decrease: 0.00000040 ====================================================================== Norm of residual vector: 0.00002097 Convergence: 0.00001890 CPU time [min]: 16.987 Wall time [min]: 7.014 Iteration 24 CI energy: -75.68981880 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 0.00000760 Convergence: 0.00000739 CPU time [min]: 17.561 Wall time [min]: 7.254 Iteration 25 CI energy: -75.68981885 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00000581 Convergence: 0.00000229 CPU time [min]: 18.144 Wall time [min]: 7.499 Iteration 26 CI energy: -75.68981884 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.4706E-06 CPU time [min]: 18.725 Wall time [min]: 7.746 Iteration 27 CI energy: -75.68981884 Energy decrease: 3.4957E-10 ====================================================================== Iteration has converged in 27 steps. Final results: Total LR-CCSDT energy [au]: -75.689818838012 Excitation energy [eV]: 2.5668 Excitation energy [cm^-1]: 20702.48 Absorption wavelength [nm]: 483.03 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 3 ... ====================================================================== Norm of residual vector: 0.63354325 Convergence: 1.00000000 CPU time [min]: 19.122 Wall time [min]: 7.896 Iteration 1 CI energy: -75.50979989 Energy decrease: 0.27434637 ====================================================================== Norm of residual vector: 0.59710123 Convergence: 0.15618012 CPU time [min]: 19.536 Wall time [min]: 8.050 Iteration 2 CI energy: -75.51679920 Energy decrease: 0.00699931 ====================================================================== Norm of residual vector: 0.32140076 Convergence: 0.38270072 CPU time [min]: 19.964 Wall time [min]: 8.210 Iteration 3 CI energy: -75.64581116 Energy decrease: 0.12901196 ====================================================================== Norm of residual vector: 0.13016046 Convergence: 0.17114974 CPU time [min]: 20.397 Wall time [min]: 8.373 Iteration 4 CI energy: -75.67586941 Energy decrease: 0.03005825 ====================================================================== Norm of residual vector: 0.12905070 Convergence: 0.00505536 CPU time [min]: 20.839 Wall time [min]: 8.540 Iteration 5 CI energy: -75.67586435 Energy decrease: 0.00000505 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.09846358 Convergence: 0.14658989 CPU time [min]: 21.288 Wall time [min]: 8.712 Iteration 6 CI energy: -75.68212577 Energy decrease: 0.00626141 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06662025 Convergence: 0.07684004 CPU time [min]: 21.742 Wall time [min]: 8.886 Iteration 7 CI energy: -75.68643447 Energy decrease: 0.00430870 ====================================================================== Norm of residual vector: 0.04363393 Convergence: 0.04513201 CPU time [min]: 22.206 Wall time [min]: 9.064 Iteration 8 CI energy: -75.68791198 Energy decrease: 0.00147750 ====================================================================== Norm of residual vector: 0.03579722 Convergence: 0.03056373 CPU time [min]: 22.673 Wall time [min]: 9.245 Iteration 9 CI energy: -75.68876711 Energy decrease: 0.00085513 ====================================================================== Norm of residual vector: 0.02847734 Convergence: 0.02452956 CPU time [min]: 23.148 Wall time [min]: 9.430 Iteration 10 CI energy: -75.68903275 Energy decrease: 0.00026564 ====================================================================== Norm of residual vector: 0.02188599 Convergence: 0.01983619 CPU time [min]: 23.630 Wall time [min]: 9.619 Iteration 11 CI energy: -75.68941125 Energy decrease: 0.00037850 ====================================================================== Norm of residual vector: 0.02812252 Convergence: 0.02767034 CPU time [min]: 24.117 Wall time [min]: 9.813 Iteration 12 CI energy: -75.68951058 Energy decrease: 0.00009934 ====================================================================== Norm of residual vector: 0.01284952 Convergence: 0.01291101 CPU time [min]: 24.610 Wall time [min]: 10.009 Iteration 13 CI energy: -75.68979276 Energy decrease: 0.00028218 ====================================================================== Norm of residual vector: 0.00674943 Convergence: 0.00543681 CPU time [min]: 25.111 Wall time [min]: 10.209 Iteration 14 CI energy: -75.68981442 Energy decrease: 0.00002165 ====================================================================== Norm of residual vector: 0.00473146 Convergence: 0.00230899 CPU time [min]: 25.622 Wall time [min]: 10.413 Iteration 15 CI energy: -75.68981574 Energy decrease: 0.00000132 ====================================================================== Norm of residual vector: 0.00354402 Convergence: 0.00277104 CPU time [min]: 26.135 Wall time [min]: 10.621 Iteration 16 CI energy: -75.68982552 Energy decrease: 0.00000979 ====================================================================== Norm of residual vector: 0.00148404 Convergence: 0.00070588 CPU time [min]: 26.653 Wall time [min]: 10.831 Iteration 17 CI energy: -75.68981790 Energy decrease: 0.00000762 ====================================================================== Norm of residual vector: 0.00052185 Convergence: 0.00060622 CPU time [min]: 27.183 Wall time [min]: 11.047 Iteration 18 CI energy: -75.68981907 Energy decrease: 0.00000117 ====================================================================== Norm of residual vector: 0.01431968 Convergence: 0.00184296 CPU time [min]: 27.717 Wall time [min]: 11.264 Iteration 19 CI energy: -75.68983025 Energy decrease: 0.00001118 ====================================================================== Norm of residual vector: 0.00063914 Convergence: 0.00034754 CPU time [min]: 28.258 Wall time [min]: 11.486 Iteration 20 CI energy: -75.68981724 Energy decrease: 0.00001301 ====================================================================== Norm of residual vector: 0.00082546 Convergence: 0.00024377 CPU time [min]: 28.808 Wall time [min]: 11.711 Iteration 21 CI energy: -75.68981768 Energy decrease: 0.00000044 ====================================================================== Norm of residual vector: 0.00017254 Convergence: 0.00010033 CPU time [min]: 29.359 Wall time [min]: 11.939 Iteration 22 CI energy: -75.68981851 Energy decrease: 0.00000083 ====================================================================== Norm of residual vector: 0.00021219 Convergence: 0.00002552 CPU time [min]: 29.917 Wall time [min]: 12.172 Iteration 23 CI energy: -75.68981890 Energy decrease: 0.00000040 ====================================================================== Norm of residual vector: 0.00002097 Convergence: 0.00001890 CPU time [min]: 30.483 Wall time [min]: 12.409 Iteration 24 CI energy: -75.68981880 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 0.00000760 Convergence: 0.00000739 CPU time [min]: 31.054 Wall time [min]: 12.648 Iteration 25 CI energy: -75.68981885 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00000581 Convergence: 0.00000229 CPU time [min]: 31.637 Wall time [min]: 12.893 Iteration 26 CI energy: -75.68981884 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.4706E-06 CPU time [min]: 32.222 Wall time [min]: 13.140 Iteration 27 CI energy: -75.68981884 Energy decrease: 3.4957E-10 ====================================================================== Iteration has converged in 27 steps. Final results: Total LR-CCSDT energy [au]: -75.689818838012 Excitation energy [eV]: 2.5668 Excitation energy [cm^-1]: 20702.48 Absorption wavelength [nm]: 483.03 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 4 ... ====================================================================== Norm of residual vector: 0.65881035 Convergence: 1.00000000 CPU time [min]: 32.620 Wall time [min]: 13.290 Iteration 1 CI energy: -75.25786022 Energy decrease: 0.52628605 ====================================================================== Norm of residual vector: 0.64550327 Convergence: 0.21138819 CPU time [min]: 33.035 Wall time [min]: 13.444 Iteration 2 CI energy: -75.29257022 Energy decrease: 0.03471000 ====================================================================== Norm of residual vector: 0.64496547 Convergence: 0.07468584 CPU time [min]: 33.463 Wall time [min]: 13.603 Iteration 3 CI energy: -75.29459155 Energy decrease: 0.00202133 ====================================================================== Norm of residual vector: 0.55391372 Convergence: 0.34899738 CPU time [min]: 33.899 Wall time [min]: 13.767 Iteration 4 CI energy: -75.36219181 Energy decrease: 0.06760026 ====================================================================== Norm of residual vector: 0.39581553 Convergence: 0.37813983 CPU time [min]: 34.345 Wall time [min]: 13.935 Iteration 5 CI energy: -75.43902994 Energy decrease: 0.07683814 ====================================================================== Norm of residual vector: 0.37138092 Convergence: 0.25361247 CPU time [min]: 34.794 Wall time [min]: 14.106 Iteration 6 CI energy: -75.45821075 Energy decrease: 0.01918081 ====================================================================== Norm of residual vector: 0.27538002 Convergence: 0.28165076 CPU time [min]: 35.249 Wall time [min]: 14.280 Iteration 7 CI energy: -75.49633446 Energy decrease: 0.03812371 ====================================================================== Norm of residual vector: 0.17249597 Convergence: 0.14160907 CPU time [min]: 35.715 Wall time [min]: 14.460 Iteration 8 CI energy: -75.51044902 Energy decrease: 0.01411456 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 4.071379482636197E-003 Norm of residual vector: 0.17481729 Convergence: 0.23953731 CPU time [min]: 36.184 Wall time [min]: 14.642 Iteration 9 CI energy: -75.52821590 Energy decrease: 0.01776689 ====================================================================== Norm of residual vector: 0.13743357 Convergence: 0.02969353 CPU time [min]: 36.657 Wall time [min]: 14.827 Iteration 10 CI energy: -75.51283671 Energy decrease: 0.01537919 ====================================================================== Norm of residual vector: 0.10229573 Convergence: 0.06854974 CPU time [min]: 37.136 Wall time [min]: 15.016 Iteration 11 CI energy: -75.51872959 Energy decrease: 0.00589288 ====================================================================== Norm of residual vector: 0.04430389 Convergence: 0.06696702 CPU time [min]: 37.622 Wall time [min]: 15.208 Iteration 12 CI energy: -75.52906311 Energy decrease: 0.01033352 ====================================================================== Norm of residual vector: 0.45976963 Convergence: 0.24728401 CPU time [min]: 38.119 Wall time [min]: 15.406 Iteration 13 CI energy: -75.44152267 Energy decrease: 0.08754044 ====================================================================== Norm of residual vector: 0.02787849 Convergence: 0.04029860 CPU time [min]: 38.641 Wall time [min]: 15.614 Iteration 14 CI energy: -75.53229003 Energy decrease: 0.09076736 ====================================================================== Norm of residual vector: 0.82759549 Convergence: 0.16768811 CPU time [min]: 39.157 Wall time [min]: 15.821 Iteration 15 CI energy: -75.39427702 Energy decrease: 0.13801301 ====================================================================== Norm of residual vector: 0.73424255 Convergence: 0.21836055 CPU time [min]: 39.677 Wall time [min]: 16.031 Iteration 16 CI energy: -75.40279060 Energy decrease: 0.00851358 ====================================================================== Norm of residual vector: 0.50647209 Convergence: 0.21945518 CPU time [min]: 40.222 Wall time [min]: 16.253 Iteration 17 CI energy: -75.43172661 Energy decrease: 0.02893601 ====================================================================== Norm of residual vector: 0.50173307 Convergence: 0.03922785 CPU time [min]: 40.756 Wall time [min]: 16.471 Iteration 18 CI energy: -75.43199259 Energy decrease: 0.00026598 ====================================================================== Norm of residual vector: 0.43712274 Convergence: 0.11210920 CPU time [min]: 41.299 Wall time [min]: 16.693 Iteration 19 CI energy: -75.43711386 Energy decrease: 0.00512127 ====================================================================== Norm of residual vector: 0.38396692 Convergence: 0.04273855 CPU time [min]: 41.856 Wall time [min]: 16.918 Iteration 20 CI energy: -75.43658850 Energy decrease: 0.00052536 ====================================================================== Norm of residual vector: 0.45580122 Convergence: 0.09451040 CPU time [min]: 42.404 Wall time [min]: 17.145 Iteration 21 CI energy: -75.45538490 Energy decrease: 0.01879640 ====================================================================== Norm of residual vector: 0.45024861 Convergence: 0.04184416 CPU time [min]: 42.957 Wall time [min]: 17.373 Iteration 22 CI energy: -75.45909588 Energy decrease: 0.00371099 ====================================================================== Norm of residual vector: 0.44342288 Convergence: 0.02169312 CPU time [min]: 43.517 Wall time [min]: 17.606 Iteration 23 CI energy: -75.46137346 Energy decrease: 0.00227758 ====================================================================== Norm of residual vector: 0.34940638 Convergence: 0.07144998 CPU time [min]: 44.084 Wall time [min]: 17.841 Iteration 24 CI energy: -75.48460391 Energy decrease: 0.02323045 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 2.091257627707197E-003 Norm of residual vector: 0.12881254 Convergence: 0.02947765 CPU time [min]: 44.660 Wall time [min]: 18.083 Iteration 25 CI energy: -75.51649232 Energy decrease: 0.03188841 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 9.428175356504635E-003 Norm of residual vector: 0.11026513 Convergence: 0.01560044 CPU time [min]: 45.244 Wall time [min]: 18.328 Iteration 26 CI energy: -75.51927953 Energy decrease: 0.00278720 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 1.066713608299346E-002 Norm of residual vector: 0.09812003 Convergence: 0.00596314 CPU time [min]: 45.831 Wall time [min]: 18.576 Iteration 27 CI energy: -75.52103742 Energy decrease: 0.00175789 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 1.385169265415957E-002 Norm of residual vector: 0.06223853 Convergence: 0.01118401 CPU time [min]: 46.425 Wall time [min]: 18.826 Iteration 28 CI energy: -75.52625221 Energy decrease: 0.00521479 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 1.241638201920472E-002 Norm of residual vector: 0.01478783 Convergence: 0.01443652 CPU time [min]: 47.028 Wall time [min]: 19.084 Iteration 29 CI energy: -75.53495137 Energy decrease: 0.00869915 ====================================================================== Norm of residual vector: 0.00568802 Convergence: 0.00575028 CPU time [min]: 47.640 Wall time [min]: 19.345 Iteration 30 CI energy: -75.53279603 Energy decrease: 0.00215534 ====================================================================== Norm of residual vector: 0.00453752 Convergence: 0.00319682 CPU time [min]: 48.254 Wall time [min]: 19.607 Iteration 31 CI energy: -75.53279688 Energy decrease: 0.00000085 ====================================================================== Norm of residual vector: 0.00176740 Convergence: 0.00216205 CPU time [min]: 48.873 Wall time [min]: 19.874 Iteration 32 CI energy: -75.53319280 Energy decrease: 0.00039592 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00089089 Convergence: 0.00105126 CPU time [min]: 49.500 Wall time [min]: 20.144 Iteration 33 CI energy: -75.53331638 Energy decrease: 0.00012358 ====================================================================== Norm of residual vector: 0.00061508 Convergence: 0.00073903 CPU time [min]: 50.134 Wall time [min]: 20.417 Iteration 34 CI energy: -75.53331373 Energy decrease: 0.00000265 ====================================================================== Norm of residual vector: 0.00264376 Convergence: 0.00294184 CPU time [min]: 50.779 Wall time [min]: 20.698 Iteration 35 CI energy: -75.53317921 Energy decrease: 0.00013452 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 1.104700268326095E-003 Norm of residual vector: 0.00739117 Convergence: 0.00250849 CPU time [min]: 51.430 Wall time [min]: 20.982 Iteration 36 CI energy: -75.53360392 Energy decrease: 0.00042472 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00157976 Convergence: 0.00118665 CPU time [min]: 52.088 Wall time [min]: 21.270 Iteration 37 CI energy: -75.53338834 Energy decrease: 0.00021559 ====================================================================== Norm of residual vector: 0.00045571 Convergence: 0.00043344 CPU time [min]: 52.750 Wall time [min]: 21.562 Iteration 38 CI energy: -75.53329630 Energy decrease: 0.00009204 ====================================================================== Norm of residual vector: 0.00052611 Convergence: 0.00034908 CPU time [min]: 53.419 Wall time [min]: 21.855 Iteration 39 CI energy: -75.53327214 Energy decrease: 0.00002416 ====================================================================== Norm of residual vector: 0.00065347 Convergence: 0.00058584 CPU time [min]: 54.098 Wall time [min]: 22.154 Iteration 40 CI energy: -75.53326673 Energy decrease: 0.00000541 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00085747 Convergence: 0.00089482 CPU time [min]: 54.781 Wall time [min]: 22.454 Iteration 41 CI energy: -75.53328460 Energy decrease: 0.00001788 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00194049 Convergence: 0.00209787 CPU time [min]: 55.473 Wall time [min]: 22.759 Iteration 42 CI energy: -75.53331477 Energy decrease: 0.00003017 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00314681 Convergence: 0.00362223 CPU time [min]: 56.173 Wall time [min]: 23.070 Iteration 43 CI energy: -75.53329112 Energy decrease: 0.00002365 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00086139 Convergence: 0.00100044 CPU time [min]: 56.889 Wall time [min]: 23.386 Iteration 44 CI energy: -75.53331421 Energy decrease: 0.00002309 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00042017 Convergence: 0.00048647 CPU time [min]: 57.600 Wall time [min]: 23.703 Iteration 45 CI energy: -75.53329983 Energy decrease: 0.00001438 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00023116 Convergence: 0.00025849 CPU time [min]: 58.324 Wall time [min]: 24.027 Iteration 46 CI energy: -75.53329186 Energy decrease: 0.00000798 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00013468 Convergence: 0.00015590 CPU time [min]: 59.049 Wall time [min]: 24.352 Iteration 47 CI energy: -75.53329313 Energy decrease: 0.00000127 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00008314 Convergence: 0.00009358 CPU time [min]: 59.789 Wall time [min]: 24.683 Iteration 48 CI energy: -75.53329433 Energy decrease: 0.00000120 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00004881 Convergence: 0.00005416 CPU time [min]: 60.528 Wall time [min]: 25.016 Iteration 49 CI energy: -75.53329416 Energy decrease: 0.00000017 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00002553 Convergence: 0.00003072 CPU time [min]: 61.280 Wall time [min]: 25.353 Iteration 50 CI energy: -75.53329403 Energy decrease: 0.00000012 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00001374 Convergence: 0.00001638 CPU time [min]: 62.041 Wall time [min]: 25.695 Iteration 51 CI energy: -75.53329411 Energy decrease: 0.00000008 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00000754 Convergence: 0.00000894 CPU time [min]: 62.806 Wall time [min]: 26.039 Iteration 52 CI energy: -75.53329399 Energy decrease: 0.00000013 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00000372 Convergence: 0.00000439 CPU time [min]: 63.566 Wall time [min]: 26.381 Iteration 53 CI energy: -75.53329398 Energy decrease: 1.8668E-09 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00000179 Convergence: 0.00000218 CPU time [min]: 64.336 Wall time [min]: 26.729 Iteration 54 CI energy: -75.53329407 Energy decrease: 0.00000009 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.0000E+00 Convergence: 1.1723E-06 CPU time [min]: 65.114 Wall time [min]: 27.083 Iteration 55 CI energy: -75.53329406 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 55 steps. Final results: Total LR-CCSDT energy [au]: -75.533294064948 Excitation energy [eV]: 6.8260 Excitation energy [cm^-1]: 55055.70 Absorption wavelength [nm]: 181.63 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 5 ... ====================================================================== Norm of residual vector: 0.57446169 Convergence: 1.00000000 CPU time [min]: 65.515 Wall time [min]: 27.234 Iteration 1 CI energy: -75.19676857 Energy decrease: 0.58737770 ====================================================================== Norm of residual vector: 0.52247178 Convergence: 0.26975787 CPU time [min]: 65.938 Wall time [min]: 27.390 Iteration 2 CI energy: -75.21989309 Energy decrease: 0.02312452 ====================================================================== Norm of residual vector: 0.51575281 Convergence: 0.39666954 CPU time [min]: 66.371 Wall time [min]: 27.551 Iteration 3 CI energy: -75.25842229 Energy decrease: 0.03852920 ====================================================================== Norm of residual vector: 0.55638255 Convergence: 0.29128579 CPU time [min]: 66.809 Wall time [min]: 27.715 Iteration 4 CI energy: -75.26760289 Energy decrease: 0.00918060 ====================================================================== Norm of residual vector: 0.61257684 Convergence: 0.41744801 CPU time [min]: 67.251 Wall time [min]: 27.882 Iteration 5 CI energy: -75.29248747 Energy decrease: 0.02488458 ====================================================================== Norm of residual vector: 0.61486549 Convergence: 0.11802727 CPU time [min]: 67.708 Wall time [min]: 28.056 Iteration 6 CI energy: -75.29584162 Energy decrease: 0.00335415 ====================================================================== Norm of residual vector: 0.50017997 Convergence: 0.13324576 CPU time [min]: 68.167 Wall time [min]: 28.230 Iteration 7 CI energy: -75.24385295 Energy decrease: 0.05198866 ====================================================================== Norm of residual vector: 0.46213039 Convergence: 0.13916599 CPU time [min]: 68.633 Wall time [min]: 28.409 Iteration 8 CI energy: -75.24987580 Energy decrease: 0.00602284 ====================================================================== Norm of residual vector: 0.40258341 Convergence: 0.19590672 CPU time [min]: 69.109 Wall time [min]: 28.593 Iteration 9 CI energy: -75.26209532 Energy decrease: 0.01221952 ====================================================================== Norm of residual vector: 0.34485758 Convergence: 0.30274591 CPU time [min]: 69.585 Wall time [min]: 28.781 Iteration 10 CI energy: -75.30567411 Energy decrease: 0.04357879 ====================================================================== Norm of residual vector: 0.34214102 Convergence: 0.00822217 CPU time [min]: 70.073 Wall time [min]: 28.972 Iteration 11 CI energy: -75.30572683 Energy decrease: 0.00005272 ====================================================================== Norm of residual vector: 0.34010771 Convergence: 0.02042481 CPU time [min]: 70.568 Wall time [min]: 29.166 Iteration 12 CI energy: -75.30589560 Energy decrease: 0.00016877 ====================================================================== Norm of residual vector: 0.36482280 Convergence: 0.12235850 CPU time [min]: 71.069 Wall time [min]: 29.364 Iteration 13 CI energy: -75.30874330 Energy decrease: 0.00284769 ====================================================================== Norm of residual vector: 0.36773294 Convergence: 0.08725950 CPU time [min]: 71.573 Wall time [min]: 29.566 Iteration 14 CI energy: -75.31110827 Energy decrease: 0.00236497 ====================================================================== Norm of residual vector: 0.37762144 Convergence: 0.22688201 CPU time [min]: 72.081 Wall time [min]: 29.768 Iteration 15 CI energy: -75.32902592 Energy decrease: 0.01791765 ====================================================================== Norm of residual vector: 0.33248770 Convergence: 0.16188532 CPU time [min]: 72.598 Wall time [min]: 29.976 Iteration 16 CI energy: -75.28098607 Energy decrease: 0.04803985 ====================================================================== Norm of residual vector: 0.33355680 Convergence: 0.04659271 CPU time [min]: 73.121 Wall time [min]: 30.187 Iteration 17 CI energy: -75.28141997 Energy decrease: 0.00043390 ====================================================================== Norm of residual vector: 0.33568235 Convergence: 0.05402661 CPU time [min]: 73.657 Wall time [min]: 30.406 Iteration 18 CI energy: -75.33777395 Energy decrease: 0.05635398 ====================================================================== Norm of residual vector: 0.43172071 Convergence: 0.09030104 CPU time [min]: 74.196 Wall time [min]: 30.626 Iteration 19 CI energy: -75.31486530 Energy decrease: 0.02290865 ====================================================================== Norm of residual vector: 0.45222798 Convergence: 0.37644432 CPU time [min]: 74.744 Wall time [min]: 30.850 Iteration 20 CI energy: -75.36250493 Energy decrease: 0.04763963 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.30455447 Convergence: 0.21512487 CPU time [min]: 75.293 Wall time [min]: 31.077 Iteration 21 CI energy: -75.25641608 Energy decrease: 0.10608885 ====================================================================== Norm of residual vector: 0.39061674 Convergence: 0.04803261 CPU time [min]: 75.854 Wall time [min]: 31.309 Iteration 22 CI energy: -75.37674241 Energy decrease: 0.12032632 ====================================================================== Norm of residual vector: 0.25259859 Convergence: 0.25371767 CPU time [min]: 76.417 Wall time [min]: 31.543 Iteration 23 CI energy: -75.30015929 Energy decrease: 0.07658311 ====================================================================== Norm of residual vector: 0.21638903 Convergence: 0.14151345 CPU time [min]: 76.992 Wall time [min]: 31.783 Iteration 24 CI energy: -75.31092545 Energy decrease: 0.01076616 ====================================================================== Norm of residual vector: 0.35924632 Convergence: 0.01380277 CPU time [min]: 77.573 Wall time [min]: 32.027 Iteration 25 CI energy: -75.37904347 Energy decrease: 0.06811801 ====================================================================== Norm of residual vector: 0.30997092 Convergence: 0.13154259 CPU time [min]: 78.158 Wall time [min]: 32.272 Iteration 26 CI energy: -75.36468117 Energy decrease: 0.01436229 ====================================================================== Norm of residual vector: 0.37972669 Convergence: 0.22651099 CPU time [min]: 78.749 Wall time [min]: 32.520 Iteration 27 CI energy: -75.44484819 Energy decrease: 0.08016702 ====================================================================== Norm of residual vector: 0.26452708 Convergence: 0.11539112 CPU time [min]: 79.347 Wall time [min]: 32.771 Iteration 28 CI energy: -75.38038278 Energy decrease: 0.06446541 ====================================================================== Norm of residual vector: 0.31466317 Convergence: 0.15398753 CPU time [min]: 79.948 Wall time [min]: 33.028 Iteration 29 CI energy: -75.37930589 Energy decrease: 0.00107689 ====================================================================== Norm of residual vector: 0.24074449 Convergence: 0.00673132 CPU time [min]: 80.553 Wall time [min]: 33.285 Iteration 30 CI energy: -75.32375686 Energy decrease: 0.05554903 ====================================================================== Norm of residual vector: 0.24781769 Convergence: 0.17111630 CPU time [min]: 81.165 Wall time [min]: 33.548 Iteration 31 CI energy: -75.33801077 Energy decrease: 0.01425391 ====================================================================== Norm of residual vector: 0.21631834 Convergence: 0.14180179 CPU time [min]: 81.790 Wall time [min]: 33.817 Iteration 32 CI energy: -75.34554962 Energy decrease: 0.00753884 ====================================================================== Norm of residual vector: 0.20452087 Convergence: 0.09129765 CPU time [min]: 82.419 Wall time [min]: 34.088 Iteration 33 CI energy: -75.34832515 Energy decrease: 0.00277553 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.23853141 Convergence: 0.13238170 CPU time [min]: 83.050 Wall time [min]: 34.361 Iteration 34 CI energy: -75.38022041 Energy decrease: 0.03189526 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.19340131 Convergence: 0.14155706 CPU time [min]: 83.692 Wall time [min]: 34.640 Iteration 35 CI energy: -75.38464917 Energy decrease: 0.00442876 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.18524554 Convergence: 0.04205583 CPU time [min]: 84.352 Wall time [min]: 34.927 Iteration 36 CI energy: -75.38515003 Energy decrease: 0.00050086 ====================================================================== Norm of residual vector: 0.29083708 Convergence: 0.04650937 CPU time [min]: 85.006 Wall time [min]: 35.213 Iteration 37 CI energy: -75.50407258 Energy decrease: 0.11892255 ====================================================================== Norm of residual vector: 0.16016424 Convergence: 0.01142167 CPU time [min]: 85.662 Wall time [min]: 35.500 Iteration 38 CI energy: -75.39408281 Energy decrease: 0.10998977 ====================================================================== Norm of residual vector: 0.20259009 Convergence: 0.01480022 CPU time [min]: 86.327 Wall time [min]: 35.792 Iteration 39 CI energy: -75.55484304 Energy decrease: 0.16076023 ====================================================================== Norm of residual vector: 0.16006265 Convergence: 0.01178581 CPU time [min]: 87.008 Wall time [min]: 36.092 Iteration 40 CI energy: -75.39566921 Energy decrease: 0.15917383 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.11475798 Convergence: 0.05835506 CPU time [min]: 87.692 Wall time [min]: 36.393 Iteration 41 CI energy: -75.40076287 Energy decrease: 0.00509366 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.12085360 Convergence: 0.05128423 CPU time [min]: 88.384 Wall time [min]: 36.701 Iteration 42 CI energy: -75.40205268 Energy decrease: 0.00128981 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08811613 Convergence: 0.09552926 CPU time [min]: 89.080 Wall time [min]: 37.008 Iteration 43 CI energy: -75.41045722 Energy decrease: 0.00840454 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07261545 Convergence: 0.07411575 CPU time [min]: 89.778 Wall time [min]: 37.317 Iteration 44 CI energy: -75.41222525 Energy decrease: 0.00176803 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06457669 Convergence: 0.05905058 CPU time [min]: 90.482 Wall time [min]: 37.631 Iteration 45 CI energy: -75.41347153 Energy decrease: 0.00124628 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.12607105 Convergence: 0.00866104 CPU time [min]: 91.196 Wall time [min]: 37.950 Iteration 46 CI energy: -75.57949563 Energy decrease: 0.16602410 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06136717 Convergence: 0.01512454 CPU time [min]: 91.916 Wall time [min]: 38.273 Iteration 47 CI energy: -75.41475751 Energy decrease: 0.16473812 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.13303945 Convergence: 0.01097766 CPU time [min]: 92.651 Wall time [min]: 38.602 Iteration 48 CI energy: -75.52446479 Energy decrease: 0.10970728 ====================================================================== Norm of residual vector: 0.10473665 Convergence: 0.07385852 CPU time [min]: 93.386 Wall time [min]: 38.931 Iteration 49 CI energy: -75.52768768 Energy decrease: 0.00322290 ====================================================================== Norm of residual vector: 0.05704999 Convergence: 0.06940958 CPU time [min]: 94.128 Wall time [min]: 39.263 Iteration 50 CI energy: -75.53255067 Energy decrease: 0.00486299 ====================================================================== Norm of residual vector: 0.36444036 Convergence: 0.10376434 CPU time [min]: 94.872 Wall time [min]: 39.600 Iteration 51 CI energy: -75.40603752 Energy decrease: 0.12651315 ====================================================================== Norm of residual vector: 0.32034164 Convergence: 0.08638701 CPU time [min]: 95.626 Wall time [min]: 39.941 Iteration 52 CI energy: -75.40999858 Energy decrease: 0.00396105 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.31588823 Convergence: 0.07275140 CPU time [min]: 96.387 Wall time [min]: 40.284 Iteration 53 CI energy: -75.41191699 Energy decrease: 0.00191841 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.23288258 Convergence: 0.08237171 CPU time [min]: 97.150 Wall time [min]: 40.628 Iteration 54 CI energy: -75.41315121 Energy decrease: 0.00123422 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.23478093 Convergence: 0.01195320 CPU time [min]: 97.924 Wall time [min]: 40.978 Iteration 55 CI energy: -75.41330994 Energy decrease: 0.00015873 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.17874307 Convergence: 0.05374128 CPU time [min]: 98.708 Wall time [min]: 41.336 Iteration 56 CI energy: -75.41401312 Energy decrease: 0.00070318 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.14684833 Convergence: 0.02524711 CPU time [min]: 99.487 Wall time [min]: 41.689 Iteration 57 CI energy: -75.31275126 Energy decrease: 0.10126186 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.19275312 Convergence: 0.07980683 CPU time [min]: 100.281 Wall time [min]: 42.053 Iteration 58 CI energy: -75.31859891 Energy decrease: 0.00584765 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.05200178 Convergence: 0.00298445 CPU time [min]: 101.081 Wall time [min]: 42.420 Iteration 59 CI energy: -75.53429326 Energy decrease: 0.21569435 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.21896997 Convergence: 0.06115006 CPU time [min]: 101.892 Wall time [min]: 42.792 Iteration 60 CI energy: -75.31205752 Energy decrease: 0.22223574 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.10561396 Convergence: 0.07896821 CPU time [min]: 102.707 Wall time [min]: 43.167 Iteration 61 CI energy: -75.31766434 Energy decrease: 0.00560681 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08986976 Convergence: 0.05816378 CPU time [min]: 103.532 Wall time [min]: 43.546 Iteration 62 CI energy: -75.31930096 Energy decrease: 0.00163662 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07166034 Convergence: 0.05236090 CPU time [min]: 104.364 Wall time [min]: 43.928 Iteration 63 CI energy: -75.32091784 Energy decrease: 0.00161689 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.17509668 Convergence: 0.00581411 CPU time [min]: 105.198 Wall time [min]: 44.314 Iteration 64 CI energy: -75.38651171 Energy decrease: 0.06559386 ====================================================================== Norm of residual vector: 0.18468398 Convergence: 0.05609871 CPU time [min]: 106.046 Wall time [min]: 44.706 Iteration 65 CI energy: -75.41373348 Energy decrease: 0.02722178 ====================================================================== Norm of residual vector: 0.15222038 Convergence: 0.05218605 CPU time [min]: 106.893 Wall time [min]: 45.098 Iteration 66 CI energy: -75.39097098 Energy decrease: 0.02276251 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.34732620 Convergence: 0.11168999 CPU time [min]: 107.745 Wall time [min]: 45.494 Iteration 67 CI energy: -75.52462402 Energy decrease: 0.13365305 ====================================================================== Norm of residual vector: 0.20941875 Convergence: 0.04244967 CPU time [min]: 108.603 Wall time [min]: 45.892 Iteration 68 CI energy: -75.39331826 Energy decrease: 0.13130576 ====================================================================== Norm of residual vector: 0.21417207 Convergence: 0.02714495 CPU time [min]: 109.474 Wall time [min]: 46.299 Iteration 69 CI energy: -75.39415845 Energy decrease: 0.00084018 ====================================================================== Norm of residual vector: 0.20840898 Convergence: 0.01656655 CPU time [min]: 110.352 Wall time [min]: 46.705 Iteration 70 CI energy: -75.39440954 Energy decrease: 0.00025110 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.34789745 Convergence: 0.10619168 CPU time [min]: 111.232 Wall time [min]: 47.115 Iteration 71 CI energy: -75.39984719 Energy decrease: 0.00543765 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01689939 Convergence: 0.00683828 CPU time [min]: 112.125 Wall time [min]: 47.532 Iteration 72 CI energy: -75.53390754 Energy decrease: 0.13406035 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00954061 Convergence: 0.00687907 CPU time [min]: 113.025 Wall time [min]: 47.953 Iteration 73 CI energy: -75.53391234 Energy decrease: 0.00000480 ====================================================================== Norm of residual vector: 0.04475516 Convergence: 0.02243885 CPU time [min]: 113.927 Wall time [min]: 48.374 Iteration 74 CI energy: -75.53379487 Energy decrease: 0.00011746 ====================================================================== Norm of residual vector: 0.48352636 Convergence: 0.01158405 CPU time [min]: 114.838 Wall time [min]: 48.802 Iteration 75 CI energy: -75.27685759 Energy decrease: 0.25693728 ====================================================================== Norm of residual vector: 0.49026122 Convergence: 0.05985431 CPU time [min]: 115.756 Wall time [min]: 49.235 Iteration 76 CI energy: -75.27821477 Energy decrease: 0.00135718 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.49629981 Convergence: 0.04655614 CPU time [min]: 116.674 Wall time [min]: 49.665 Iteration 77 CI energy: -75.27811195 Energy decrease: 0.00010282 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.49542526 Convergence: 0.04704446 CPU time [min]: 117.602 Wall time [min]: 50.103 Iteration 78 CI energy: -75.27848474 Energy decrease: 0.00037280 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.07753958 Convergence: 0.00593878 CPU time [min]: 118.537 Wall time [min]: 50.543 Iteration 79 CI energy: -75.53409068 Energy decrease: 0.25560594 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.57542914 Convergence: 0.15838626 CPU time [min]: 119.479 Wall time [min]: 50.989 Iteration 80 CI energy: -75.30741420 Energy decrease: 0.22667648 ====================================================================== Norm of residual vector: 0.56827975 Convergence: 0.09014960 CPU time [min]: 120.425 Wall time [min]: 51.438 Iteration 81 CI energy: -75.31031008 Energy decrease: 0.00289588 ====================================================================== Norm of residual vector: 0.54312390 Convergence: 0.09865374 CPU time [min]: 121.394 Wall time [min]: 51.895 Iteration 82 CI energy: -75.31405708 Energy decrease: 0.00374700 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.52155163 Convergence: 0.07896721 CPU time [min]: 122.361 Wall time [min]: 52.353 Iteration 83 CI energy: -75.31559168 Energy decrease: 0.00153459 ====================================================================== Norm of residual vector: 0.53525868 Convergence: 0.04674870 CPU time [min]: 123.336 Wall time [min]: 52.815 Iteration 84 CI energy: -75.31706766 Energy decrease: 0.00147598 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 6.801471816947017E-004 Norm of residual vector: 0.44697560 Convergence: 0.07870369 CPU time [min]: 124.316 Wall time [min]: 53.280 Iteration 85 CI energy: -75.32158673 Energy decrease: 0.00451908 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 2.166145947481451E-004 Norm of residual vector: 0.50695664 Convergence: 0.05134315 CPU time [min]: 125.299 Wall time [min]: 53.747 Iteration 86 CI energy: -75.32219421 Energy decrease: 0.00060747 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 3.367136165428969E-004 Norm of residual vector: 0.50793714 Convergence: 0.00315645 CPU time [min]: 126.291 Wall time [min]: 54.218 Iteration 87 CI energy: -75.32226734 Energy decrease: 0.00007313 ====================================================================== Norm of residual vector: 0.16854817 Convergence: 0.01865817 CPU time [min]: 127.287 Wall time [min]: 54.694 Iteration 88 CI energy: -75.32301660 Energy decrease: 0.00074926 ====================================================================== Norm of residual vector: 0.20452275 Convergence: 0.03996001 CPU time [min]: 128.298 Wall time [min]: 55.174 Iteration 89 CI energy: -75.32335673 Energy decrease: 0.00034014 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.19543780 Convergence: 0.00856147 CPU time [min]: 129.318 Wall time [min]: 55.663 Iteration 90 CI energy: -75.32338944 Energy decrease: 0.00003271 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.34805150 Convergence: 0.04100064 CPU time [min]: 130.341 Wall time [min]: 56.153 Iteration 91 CI energy: -75.32368332 Energy decrease: 0.00029388 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01326128 Convergence: 0.00088445 CPU time [min]: 131.370 Wall time [min]: 56.644 Iteration 92 CI energy: -75.53396752 Energy decrease: 0.21028420 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.29076202 Convergence: 0.06414525 CPU time [min]: 132.400 Wall time [min]: 57.140 Iteration 93 CI energy: -75.37481798 Energy decrease: 0.15914954 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.21570115 Convergence: 0.01882777 CPU time [min]: 133.467 Wall time [min]: 57.654 Iteration 94 CI energy: -75.37035405 Energy decrease: 0.00446393 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.14926226 Convergence: 0.04958434 CPU time [min]: 134.525 Wall time [min]: 58.157 Iteration 95 CI energy: -75.38008300 Energy decrease: 0.00972895 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.08011529 Convergence: 0.04242897 CPU time [min]: 135.568 Wall time [min]: 58.658 Iteration 96 CI energy: -75.38402105 Energy decrease: 0.00393805 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.11826537 Convergence: 0.03901763 CPU time [min]: 136.628 Wall time [min]: 59.171 Iteration 97 CI energy: -75.38627649 Energy decrease: 0.00225544 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.36405875 Convergence: 0.13190748 CPU time [min]: 137.691 Wall time [min]: 59.685 Iteration 98 CI energy: -75.37099286 Energy decrease: 0.01528363 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00239101 Convergence: 0.00006330 CPU time [min]: 138.760 Wall time [min]: 60.199 Iteration 99 CI energy: -75.53393104 Energy decrease: 0.16293818 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00131430 Convergence: 0.00130203 CPU time [min]: 139.837 Wall time [min]: 60.719 Iteration100 CI energy: -75.53392623 Energy decrease: 0.00000481 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.31859004 Convergence: 0.95192315 CPU time [min]: 141.505 Wall time [min]: 61.525 Iteration101 CI energy: -71.74312579 Energy decrease: 3.79080045 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.31882426 Convergence: 0.00030884 CPU time [min]: 143.364 Wall time [min]: 62.416 Iteration102 CI energy: -71.74329117 Energy decrease: 0.00016539 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.31882255 Convergence: 0.00035771 CPU time [min]: 145.099 Wall time [min]: 63.243 Iteration103 CI energy: -71.74329349 Energy decrease: 0.00000232 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.31939436 Convergence: 0.00130076 CPU time [min]: 146.504 Wall time [min]: 63.958 Iteration104 CI energy: -71.74379616 Energy decrease: 0.00050266 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.31962409 Convergence: 0.00094517 CPU time [min]: 148.371 Wall time [min]: 64.872 Iteration105 CI energy: -71.74444684 Energy decrease: 0.00065068 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.31962383 Convergence: 0.00037766 CPU time [min]: 150.197 Wall time [min]: 65.785 Iteration106 CI energy: -71.74444708 Energy decrease: 0.00000024 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32048054 Convergence: 0.00044851 CPU time [min]: 152.127 Wall time [min]: 66.708 Iteration107 CI energy: -71.74527937 Energy decrease: 0.00083229 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32063415 Convergence: 0.00021070 CPU time [min]: 154.045 Wall time [min]: 67.639 Iteration108 CI energy: -71.74560382 Energy decrease: 0.00032444 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32067878 Convergence: 0.00094360 CPU time [min]: 155.912 Wall time [min]: 68.555 Iteration109 CI energy: -71.74578408 Energy decrease: 0.00018026 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32129403 Convergence: 0.00049242 CPU time [min]: 157.716 Wall time [min]: 69.436 Iteration110 CI energy: -71.74718505 Energy decrease: 0.00140097 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32141878 Convergence: 0.00073521 CPU time [min]: 159.626 Wall time [min]: 70.383 Iteration111 CI energy: -71.74754624 Energy decrease: 0.00036120 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32141169 Convergence: 0.00153055 CPU time [min]: 161.551 Wall time [min]: 71.300 Iteration112 CI energy: -71.74755691 Energy decrease: 0.00001067 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32143665 Convergence: 0.00007528 CPU time [min]: 163.487 Wall time [min]: 72.218 Iteration113 CI energy: -71.74756303 Energy decrease: 0.00000612 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32151509 Convergence: 0.00116353 CPU time [min]: 165.419 Wall time [min]: 73.139 Iteration114 CI energy: -71.74768171 Energy decrease: 0.00011868 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32160100 Convergence: 0.00050456 CPU time [min]: 167.337 Wall time [min]: 74.063 Iteration115 CI energy: -71.74797705 Energy decrease: 0.00029534 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32162054 Convergence: 0.00017946 CPU time [min]: 169.075 Wall time [min]: 74.866 Iteration116 CI energy: -71.74802597 Energy decrease: 0.00004892 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32162172 Convergence: 0.00018340 CPU time [min]: 170.146 Wall time [min]: 75.384 Iteration117 CI energy: -71.74802509 Energy decrease: 0.00000089 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32156706 Convergence: 0.00043171 CPU time [min]: 171.224 Wall time [min]: 75.905 Iteration118 CI energy: -71.74844070 Energy decrease: 0.00041562 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32159489 Convergence: 0.00067660 CPU time [min]: 172.306 Wall time [min]: 76.428 Iteration119 CI energy: -71.74844677 Energy decrease: 0.00000607 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32158479 Convergence: 0.00051862 CPU time [min]: 173.379 Wall time [min]: 76.944 Iteration120 CI energy: -71.74854475 Energy decrease: 0.00009798 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32159262 Convergence: 0.00068744 CPU time [min]: 174.466 Wall time [min]: 77.467 Iteration121 CI energy: -71.74854581 Energy decrease: 0.00000106 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32159541 Convergence: 0.00109603 CPU time [min]: 175.555 Wall time [min]: 77.994 Iteration122 CI energy: -71.74854723 Energy decrease: 0.00000142 ====================================================================== Norm of residual vector: 2.32164551 Convergence: 0.00178805 CPU time [min]: 176.670 Wall time [min]: 78.521 Iteration123 CI energy: -71.74939259 Energy decrease: 0.00084536 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32259281 Convergence: 0.00005210 CPU time [min]: 177.748 Wall time [min]: 79.041 Iteration124 CI energy: -71.75024320 Energy decrease: 0.00085062 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32356345 Convergence: 0.00063689 CPU time [min]: 179.082 Wall time [min]: 79.712 Iteration125 CI energy: -71.75102525 Energy decrease: 0.00078205 ====================================================================== Norm of residual vector: 2.32364014 Convergence: 0.00082717 CPU time [min]: 180.676 Wall time [min]: 80.435 Iteration126 CI energy: -71.75116712 Energy decrease: 0.00014187 ====================================================================== Norm of residual vector: 2.32375033 Convergence: 0.00107799 CPU time [min]: 182.307 Wall time [min]: 81.167 Iteration127 CI energy: -71.75170832 Energy decrease: 0.00054119 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32410449 Convergence: 0.00012965 CPU time [min]: 184.103 Wall time [min]: 81.985 Iteration128 CI energy: -71.75321748 Energy decrease: 0.00150917 ====================================================================== Norm of residual vector: 2.32392309 Convergence: 0.00003522 CPU time [min]: 185.879 Wall time [min]: 82.783 Iteration129 CI energy: -71.75333064 Energy decrease: 0.00011315 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32480594 Convergence: 0.00009485 CPU time [min]: 187.525 Wall time [min]: 83.552 Iteration130 CI energy: -71.75485269 Energy decrease: 0.00152205 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32481147 Convergence: 0.00083506 CPU time [min]: 189.121 Wall time [min]: 84.283 Iteration131 CI energy: -71.75487493 Energy decrease: 0.00002224 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32503633 Convergence: 0.00149535 CPU time [min]: 190.812 Wall time [min]: 85.047 Iteration132 CI energy: -71.75545043 Energy decrease: 0.00057549 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32590025 Convergence: 0.00140065 CPU time [min]: 192.459 Wall time [min]: 85.835 Iteration133 CI energy: -71.75605410 Energy decrease: 0.00060367 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32580784 Convergence: 0.00043897 CPU time [min]: 193.966 Wall time [min]: 86.510 Iteration134 CI energy: -71.75611078 Energy decrease: 0.00005668 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32638462 Convergence: 0.00046010 CPU time [min]: 195.854 Wall time [min]: 87.409 Iteration135 CI energy: -71.75783589 Energy decrease: 0.00172511 ====================================================================== Norm of residual vector: 2.32600012 Convergence: 0.00043944 CPU time [min]: 197.884 Wall time [min]: 88.367 Iteration136 CI energy: -71.75822001 Energy decrease: 0.00038412 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32671365 Convergence: 0.00013647 CPU time [min]: 199.992 Wall time [min]: 89.436 Iteration137 CI energy: -71.76131843 Energy decrease: 0.00309842 ====================================================================== Norm of residual vector: 2.32685489 Convergence: 0.00050062 CPU time [min]: 202.163 Wall time [min]: 90.519 Iteration138 CI energy: -71.76535550 Energy decrease: 0.00403706 ====================================================================== Norm of residual vector: 2.32924133 Convergence: 0.00076544 CPU time [min]: 204.218 Wall time [min]: 91.567 Iteration139 CI energy: -71.77289918 Energy decrease: 0.00754368 ====================================================================== Norm of residual vector: 2.32956401 Convergence: 0.00212853 CPU time [min]: 206.355 Wall time [min]: 92.672 Iteration140 CI energy: -71.77305332 Energy decrease: 0.00015414 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.32963597 Convergence: 0.00031876 CPU time [min]: 208.447 Wall time [min]: 93.714 Iteration141 CI energy: -71.77308643 Energy decrease: 0.00003311 ====================================================================== Norm of residual vector: 2.33046243 Convergence: 0.00083806 CPU time [min]: 210.556 Wall time [min]: 94.738 Iteration142 CI energy: -71.77431481 Energy decrease: 0.00122838 ====================================================================== Norm of residual vector: 2.33066606 Convergence: 0.00219337 CPU time [min]: 212.932 Wall time [min]: 96.148 Iteration143 CI energy: -71.77455793 Energy decrease: 0.00024312 ====================================================================== Norm of residual vector: 2.33165424 Convergence: 0.00172423 CPU time [min]: 215.177 Wall time [min]: 97.420 Iteration144 CI energy: -71.77592164 Energy decrease: 0.00136370 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.33231282 Convergence: 0.00018220 CPU time [min]: 217.304 Wall time [min]: 98.486 Iteration145 CI energy: -71.77722069 Energy decrease: 0.00129905 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.33332947 Convergence: 0.00144783 CPU time [min]: 219.405 Wall time [min]: 99.528 Iteration146 CI energy: -71.77931068 Energy decrease: 0.00209000 ====================================================================== Norm of residual vector: 2.33347545 Convergence: 0.00140103 CPU time [min]: 221.554 Wall time [min]: 100.624 Iteration147 CI energy: -71.77934370 Energy decrease: 0.00003302 ====================================================================== Norm of residual vector: 2.33504781 Convergence: 0.00136964 CPU time [min]: 223.784 Wall time [min]: 101.751 Iteration148 CI energy: -71.78233866 Energy decrease: 0.00299496 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.33655603 Convergence: 0.00029085 CPU time [min]: 226.105 Wall time [min]: 102.890 Iteration149 CI energy: -71.78323412 Energy decrease: 0.00089546 ====================================================================== Norm of residual vector: 2.33838758 Convergence: 0.00079259 CPU time [min]: 228.177 Wall time [min]: 103.900 Iteration150 CI energy: -71.78451303 Energy decrease: 0.00127891 ====================================================================== Norm of residual vector: 2.33919537 Convergence: 0.00089187 CPU time [min]: 230.372 Wall time [min]: 104.988 Iteration151 CI energy: -71.78531877 Energy decrease: 0.00080574 ====================================================================== Norm of residual vector: 2.33982881 Convergence: 0.00088932 CPU time [min]: 232.442 Wall time [min]: 105.996 Iteration152 CI energy: -71.78601819 Energy decrease: 0.00069942 ====================================================================== Norm of residual vector: 2.33990877 Convergence: 0.00033104 CPU time [min]: 234.501 Wall time [min]: 107.024 Iteration153 CI energy: -71.78600495 Energy decrease: 0.00001324 ====================================================================== Norm of residual vector: 2.34044444 Convergence: 0.00024413 CPU time [min]: 236.580 Wall time [min]: 108.060 Iteration154 CI energy: -71.78634212 Energy decrease: 0.00033716 ====================================================================== Norm of residual vector: 2.34183457 Convergence: 0.00124486 CPU time [min]: 238.681 Wall time [min]: 109.108 Iteration155 CI energy: -71.78812686 Energy decrease: 0.00178474 ====================================================================== Norm of residual vector: 2.34183550 Convergence: 0.00033442 CPU time [min]: 240.859 Wall time [min]: 110.181 Iteration156 CI energy: -71.78812623 Energy decrease: 0.00000063 ====================================================================== Norm of residual vector: 2.34380449 Convergence: 0.00021468 CPU time [min]: 242.957 Wall time [min]: 111.183 Iteration157 CI energy: -71.79109202 Energy decrease: 0.00296579 ====================================================================== Norm of residual vector: 2.34490762 Convergence: 0.00063102 CPU time [min]: 244.973 Wall time [min]: 112.179 Iteration158 CI energy: -71.79241852 Energy decrease: 0.00132650 ====================================================================== Norm of residual vector: 2.34507652 Convergence: 0.00043001 CPU time [min]: 247.024 Wall time [min]: 113.174 Iteration159 CI energy: -71.79278450 Energy decrease: 0.00036598 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.34511990 Convergence: 0.00120173 CPU time [min]: 249.124 Wall time [min]: 114.204 Iteration160 CI energy: -71.79278447 Energy decrease: 0.00000003 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 2.34533288 Convergence: 0.00079771 CPU time [min]: 251.155 Wall time [min]: 115.189 Iteration161 CI energy: -71.79302645 Energy decrease: 0.00024197 ====================================================================== Norm of residual vector: 2.34557129 Convergence: 0.00033630 CPU time [min]: 253.168 Wall time [min]: 116.163 Iteration162 CI energy: -71.79327409 Energy decrease: 0.00024764 ====================================================================== Norm of residual vector: 2.34573507 Convergence: 0.00007943 CPU time [min]: 255.088 Wall time [min]: 117.045 Iteration163 CI energy: -71.79336188 Energy decrease: 0.00008779 ====================================================================== Norm of residual vector: 2.34565940 Convergence: 0.00011072 CPU time [min]: 256.783 Wall time [min]: 117.797 Iteration164 CI energy: -71.79358730 Energy decrease: 0.00022542 ====================================================================== Norm of residual vector: 2.34532966 Convergence: 0.00096501 CPU time [min]: 258.669 Wall time [min]: 118.640 Iteration165 CI energy: -71.79377852 Energy decrease: 0.00019121 ====================================================================== Norm of residual vector: 2.34548504 Convergence: 0.00166116 CPU time [min]: 260.275 Wall time [min]: 119.391 Iteration166 CI energy: -71.79403948 Energy decrease: 0.00026097 ====================================================================== Norm of residual vector: 2.34670788 Convergence: 0.00128414 CPU time [min]: 261.678 Wall time [min]: 120.005 Iteration167 CI energy: -71.79499778 Energy decrease: 0.00095830 ====================================================================== Norm of residual vector: 2.35295726 Convergence: 0.00086549 CPU time [min]: 263.289 Wall time [min]: 120.767 Iteration168 CI energy: -71.81454275 Energy decrease: 0.01954497 ====================================================================== Norm of residual vector: 2.35323537 Convergence: 0.00010338 CPU time [min]: 265.250 Wall time [min]: 121.690 Iteration169 CI energy: -71.81497888 Energy decrease: 0.00043613 ====================================================================== Norm of residual vector: 2.35493511 Convergence: 0.00060562 CPU time [min]: 267.243 Wall time [min]: 122.642 Iteration170 CI energy: -71.81881553 Energy decrease: 0.00383665 ====================================================================== Norm of residual vector: 2.35497029 Convergence: 0.00074845 CPU time [min]: 269.107 Wall time [min]: 123.448 Iteration171 CI energy: -71.81912021 Energy decrease: 0.00030469 ====================================================================== Norm of residual vector: 2.35585471 Convergence: 0.00010043 CPU time [min]: 270.736 Wall time [min]: 124.211 Iteration172 CI energy: -71.82094455 Energy decrease: 0.00182434 ====================================================================== Norm of residual vector: 2.35568001 Convergence: 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[min]: 280.664 Wall time [min]: 128.920 Iteration177 CI energy: -71.82658798 Energy decrease: 0.00014698 ====================================================================== Norm of residual vector: 2.35596931 Convergence: 0.00015521 CPU time [min]: 282.523 Wall time [min]: 129.732 Iteration178 CI energy: -71.82659754 Energy decrease: 0.00000956 ====================================================================== Norm of residual vector: 2.35705349 Convergence: 0.00007755 CPU time [min]: 284.113 Wall time [min]: 130.474 Iteration179 CI energy: -71.82839801 Energy decrease: 0.00180047 ====================================================================== Norm of residual vector: 2.36749519 Convergence: 0.00011864 CPU time [min]: 286.091 Wall time [min]: 131.415 Iteration180 CI energy: -71.84822688 Energy decrease: 0.01982887 ====================================================================== Norm of residual vector: 2.36753472 Convergence: 0.00070997 CPU time [min]: 288.099 Wall 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Iteration185 CI energy: -71.85358261 Energy decrease: 0.00000343 ====================================================================== Norm of residual vector: 2.36987292 Convergence: 0.00000791 CPU time [min]: 296.194 Wall time [min]: 135.974 Iteration186 CI energy: -71.85357499 Energy decrease: 0.00000762 ====================================================================== Norm of residual vector: 2.37021045 Convergence: 0.00050838 CPU time [min]: 297.557 Wall time [min]: 136.576 Iteration187 CI energy: -71.85556441 Energy decrease: 0.00198941 ====================================================================== Norm of residual vector: 2.37669637 Convergence: 0.00020190 CPU time [min]: 298.914 Wall time [min]: 137.176 Iteration188 CI energy: -71.86674888 Energy decrease: 0.01118447 ====================================================================== Norm of residual vector: 2.37696126 Convergence: 0.00013550 CPU time [min]: 300.267 Wall time [min]: 137.768 Iteration189 CI energy: -71.86750881 Energy decrease: 0.00075993 ====================================================================== Norm of residual vector: 2.38088742 Convergence: 0.00128924 CPU time [min]: 301.624 Wall time [min]: 138.362 Iteration190 CI energy: -71.87550540 Energy decrease: 0.00799659 ====================================================================== Norm of residual vector: 2.38111072 Convergence: 0.00049053 CPU time [min]: 302.987 Wall time [min]: 138.965 Iteration191 CI energy: -71.87575490 Energy decrease: 0.00024950 ====================================================================== Norm of residual vector: 2.38155746 Convergence: 0.00059616 CPU time [min]: 304.225 Wall time [min]: 139.526 Iteration192 CI energy: -71.87611424 Energy decrease: 0.00035934 ====================================================================== Norm of residual vector: 2.39027026 Convergence: 0.00030201 CPU time [min]: 305.468 Wall time [min]: 140.085 Iteration193 CI energy: -71.91848461 Energy decrease: 0.04237038 ====================================================================== Norm of residual vector: 2.39131061 Convergence: 0.00054341 CPU time [min]: 306.712 Wall time [min]: 140.644 Iteration194 CI energy: -71.92044872 Energy decrease: 0.00196411 ====================================================================== Norm of residual vector: 2.39239945 Convergence: 0.00055289 CPU time [min]: 307.960 Wall time [min]: 141.205 Iteration195 CI energy: -71.92159944 Energy decrease: 0.00115072 ====================================================================== Norm of residual vector: 2.39346314 Convergence: 0.00006637 CPU time [min]: 309.203 Wall time [min]: 141.766 Iteration196 CI energy: -71.92209595 Energy decrease: 0.00049651 ====================================================================== Norm of residual vector: 2.39488139 Convergence: 0.00082786 CPU time [min]: 310.457 Wall time [min]: 142.326 Iteration197 CI energy: -71.92468682 Energy decrease: 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====================================================================== Norm of residual vector: 4.11905309 Convergence: 0.00343197 CPU time [min]: 316.676 Wall time [min]: 145.136 Iteration202 CI energy: -67.60165084 Energy decrease: 0.00010098 ====================================================================== Norm of residual vector: 4.11914945 Convergence: 0.00446408 CPU time [min]: 317.924 Wall time [min]: 145.698 Iteration203 CI energy: -67.60182163 Energy decrease: 0.00017079 ====================================================================== Norm of residual vector: 4.11916113 Convergence: 0.00157685 CPU time [min]: 319.183 Wall time [min]: 146.261 Iteration204 CI energy: -67.60184307 Energy decrease: 0.00002144 ====================================================================== Norm of residual vector: 4.11917823 Convergence: 0.00184278 CPU time [min]: 320.467 Wall time [min]: 146.829 Iteration205 CI energy: -67.60187235 Energy decrease: 0.00002928 ====================================================================== Norm of residual vector: 4.11918750 Convergence: 0.00136662 CPU time [min]: 321.604 Wall time [min]: 147.368 Iteration206 CI energy: -67.60188842 Energy decrease: 0.00001607 ====================================================================== Norm of residual vector: 4.11920730 Convergence: 0.00205418 CPU time [min]: 322.771 Wall time [min]: 147.904 Iteration207 CI energy: -67.60192434 Energy decrease: 0.00003593 ====================================================================== Norm of residual vector: 4.11920779 Convergence: 0.00030477 CPU time [min]: 323.894 Wall time [min]: 148.430 Iteration208 CI energy: -67.60192512 Energy decrease: 0.00000078 ====================================================================== Norm of residual vector: 4.11922401 Convergence: 0.00191899 CPU time [min]: 325.111 Wall time [min]: 148.984 Iteration209 CI energy: -67.60195375 Energy decrease: 0.00002863 ====================================================================== Norm of residual vector: 4.11925441 Convergence: 0.00255006 CPU time [min]: 326.338 Wall time [min]: 149.541 Iteration210 CI energy: -67.60200752 Energy decrease: 0.00005377 ====================================================================== Norm of residual vector: 4.11925592 Convergence: 0.00054328 CPU time [min]: 327.568 Wall time [min]: 150.095 Iteration211 CI energy: -67.60201003 Energy decrease: 0.00000251 ====================================================================== Norm of residual vector: 4.11925588 Convergence: 0.00003103 CPU time [min]: 328.802 Wall time [min]: 150.653 Iteration212 CI energy: -67.60200992 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 4.11933412 Convergence: 0.00391958 CPU time [min]: 330.053 Wall time [min]: 151.215 Iteration213 CI energy: -67.60214170 Energy decrease: 0.00013177 ====================================================================== Norm of residual vector: 4.11933405 Convergence: 0.00013288 CPU time [min]: 331.307 Wall time [min]: 151.777 Iteration214 CI energy: -67.60214140 Energy decrease: 0.00000030 ====================================================================== Norm of residual vector: 4.11936695 Convergence: 0.00254814 CPU time [min]: 332.543 Wall time [min]: 152.332 Iteration215 CI energy: -67.60219729 Energy decrease: 0.00005590 ====================================================================== Norm of residual vector: 4.11938624 Convergence: 0.00194203 CPU time [min]: 333.773 Wall time [min]: 152.888 Iteration216 CI energy: -67.60222979 Energy decrease: 0.00003250 ====================================================================== Norm of residual vector: 4.11938624 Convergence: 0.00006642 CPU time [min]: 335.014 Wall time [min]: 153.447 Iteration217 CI energy: -67.60222966 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 4.11941428 Convergence: 0.00234973 CPU time [min]: 336.262 Wall time [min]: 154.009 Iteration218 CI energy: -67.60227713 Energy decrease: 0.00004747 ====================================================================== Norm of residual vector: 4.11941423 Convergence: 0.00012990 CPU time [min]: 337.512 Wall time [min]: 154.572 Iteration219 CI energy: -67.60227673 Energy decrease: 0.00000040 ====================================================================== Norm of residual vector: 4.11941723 Convergence: 0.00080956 CPU time [min]: 338.767 Wall time [min]: 155.132 Iteration220 CI energy: -67.60228111 Energy decrease: 0.00000439 ====================================================================== Norm of residual vector: 4.11941946 Convergence: 0.00070526 CPU time [min]: 340.013 Wall time [min]: 155.696 Iteration221 CI energy: -67.60228501 Energy decrease: 0.00000389 ====================================================================== Norm of residual vector: 4.11942228 Convergence: 0.00073983 CPU time [min]: 341.262 Wall time [min]: 156.266 Iteration222 CI energy: -67.60228939 Energy decrease: 0.00000438 ====================================================================== Norm of residual vector: 4.11942819 Convergence: 0.00110959 CPU time [min]: 342.505 Wall time [min]: 156.828 Iteration223 CI energy: -67.60229817 Energy decrease: 0.00000878 ====================================================================== Norm of residual vector: 4.11942909 Convergence: 0.00046020 CPU time [min]: 343.753 Wall time [min]: 157.391 Iteration224 CI energy: -67.60229992 Energy decrease: 0.00000175 ====================================================================== Norm of residual vector: 4.11943301 Convergence: 0.00086105 CPU time [min]: 345.000 Wall time [min]: 157.953 Iteration225 CI energy: -67.60230589 Energy decrease: 0.00000598 ====================================================================== Norm of residual vector: 4.11945203 Convergence: 0.00193055 CPU time [min]: 346.254 Wall time [min]: 158.518 Iteration226 CI energy: -67.60233782 Energy decrease: 0.00003193 ====================================================================== Norm of residual vector: 4.11945202 Convergence: 0.00013368 CPU time [min]: 347.534 Wall time [min]: 159.094 Iteration227 CI energy: -67.60233773 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 4.11945626 Convergence: 0.00094445 CPU time [min]: 348.738 Wall time [min]: 159.636 Iteration228 CI energy: -67.60234531 Energy decrease: 0.00000758 ====================================================================== Norm of residual vector: 4.11946567 Convergence: 0.00136387 CPU time [min]: 349.910 Wall time [min]: 160.172 Iteration229 CI energy: -67.60236117 Energy decrease: 0.00001586 ====================================================================== Norm of residual vector: 4.11946568 Convergence: 0.00002072 CPU time [min]: 351.008 Wall time [min]: 160.689 Iteration230 CI energy: -67.60236117 Energy decrease: 1.5554E-09 ====================================================================== Norm of residual vector: 4.11946683 Convergence: 0.00050437 CPU time [min]: 352.120 Wall time [min]: 161.218 Iteration231 CI energy: -67.60236328 Energy decrease: 0.00000211 ====================================================================== Norm of residual vector: 4.11949181 Convergence: 0.00221990 CPU time [min]: 353.348 Wall time [min]: 161.773 Iteration232 CI energy: -67.60240529 Energy decrease: 0.00004201 ====================================================================== Norm of residual vector: 4.11949947 Convergence: 0.00127774 CPU time [min]: 354.583 Wall time [min]: 162.331 Iteration233 CI energy: -67.60241815 Energy decrease: 0.00001286 ====================================================================== Norm of residual vector: 4.11952537 Convergence: 0.00225816 CPU time [min]: 355.817 Wall time [min]: 162.887 Iteration234 CI energy: -67.60246179 Energy decrease: 0.00004364 ====================================================================== Norm of residual vector: 4.11953214 Convergence: 0.00113807 CPU time [min]: 357.054 Wall time [min]: 163.445 Iteration235 CI energy: -67.60247284 Energy decrease: 0.00001104 ====================================================================== Norm of residual vector: 4.11954450 Convergence: 0.00161170 CPU time [min]: 358.296 Wall time [min]: 164.006 Iteration236 CI energy: -67.60249520 Energy decrease: 0.00002236 ====================================================================== Norm of residual vector: 4.11954458 Convergence: 0.00036944 CPU time [min]: 359.538 Wall time [min]: 164.564 Iteration237 CI energy: -67.60249522 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 4.11956270 Convergence: 0.00192556 CPU time [min]: 360.779 Wall time [min]: 165.122 Iteration238 CI energy: -67.60252711 Energy decrease: 0.00003189 ====================================================================== Norm of residual vector: 4.11956296 Convergence: 0.00023448 CPU time [min]: 362.022 Wall time [min]: 165.680 Iteration239 CI energy: -67.60252756 Energy decrease: 0.00000045 ====================================================================== Norm of residual vector: 4.11957539 Convergence: 0.00158972 CPU time [min]: 363.275 Wall time [min]: 166.249 Iteration240 CI energy: -67.60254925 Energy decrease: 0.00002169 ====================================================================== Norm of residual vector: 4.11957561 Convergence: 0.00018658 CPU time [min]: 364.513 Wall time [min]: 166.808 Iteration241 CI energy: -67.60254954 Energy decrease: 0.00000029 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====================================================================== Norm of residual vector: 8.38484310 Convergence: 0.00064749 CPU time [min]: 497.171 Wall time [min]: 229.289 Iteration362 CI energy: -59.04440349 Energy decrease: 0.00004500 ====================================================================== Norm of residual vector: 8.38480802 Convergence: 0.00057493 CPU time [min]: 498.217 Wall time [min]: 229.792 Iteration363 CI energy: -59.04437937 Energy decrease: 0.00002412 ====================================================================== Norm of residual vector: 8.38475012 Convergence: 0.00009236 CPU time [min]: 499.267 Wall time [min]: 230.292 Iteration364 CI energy: -59.04434071 Energy decrease: 0.00003866 ====================================================================== Norm of residual vector: 8.38477271 Convergence: 0.00122825 CPU time [min]: 500.309 Wall time [min]: 230.791 Iteration365 CI energy: -59.04436435 Energy decrease: 0.00002364 ====================================================================== Norm of residual vector: 8.38473203 Convergence: 0.00143413 CPU time [min]: 501.350 Wall time [min]: 231.288 Iteration366 CI energy: -59.04435432 Energy decrease: 0.00001003 ====================================================================== Norm of residual vector: 8.38474145 Convergence: 0.00084931 CPU time [min]: 502.403 Wall time [min]: 231.793 Iteration367 CI energy: -59.04436636 Energy decrease: 0.00001204 ====================================================================== Norm of residual vector: 8.38474172 Convergence: 0.00011147 CPU time [min]: 503.452 Wall time [min]: 232.293 Iteration368 CI energy: -59.04435489 Energy decrease: 0.00001147 ====================================================================== Norm of residual vector: 8.38477009 Convergence: 0.00152992 CPU time [min]: 504.498 Wall time [min]: 232.796 Iteration369 CI energy: -59.04438795 Energy decrease: 0.00003305 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Norm of residual vector: 24.55019739 Convergence: 0.01927798 CPU time [min]: 963.910 Wall time [min]: 452.653 Iteration808 CI energy: -26.65207402 Energy decrease: 0.00206873 ====================================================================== Norm of residual vector: 25.78723935 Convergence: 0.05672383 CPU time [min]: 964.952 Wall time [min]: 453.150 Iteration809 CI energy: -25.98873923 Energy decrease: 0.66333479 ====================================================================== Norm of residual vector: 26.42151195 Convergence: 0.22587690 CPU time [min]: 965.992 Wall time [min]: 453.650 Iteration810 CI energy: -25.67608627 Energy decrease: 0.31265296 ====================================================================== Norm of residual vector: 24.93893614 Convergence: 0.23222319 CPU time [min]: 967.042 Wall time [min]: 454.155 Iteration811 CI energy: -26.18198519 Energy decrease: 0.50589892 ====================================================================== Norm of residual 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Energy decrease: 0.00000022 ====================================================================== Norm of residual vector: 7.15843991 Convergence: 0.00011590 CPU time [min]: 1006.764 Wall time [min]: 473.157 Iteration849 CI energy: -51.67218494 Energy decrease: 0.00000016 ====================================================================== Norm of residual vector: 7.15842541 Convergence: 0.00009277 CPU time [min]: 1007.809 Wall time [min]: 473.656 Iteration850 CI energy: -51.67218470 Energy decrease: 0.00000023 ====================================================================== Norm of residual vector: 7.15846893 Convergence: 0.00013252 CPU time [min]: 1008.862 Wall time [min]: 474.162 Iteration851 CI energy: -51.67218497 Energy decrease: 0.00000026 ====================================================================== Norm of residual vector: 7.15846596 Convergence: 0.00009916 CPU time [min]: 1009.903 Wall time [min]: 474.660 Iteration852 CI energy: -51.67218449 Energy decrease: 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====================================================================== Norm of residual vector: 7.15869670 Convergence: 0.00018583 CPU time [min]: 1019.358 Wall time [min]: 479.184 Iteration861 CI energy: -51.67218527 Energy decrease: 0.00000038 ====================================================================== Norm of residual vector: 7.15867316 Convergence: 0.00023075 CPU time [min]: 1020.412 Wall time [min]: 479.688 Iteration862 CI energy: -51.67218658 Energy decrease: 0.00000131 ====================================================================== Norm of residual vector: 7.15873040 Convergence: 0.00002416 CPU time [min]: 1021.459 Wall time [min]: 480.189 Iteration863 CI energy: -51.67218656 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 7.15852454 Convergence: 0.00004095 CPU time [min]: 1022.499 Wall time [min]: 480.683 Iteration864 CI energy: -51.67218559 Energy decrease: 0.00000098 ====================================================================== Norm of residual vector: 7.15874870 Convergence: 0.00023590 CPU time [min]: 1023.547 Wall time [min]: 481.186 Iteration865 CI energy: -51.67218667 Energy decrease: 0.00000108 ====================================================================== Norm of residual vector: 7.15868973 Convergence: 0.00009718 CPU time [min]: 1024.595 Wall time [min]: 481.687 Iteration866 CI energy: -51.67218657 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 7.15872908 Convergence: 0.00010368 CPU time [min]: 1025.637 Wall time [min]: 482.186 Iteration867 CI energy: -51.67218683 Energy decrease: 0.00000027 ====================================================================== Norm of residual vector: 7.15867373 Convergence: 0.00001614 CPU time [min]: 1026.686 Wall time [min]: 482.689 Iteration868 CI energy: -51.67218644 Energy decrease: 0.00000039 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 7.15851272 Convergence: 0.00009854 CPU time [min]: 1027.732 Wall time [min]: 483.190 Iteration869 CI energy: -51.67218580 Energy decrease: 0.00000064 ====================================================================== Norm of residual vector: 7.15860324 Convergence: 0.00018619 CPU time [min]: 1028.779 Wall time [min]: 483.693 Iteration870 CI energy: -51.67218357 Energy decrease: 0.00000223 ====================================================================== Norm of residual vector: 7.15713857 Convergence: 0.00154261 CPU time [min]: 1029.829 Wall time [min]: 484.196 Iteration871 CI energy: -51.67224097 Energy decrease: 0.00005740 ====================================================================== Norm of residual vector: 7.15785433 Convergence: 0.00040242 CPU time [min]: 1030.874 Wall time [min]: 484.696 Iteration872 CI energy: -51.67224495 Energy decrease: 0.00000397 ====================================================================== Norm of residual 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Convergence: 0.00013456 CPU time [min]: 1040.286 Wall time [min]: 489.194 Iteration881 CI energy: -51.67224482 Energy decrease: 0.00000026 ====================================================================== Norm of residual vector: 7.15786958 Convergence: 0.00009284 CPU time [min]: 1041.330 Wall time [min]: 489.696 Iteration882 CI energy: -51.67224491 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 7.15784834 Convergence: 0.00006394 CPU time [min]: 1042.376 Wall time [min]: 490.200 Iteration883 CI energy: -51.67224470 Energy decrease: 0.00000021 ====================================================================== Norm of residual vector: 7.15778857 Convergence: 0.00012462 CPU time [min]: 1043.428 Wall time [min]: 490.702 Iteration884 CI energy: -51.67224489 Energy decrease: 0.00000019 ====================================================================== Norm of residual vector: 7.15782564 Convergence: 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Norm of residual vector: 24.73635147 Convergence: 0.01415121 CPU time [min]: 1073.756 Wall time [min]: 505.215 Iteration913 CI energy: -25.95280097 Energy decrease: 0.19593313 ====================================================================== Norm of residual vector: 24.74450981 Convergence: 0.00015596 CPU time [min]: 1074.810 Wall time [min]: 505.717 Iteration914 CI energy: -25.95362135 Energy decrease: 0.00082038 ====================================================================== Norm of residual vector: 24.70899898 Convergence: 0.00003769 CPU time [min]: 1075.862 Wall time [min]: 506.221 Iteration915 CI energy: -26.14902196 Energy decrease: 0.19540062 ====================================================================== Norm of residual vector: 24.72113979 Convergence: 0.01255796 CPU time [min]: 1076.907 Wall time [min]: 506.722 Iteration916 CI energy: -26.14800746 Energy decrease: 0.00101450 ====================================================================== Norm of residual vector: 24.72523195 Convergence: 0.00005176 CPU time [min]: 1077.953 Wall time [min]: 507.221 Iteration917 CI energy: -26.14835574 Energy decrease: 0.00034829 ====================================================================== Norm of residual vector: 24.82628811 Convergence: 0.03339386 CPU time [min]: 1078.991 Wall time [min]: 507.717 Iteration918 CI energy: -26.05241010 Energy decrease: 0.09594564 ====================================================================== Norm of residual vector: 24.74142468 Convergence: 0.05044340 CPU time [min]: 1080.033 Wall time [min]: 508.215 Iteration919 CI energy: -26.01874711 Energy decrease: 0.03366299 ====================================================================== Norm of residual vector: 24.72997439 Convergence: 0.01384800 CPU time [min]: 1081.081 Wall time [min]: 508.716 Iteration920 CI energy: -26.02188205 Energy decrease: 0.00313494 ====================================================================== Norm of residual vector: 24.75978843 Convergence: 0.01337989 CPU time [min]: 1082.123 Wall time [min]: 509.216 Iteration921 CI energy: -26.03184081 Energy decrease: 0.00995876 ====================================================================== Norm of residual vector: 24.76077888 Convergence: 0.00370499 CPU time [min]: 1083.166 Wall time [min]: 509.716 Iteration922 CI energy: -26.03364319 Energy decrease: 0.00180238 ====================================================================== Norm of residual vector: 24.73102119 Convergence: 0.01143447 CPU time [min]: 1084.213 Wall time [min]: 510.218 Iteration923 CI energy: -26.04334873 Energy decrease: 0.00970554 ====================================================================== Norm of residual vector: 24.79869212 Convergence: 0.01478933 CPU time [min]: 1085.251 Wall time [min]: 510.713 Iteration924 CI energy: -26.07191857 Energy decrease: 0.02856984 ====================================================================== Norm of residual vector: 24.77540099 Convergence: 0.00779787 CPU time [min]: 1086.301 Wall time [min]: 511.214 Iteration925 CI energy: -26.06694960 Energy decrease: 0.00496897 ====================================================================== Norm of residual vector: 24.78024199 Convergence: 0.02423762 CPU time [min]: 1087.345 Wall time [min]: 511.715 Iteration926 CI energy: -26.06257984 Energy decrease: 0.00436976 ====================================================================== Norm of residual vector: 24.80227299 Convergence: 0.02494517 CPU time [min]: 1088.383 Wall time [min]: 512.209 Iteration927 CI energy: -26.05626054 Energy decrease: 0.00631930 ====================================================================== Norm of residual vector: 24.77307092 Convergence: 0.01571243 CPU time [min]: 1089.427 Wall time [min]: 512.709 Iteration928 CI energy: -26.06294203 Energy decrease: 0.00668149 ====================================================================== Norm of residual vector: 24.78261171 Convergence: 0.01685505 CPU time [min]: 1090.470 Wall time [min]: 513.208 Iteration929 CI energy: -26.06642504 Energy decrease: 0.00348301 ====================================================================== Norm of residual vector: 24.78997375 Convergence: 0.00348275 CPU time [min]: 1091.511 Wall time [min]: 513.707 Iteration930 CI energy: -26.06651298 Energy decrease: 0.00008793 ====================================================================== Norm of residual vector: 24.78353745 Convergence: 0.00151873 CPU time [min]: 1092.555 Wall time [min]: 514.206 Iteration931 CI energy: -26.06787716 Energy decrease: 0.00136419 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 24.79685044 Convergence: 0.03439332 CPU time [min]: 1093.607 Wall time [min]: 514.710 Iteration932 CI energy: -26.04906940 Energy decrease: 0.01880776 ====================================================================== Norm of residual vector: 24.84769066 Convergence: 0.06978688 CPU time [min]: 1094.652 Wall time [min]: 515.208 Iteration933 CI energy: -26.03296077 Energy decrease: 0.01610863 ====================================================================== Norm of residual vector: 24.88826151 Convergence: 0.00963426 CPU time [min]: 1095.694 Wall time [min]: 515.706 Iteration934 CI energy: -26.03608204 Energy decrease: 0.00312126 ====================================================================== Norm of residual vector: 24.81701471 Convergence: 0.05839288 CPU time [min]: 1096.735 Wall time [min]: 516.207 Iteration935 CI energy: -26.07363390 Energy decrease: 0.03755186 ====================================================================== Norm of 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Norm of residual vector: 32.62075032 Convergence: 0.06909565 CPU time [min]: 1213.819 Wall time [min]: 572.182 Iteration*** CI energy: -19.90457466 Energy decrease: 0.00868100 ====================================================================== Norm of residual vector: 32.45852422 Convergence: 0.02698214 CPU time [min]: 1214.862 Wall time [min]: 572.681 Iteration*** CI energy: -19.93936874 Energy decrease: 0.03479409 ====================================================================== Norm of residual vector: 32.45074581 Convergence: 0.03303076 CPU time [min]: 1215.916 Wall time [min]: 573.184 Iteration*** CI energy: -19.89432722 Energy decrease: 0.04504152 ====================================================================== Complex root in matrix diagonalization. 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====================================================================== Complex root in matrix diagonalization. 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Norm of residual vector: 22.70385287 Convergence: 0.00182889 CPU time [min]: 1501.533 Wall time [min]: 709.834 Iteration*** CI energy: -30.45348257 Energy decrease: 0.00000905 ====================================================================== Norm of residual vector: 22.70613006 Convergence: 0.00065116 CPU time [min]: 1502.575 Wall time [min]: 710.334 Iteration*** CI energy: -30.45282864 Energy decrease: 0.00065393 ====================================================================== Norm of residual vector: 22.70840598 Convergence: 0.01028469 CPU time [min]: 1503.631 Wall time [min]: 710.838 Iteration*** CI energy: -30.45562826 Energy decrease: 0.00279963 ====================================================================== Norm of residual vector: 22.70225989 Convergence: 0.01876847 CPU time [min]: 1504.673 Wall time [min]: 711.337 Iteration*** CI energy: -30.41870047 Energy decrease: 0.03692779 ====================================================================== Norm of 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Norm of residual vector: 5.77354129 Convergence: 0.00204734 CPU time [min]: 1869.632 Wall time [min]: 885.969 Iteration*** CI energy: -50.49070390 Energy decrease: 0.02595030 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 5.64863573 Convergence: 0.00471832 CPU time [min]: 1870.684 Wall time [min]: 886.472 Iteration*** CI energy: -50.48333132 Energy decrease: 0.00737258 ====================================================================== Norm of residual vector: 5.36622630 Convergence: 0.00773630 CPU time [min]: 1871.739 Wall time [min]: 886.975 Iteration*** CI energy: -50.48095315 Energy decrease: 0.00237817 ====================================================================== Norm of residual vector: 5.33099461 Convergence: 0.00024080 CPU time [min]: 1872.782 Wall time [min]: 887.473 Iteration*** CI energy: -50.48047312 Energy decrease: 0.00048003 ====================================================================== Norm of residual vector: 5.65877217 Convergence: 0.01491306 CPU time [min]: 1873.829 Wall time [min]: 887.972 Iteration*** CI energy: -50.47368603 Energy decrease: 0.00678709 ====================================================================== Norm of residual 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5.85458567 Convergence: 0.01157630 CPU time [min]: 1879.054 Wall time [min]: 890.469 Iteration*** CI energy: -50.34740339 Energy decrease: 0.04851108 ====================================================================== Norm of residual vector: 6.13791032 Convergence: 0.01188149 CPU time [min]: 1880.097 Wall time [min]: 890.966 Iteration*** CI energy: -50.28653197 Energy decrease: 0.06087142 ====================================================================== Norm of residual vector: 6.14054487 Convergence: 0.01037856 CPU time [min]: 1881.142 Wall time [min]: 891.464 Iteration*** CI energy: -50.28912954 Energy decrease: 0.00259757 ====================================================================== Norm of residual vector: 4.68244323 Convergence: 0.00456393 CPU time [min]: 1882.194 Wall time [min]: 891.967 Iteration*** CI energy: -50.33010834 Energy decrease: 0.04097880 ====================================================================== Norm of residual vector: 5.16523054 Convergence: 0.00398446 CPU time [min]: 1883.246 Wall time [min]: 892.473 Iteration*** CI energy: -50.31194917 Energy decrease: 0.01815917 ====================================================================== Norm of residual vector: 4.97118409 Convergence: 0.01556185 CPU time [min]: 1884.291 Wall time [min]: 892.975 Iteration*** CI energy: -50.30151423 Energy decrease: 0.01043495 ====================================================================== Norm of residual vector: 4.65244309 Convergence: 0.00546443 CPU time [min]: 1885.333 Wall time [min]: 893.471 Iteration*** CI energy: -50.30070669 Energy decrease: 0.00080754 ====================================================================== Norm of residual vector: 4.66152561 Convergence: 0.00154264 CPU time [min]: 1886.375 Wall time [min]: 893.969 Iteration*** CI energy: -50.30073912 Energy decrease: 0.00003243 ====================================================================== Norm of residual vector: 4.65353831 Convergence: 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Iteration*** CI energy: -49.59240214 Energy decrease: 4.23949108 ====================================================================== Norm of residual vector: 5.18475390 Convergence: 0.00234727 CPU time [min]: 1913.639 Wall time [min]: 907.016 Iteration*** CI energy: -49.49593325 Energy decrease: 0.09646889 ====================================================================== Norm of residual vector: 5.13309507 Convergence: 0.02343694 CPU time [min]: 1914.691 Wall time [min]: 907.520 Iteration*** CI energy: -49.50397360 Energy decrease: 0.00804036 ====================================================================== Norm of residual vector: 5.11811064 Convergence: 0.00365429 CPU time [min]: 1915.732 Wall time [min]: 908.015 Iteration*** CI energy: -49.50295248 Energy decrease: 0.00102113 ====================================================================== Norm of residual vector: 5.10696712 Convergence: 0.00916503 CPU time [min]: 1916.779 Wall time [min]: 908.516 Iteration*** CI 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-3.24272443 Energy decrease: 6.34678933 ====================================================================== Norm of residual vector: 59.28258120 Convergence: 0.49968018 CPU time [min]: 1922.019 Wall time [min]: 911.028 Iteration*** CI energy: 9.11493342 Energy decrease: 12.35765785 ====================================================================== Norm of residual vector: 75.91039744 Convergence: 0.47465298 CPU time [min]: 1923.067 Wall time [min]: 911.530 Iteration*** CI energy: 25.67805363 Energy decrease: 16.56312021 ====================================================================== Norm of residual vector: 5.15619878 Convergence: 0.04116990 CPU time [min]: 1924.110 Wall time [min]: 912.026 Iteration*** CI energy: -49.30626367 Energy decrease: 74.98431730 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 5.12008491 Convergence: 0.00248976 CPU time [min]: 1925.150 Wall time [min]: 912.522 Iteration*** CI energy: -49.27046892 Energy decrease: 0.03579475 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.91011920 Convergence: 0.05085695 CPU time [min]: 1926.194 Wall time [min]: 913.022 Iteration*** CI energy: -49.33156516 Energy decrease: 0.06109624 ====================================================================== Norm of residual vector: 4.91767068 Convergence: 0.01139447 CPU time [min]: 1927.237 Wall time [min]: 913.522 Iteration*** CI energy: -49.40412439 Energy decrease: 0.07255923 ====================================================================== Norm of residual vector: 4.90272948 Convergence: 0.01575753 CPU time [min]: 1928.285 Wall time [min]: 914.022 Iteration*** CI energy: -49.39316181 Energy decrease: 0.01096258 ====================================================================== Norm of residual vector: 4.95788277 Convergence: 0.00027585 CPU time [min]: 1929.328 Wall time [min]: 914.521 Iteration*** CI energy: -49.50296454 Energy decrease: 0.10980274 ====================================================================== Norm of residual vector: 4.95151244 Convergence: 0.02182877 CPU time [min]: 1930.371 Wall time [min]: 915.022 Iteration*** CI energy: -49.51351024 Energy decrease: 0.01054570 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.94378656 Convergence: 0.00256328 CPU time [min]: 1931.409 Wall time [min]: 915.516 Iteration*** CI energy: -49.51354999 Energy decrease: 0.00003975 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 5.13709276 Convergence: 0.02258781 CPU time [min]: 1932.453 Wall time [min]: 916.013 Iteration*** CI energy: -49.50062078 Energy decrease: 0.01292921 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 5.00332427 Convergence: 0.01658224 CPU time [min]: 1933.501 Wall time [min]: 916.516 Iteration*** CI energy: -49.50159318 Energy decrease: 0.00097240 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.96178946 Convergence: 0.02485167 CPU time [min]: 1934.547 Wall time [min]: 917.016 Iteration*** CI energy: -49.49487369 Energy decrease: 0.00671949 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.96175442 Convergence: 0.03502746 CPU time [min]: 1935.589 Wall time [min]: 917.513 Iteration*** CI energy: -49.52447120 Energy decrease: 0.02959750 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.95608148 Convergence: 0.01628858 CPU time [min]: 1936.627 Wall time [min]: 918.010 Iteration*** CI energy: -49.52970199 Energy decrease: 0.00523080 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.97368938 Convergence: 0.01535711 CPU time [min]: 1937.664 Wall time [min]: 918.504 Iteration*** CI energy: -49.53521064 Energy decrease: 0.00550864 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.91630209 Convergence: 0.02647694 CPU time [min]: 1938.711 Wall time [min]: 919.006 Iteration*** CI energy: -49.54871556 Energy decrease: 0.01350492 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.68611916 Convergence: 0.00452248 CPU time [min]: 1939.764 Wall time [min]: 919.511 Iteration*** CI energy: -49.66532441 Energy decrease: 0.11660885 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.44856061 Convergence: 0.03126903 CPU time [min]: 1940.814 Wall time [min]: 920.013 Iteration*** CI energy: -49.68924182 Energy decrease: 0.02391742 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.27705479 Convergence: 0.04265133 CPU time [min]: 1941.858 Wall time [min]: 920.513 Iteration*** CI energy: -49.68666845 Energy decrease: 0.00257338 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.11010137 Convergence: 0.05459211 CPU time [min]: 1942.905 Wall time [min]: 921.014 Iteration*** CI energy: -49.77133980 Energy decrease: 0.08467135 ====================================================================== Norm of residual vector: 3.80714277 Convergence: 0.03611813 CPU time [min]: 1943.951 Wall time [min]: 921.515 Iteration*** CI energy: -49.79017593 Energy decrease: 0.01883613 ====================================================================== Norm of residual vector: 4.52109732 Convergence: 0.05128479 CPU time [min]: 1945.005 Wall time [min]: 922.021 Iteration*** CI energy: -49.86762954 Energy decrease: 0.07745361 ====================================================================== Norm of residual vector: 3.74450101 Convergence: 0.00430369 CPU time [min]: 1946.053 Wall time [min]: 922.526 Iteration*** CI energy: -49.86505586 Energy decrease: 0.00257368 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 7.546452764973541E-004 Norm of residual vector: 4.77857669 Convergence: 0.00132688 CPU time [min]: 1947.094 Wall time [min]: 923.023 Iteration*** CI energy: -49.87026428 Energy decrease: 0.00520842 ====================================================================== Norm of residual vector: 4.80951271 Convergence: 0.01160980 CPU time [min]: 1948.140 Wall time [min]: 923.519 Iteration*** CI energy: -49.85975255 Energy decrease: 0.01051173 ====================================================================== Norm of residual vector: 3.44294069 Convergence: 0.03638057 CPU time [min]: 1949.204 Wall time [min]: 924.030 Iteration*** CI energy: -49.92257640 Energy decrease: 0.06282385 ====================================================================== Norm of residual vector: 3.30657982 Convergence: 0.01242238 CPU time [min]: 1950.255 Wall time [min]: 924.533 Iteration*** CI energy: -49.92040248 Energy decrease: 0.00217392 ====================================================================== Norm of residual vector: 3.12714940 Convergence: 0.03457521 CPU time [min]: 1951.311 Wall time [min]: 925.037 Iteration*** CI energy: -49.94611458 Energy decrease: 0.02571210 ====================================================================== Norm of residual vector: 3.04869996 Convergence: 0.02011595 CPU time [min]: 1952.366 Wall time [min]: 925.543 Iteration*** CI energy: -49.95272312 Energy decrease: 0.00660853 ====================================================================== Norm of residual vector: 3.06495891 Convergence: 0.01282409 CPU time [min]: 1953.416 Wall time [min]: 926.047 Iteration*** CI energy: -49.95754232 Energy decrease: 0.00481920 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.98462211 Convergence: 0.01875200 CPU time [min]: 1954.459 Wall time [min]: 926.547 Iteration*** CI energy: -49.95023330 Energy decrease: 0.00730902 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.27005111 Convergence: 0.00116919 CPU time [min]: 1955.506 Wall time [min]: 927.049 Iteration*** CI energy: -49.92224372 Energy decrease: 0.02798958 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.41166970 Convergence: 0.01982077 CPU time [min]: 1956.551 Wall time [min]: 927.548 Iteration*** CI energy: -49.88402419 Energy decrease: 0.03821952 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.48401910 Convergence: 0.02876758 CPU time [min]: 1957.588 Wall time [min]: 928.044 Iteration*** CI energy: -49.89913900 Energy decrease: 0.01511481 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.53293580 Convergence: 0.02306543 CPU time [min]: 1958.631 Wall time [min]: 928.544 Iteration*** CI energy: -49.91106921 Energy decrease: 0.01193021 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.57491305 Convergence: 0.01526733 CPU time [min]: 1959.676 Wall time [min]: 929.045 Iteration*** CI energy: -49.91422225 Energy decrease: 0.00315304 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.13906659 Convergence: 0.01982322 CPU time [min]: 1960.723 Wall time [min]: 929.547 Iteration*** CI energy: -49.90014884 Energy decrease: 0.01407341 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.90227067 Convergence: 0.00042225 CPU time [min]: 1961.773 Wall time [min]: 930.048 Iteration*** CI energy: -49.88026885 Energy decrease: 0.01987999 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.00798865 Convergence: 0.04811946 CPU time [min]: 1962.811 Wall time [min]: 930.545 Iteration*** CI energy: -49.93134665 Energy decrease: 0.05107780 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.07632071 Convergence: 0.00405121 CPU time [min]: 1963.861 Wall time [min]: 931.046 Iteration*** CI energy: -49.92975783 Energy decrease: 0.00158882 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 4.07710468 Convergence: 0.01959836 CPU time [min]: 1964.904 Wall time [min]: 931.545 Iteration*** CI energy: -49.93736125 Energy decrease: 0.00760342 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.61745225 Convergence: 0.00247423 CPU time [min]: 1965.961 Wall time [min]: 932.048 Iteration*** CI energy: -49.92025517 Energy decrease: 0.01710607 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.63255331 Convergence: 0.00688685 CPU time [min]: 1967.006 Wall time [min]: 932.548 Iteration*** CI energy: -49.91812799 Energy decrease: 0.00212718 ====================================================================== Norm of residual vector: 3.93391313 Convergence: 0.02678442 CPU time [min]: 1968.049 Wall time [min]: 933.046 Iteration*** CI energy: -49.93111446 Energy decrease: 0.01298648 ====================================================================== Norm of residual vector: 3.38974389 Convergence: 0.02200042 CPU time [min]: 1969.097 Wall time [min]: 933.549 Iteration*** CI energy: -49.93624392 Energy decrease: 0.00512945 ====================================================================== Norm of residual vector: 85.16537213 Convergence: 0.06277609 CPU time [min]: 1970.135 Wall time [min]: 934.045 Iteration*** CI energy: 34.93896339 Energy decrease: 84.87520731 ====================================================================== Norm of residual vector: 4.40550041 Convergence: 0.03047542 CPU time [min]: 1971.178 Wall time [min]: 934.544 Iteration*** CI energy: -49.98768344 Energy decrease: 84.92664683 ====================================================================== Norm of residual vector: 4.48910012 Convergence: 0.00938220 CPU time [min]: 1972.228 Wall time [min]: 935.048 Iteration*** CI energy: -49.98822482 Energy decrease: 0.00054137 ====================================================================== Norm of residual vector: 85.10931330 Convergence: 0.00660096 CPU time [min]: 1973.269 Wall time [min]: 935.546 Iteration*** CI energy: 34.88682641 Energy decrease: 84.87505123 ====================================================================== Norm of residual vector: 85.10951460 Convergence: 0.00184524 CPU time [min]: 1974.316 Wall time [min]: 936.049 Iteration*** CI energy: 34.88681553 Energy decrease: 0.00001088 ====================================================================== Norm of residual vector: 85.21421427 Convergence: 0.04717076 CPU time [min]: 1975.364 Wall time [min]: 936.550 Iteration*** CI energy: 35.00063939 Energy decrease: 0.11382386 ====================================================================== Norm of residual vector: 85.44812564 Convergence: 0.06701315 CPU time [min]: 1976.412 Wall time [min]: 937.052 Iteration*** CI energy: 35.23988792 Energy decrease: 0.23924853 ====================================================================== Norm of residual vector: 85.60226891 Convergence: 0.05318902 CPU time [min]: 1977.462 Wall time [min]: 937.554 Iteration*** CI energy: 35.39732534 Energy decrease: 0.15743743 ====================================================================== Norm of residual vector: 85.41117747 Convergence: 0.02144407 CPU time [min]: 1978.498 Wall time [min]: 938.051 Iteration*** CI energy: 35.19407387 Energy decrease: 0.20325148 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.94471023 Convergence: 0.07196462 CPU time [min]: 1979.538 Wall time [min]: 938.550 Iteration*** CI energy: -49.91359936 Energy decrease: 85.10767322 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.91560674 Convergence: 0.01625138 CPU time [min]: 1980.582 Wall time [min]: 939.051 Iteration*** CI energy: -49.91620320 Energy decrease: 0.00260385 ====================================================================== Complex root in matrix diagonalization. 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====================================================================== Norm of residual vector: 56.94967681 Convergence: 0.00301847 CPU time [min]: 2045.395 Wall time [min]: 970.054 Iteration*** CI energy: 6.71513046 Energy decrease: 56.93603910 ====================================================================== Norm of residual vector: 3.31124615 Convergence: 0.17914198 CPU time [min]: 2046.442 Wall time [min]: 970.557 Iteration*** CI energy: -50.23375714 Energy decrease: 56.94888760 ====================================================================== Norm of residual vector: 3.09050212 Convergence: 0.00535874 CPU time [min]: 2047.493 Wall time [min]: 971.064 Iteration*** CI energy: -50.23451240 Energy decrease: 0.00075526 ====================================================================== Norm of residual vector: 3.82799616 Convergence: 0.01367837 CPU time [min]: 2048.534 Wall time [min]: 971.559 Iteration*** CI energy: -50.23998200 Energy decrease: 0.00546960 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====================================================================== Norm of residual vector: 57.42390982 Convergence: 0.01882795 CPU time [min]: 2057.926 Wall time [min]: 976.046 Iteration*** CI energy: 7.15623201 Energy decrease: 0.02132796 ====================================================================== Norm of residual vector: 57.44173301 Convergence: 0.01704972 CPU time [min]: 2058.987 Wall time [min]: 976.555 Iteration*** CI energy: 7.17364998 Energy decrease: 0.01741798 ====================================================================== Norm of residual vector: 57.45783913 Convergence: 0.01646300 CPU time [min]: 2060.026 Wall time [min]: 977.055 Iteration*** CI energy: 7.18983965 Energy decrease: 0.01618966 ====================================================================== Norm of residual vector: 57.47657469 Convergence: 0.01775629 CPU time [min]: 2061.065 Wall time [min]: 977.553 Iteration*** CI energy: 7.20819516 Energy decrease: 0.01835551 ====================================================================== Norm of residual vector: 57.49315146 Convergence: 0.01649338 CPU time [min]: 2062.115 Wall time [min]: 978.055 Iteration*** CI energy: 7.22439613 Energy decrease: 0.01620098 ====================================================================== Norm of residual vector: 57.50719612 Convergence: 0.01510939 CPU time [min]: 2063.167 Wall time [min]: 978.558 Iteration*** CI energy: 7.23804424 Energy decrease: 0.01364811 ====================================================================== Complex root in matrix diagonalization. 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Norm of residual vector: 25.94771422 Convergence: 0.02629838 CPU time [min]: 2264.034 Wall time [min]: 1074.755 Iteration*** CI energy: -24.05050751 Energy decrease: 0.07336431 ====================================================================== Norm of residual vector: 25.85291843 Convergence: 0.00298085 CPU time [min]: 2265.070 Wall time [min]: 1075.251 Iteration*** CI energy: -24.09511435 Energy decrease: 0.04460684 ====================================================================== Norm of residual vector: 25.85479250 Convergence: 0.00676304 CPU time [min]: 2266.114 Wall time [min]: 1075.756 Iteration*** CI energy: -24.09345540 Energy decrease: 0.00165895 ====================================================================== Norm of residual vector: 25.85321172 Convergence: 0.00071597 CPU time [min]: 2267.175 Wall time [min]: 1076.264 Iteration*** CI energy: -24.09351447 Energy decrease: 0.00005907 ====================================================================== Norm of 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Norm of residual vector: 3.42462949 Convergence: 0.00772152 CPU time [min]: 2769.001 Wall time [min]: 1316.454 Iteration*** CI energy: -50.86884193 Energy decrease: 0.00029548 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.42416625 Convergence: 0.00033235 CPU time [min]: 2770.048 Wall time [min]: 1316.955 Iteration*** CI energy: -50.86877000 Energy decrease: 0.00007192 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.43493269 Convergence: 0.01542905 CPU time [min]: 2771.091 Wall time [min]: 1317.456 Iteration*** CI energy: -50.87010475 Energy decrease: 0.00133475 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 3.45259111 Convergence: 0.00577861 CPU time [min]: 2772.139 Wall time [min]: 1317.957 Iteration*** CI energy: -50.87077515 Energy decrease: 0.00067040 ====================================================================== Norm of residual vector: 3.82172575 Convergence: 0.02557741 CPU time [min]: 2773.175 Wall time [min]: 1318.450 Iteration*** CI energy: -50.88509010 Energy decrease: 0.01431495 ====================================================================== Norm of residual vector: 3.81554807 Convergence: 0.00287646 CPU time [min]: 2774.220 Wall time [min]: 1318.950 Iteration*** CI energy: -50.88525028 Energy decrease: 0.00016018 ====================================================================== Norm of residual vector: 3.83902182 Convergence: 0.00466259 CPU time [min]: 2775.261 Wall time [min]: 1319.447 Iteration*** CI energy: -50.88578080 Energy decrease: 0.00053052 ====================================================================== Norm of 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Energy decrease: 0.00000869 ====================================================================== Norm of residual vector: 5.32746549 Convergence: 0.00056799 CPU time [min]: 2835.890 Wall time [min]: 1348.462 Iteration*** CI energy: -50.88277940 Energy decrease: 0.00000762 ====================================================================== Norm of residual vector: 5.32004990 Convergence: 0.00201896 CPU time [min]: 2836.937 Wall time [min]: 1348.963 Iteration*** CI energy: -50.88288041 Energy decrease: 0.00010101 ====================================================================== Norm of residual vector: 3.15453980 Convergence: 0.13018372 CPU time [min]: 2837.986 Wall time [min]: 1349.466 Iteration*** CI energy: -50.88642541 Energy decrease: 0.00354499 ====================================================================== Norm of residual vector: 25.21146455 Convergence: 0.28930250 CPU time [min]: 2839.032 Wall time [min]: 1349.967 Iteration*** CI energy: -25.39186895 Energy 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