********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 ************************ 2023-03-09 23:06:41 ************************* Executing minp... Reading input from MINP... Input file: calc=CCSD ccprog=mrcc basis=def2-TZVP scftype=MCSCF docc=1,0,0,0,0,1,0,0 mact=2,0,1,1,0,2,1,1 mult=1 symm=1 scfmaxit=80 mem=16GB tprint=0.05 geom O O 1 R1 R1=1.2 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=def2-tzvp basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto comprest=off core=frozen corembed=off csapprox=off cvs=off dboc=off delocsomofact= dendec=cholesky dens=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=1,0,0,0,0,1,0,0 domrad=10.d0 drpaalg=fit dual=off dual_df=off ecp=auto edisp=off edisp_embed=off embed=off etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_fin=0.000000000D+00 fitting=coulomb fmm=off fmmord=8 freq=off gamma=1.d0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 boysalg=jacobi localcc=off localcorrsymm=off locintrf=disk mact=2,0,1,1,0,2,1,1 maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=16gb mmprog= molden=on mpitasks=1 mulmet=0 mult=1 nacto=0 nactv=0 naf_amp=1.d-2 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 nto=off ntrip=0 occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=off optalg= optmaxit=50 optetol=1e-6 optex=0 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 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qro=off qscf=aughessg qmmm=off 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=80 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=80 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=80 scftype=mcscf 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=1 talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=0.05 uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2023-03-09 23:06:41 ************************* Executing integ... Allocation of 16.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 16 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 2 O 2.26767135 0.00000000 0.00000000 15.994915 8 This molecule is linear. Rotational constants [cm-1]: 1.463801118093 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 0.00000000 -1.13383568 2 O 0.00000000 0.00000000 1.13383568 Nuclear repulsion energy [au]: 28.222784569067 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 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 2 O def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] Total number of basis functions: 62 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... Density files have not been found for the initial guess. Generating SCFDENSITIES.O.def2-tzvp.0 CPU time [min]: 0.053 Wall time [min]: 0.015 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 14 B1g 3 B2g 7 B3g 7 Au 3 B1u 14 B2u 7 B3u 7 Calculation of overlap integrals... CPU time [min]: 0.053 Wall time [min]: 0.015 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.174876E-02 CPU time [min]: 0.054 Wall time [min]: 0.015 Calculation of kinetic energy integrals... CPU time [min]: 0.055 Wall time [min]: 0.015 Calculation of nuclear attraction integrals... CPU time [min]: 0.055 Wall time [min]: 0.015 Calculation of prescreening integrals... CPU time [min]: 0.062 Wall time [min]: 0.015 Calculation of two-electron integrals... 2% done. 28% done. 62% done. 100% done. CPU time [min]: 0.159 Wall time [min]: 0.021 ************************ 2023-03-09 23:06:43 ************************* Executing scf... Allocation of 16.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.006 Wall time [min]: 0.004 RMS of [F,P]: 0.11007169148485 RMS of difference density: 0.02662773303337 Gap [au]: 0.49948972 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -149.2763132970676452 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.012 Wall time [min]: 0.004 RMS of [F,P]: 0.01733798863797 RMS of difference density: 0.00926549896102 Gap [au]: 0.49328763 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -149.5823774886341084 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.017 Wall time [min]: 0.005 RMS of [F,P]: 0.00489896683206 RMS of difference density: 0.00202869764666 Gap [au]: 0.49528776 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -149.5968953190364914 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.022 Wall time [min]: 0.005 RMS of [F,P]: 0.00107630503184 RMS of difference density: 0.00098236615821 Gap [au]: 0.49472752 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -149.5983034524555251 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.027 Wall time [min]: 0.005 RMS of [F,P]: 0.00017118147894 RMS of difference density: 0.00013971340819 Gap [au]: 0.49457975 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -149.5984182045302759 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.032 Wall time [min]: 0.006 RMS of [F,P]: 0.00001785840780 RMS of difference density: 0.00001208497882 Gap [au]: 0.49454898 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -149.5984206610106924 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.037 Wall time [min]: 0.006 RMS of [F,P]: 0.00000243930982 RMS of difference density: 0.00000188450728 Gap [au]: 0.49454739 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -149.5984206936534520 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.042 Wall time [min]: 0.006 RMS of [F,P]: 0.00000023819750 RMS of difference density: 0.00000025375976 Gap [au]: 0.49454691 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -149.5984206943884374 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.047 Wall time [min]: 0.007 RMS of [F,P]: 0.00000002822004 RMS of difference density: 0.00000003295532 Gap [au]: 0.49454694 ALPHA OCC: 3 0 0 1 0 2 1 1 BETA OCC: 3 0 0 1 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -149.5984206943957417 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 3 0 0 1 0 2 1 1 FINAL BETA OCC: 3 0 0 1 0 2 1 1 ***FINAL HARTREE-FOCK ENERGY: -149.5984206943957417 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2023-03-09 23:06:43 ************************* Executing scf... @scfsetup: the forced occuapation is Allocation of 16.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.006 Wall time [min]: 0.004 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 1 IS -149.6618144550864997 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.075 Wall time [min]: 0.009 Gradient norm: 1.1510E-01 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 6.41586E-01 Microiteration 2 Norm of the residual vector: 6.71584E-02 Microiteration 3 Norm of the residual vector: 2.92564E-02 Microiteration 4 Norm of the residual vector: 1.85480E-02 Microiteration 5 Norm of the residual vector: 1.32461E-02 Microiteration 6 Norm of the residual vector: 2.99723E-03 Microiteration 7 Norm of the residual vector: 1.38825E-03 Microiteration 8 Norm of the residual vector: 1.15136E-03 Microiteration 9 Norm of the residual vector: 1.02943E-03 Microiteration 10 Norm of the residual vector: 9.10010E-04 Microiteration 11 Norm of the residual vector: 9.36882E-04 Microiteration 12 Norm of the residual vector: 1.39172E-03 Microiteration 13 Norm of the residual vector: 6.97141E-04 Microiteration 14 Norm of the residual vector: 3.62353E-04 Microiteration 15 Norm of the residual vector: 1.14684E-04 Microiteration 16 Norm of the residual vector: 7.12590E-05 Microiteration 17 Norm of the residual vector: 4.21507E-05 Microiteration 18 Norm of the residual vector: 1.05600E-05 Microiteration 19 Norm of the residual vector: 5.78168E-06 Microiteration 20 Norm of the residual vector: 2.27633E-06 Microiteration 21 Norm of the residual vector: 9.37441E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.6844950204498730 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00042115079661 RMS of active difference density: 0.05142790468349 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 2 IS -149.6844950204498730 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.334 Wall time [min]: 0.028 Gradient norm: 4.7445E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.02747E+00 Microiteration 2 Norm of the residual vector: 1.36568E-01 Microiteration 3 Norm of the residual vector: 3.09804E-02 Microiteration 4 Norm of the residual vector: 1.75673E-02 Microiteration 5 Norm of the residual vector: 2.81549E-01 Microiteration 6 Norm of the residual vector: 5.87336E-02 Microiteration 7 Norm of the residual vector: 1.93699E-02 Microiteration 8 Norm of the residual vector: 1.21464E-02 Microiteration 9 Norm of the residual vector: 6.32309E-03 Microiteration 10 Norm of the residual vector: 4.63565E-03 Microiteration 11 Norm of the residual vector: 1.57227E-03 Microiteration 12 Norm of the residual vector: 6.83953E-04 Microiteration 13 Norm of the residual vector: 6.48832E-04 Microiteration 14 Norm of the residual vector: 5.44431E-04 Microiteration 15 Norm of the residual vector: 6.17849E-04 Microiteration 16 Norm of the residual vector: 8.74634E-04 Microiteration 17 Norm of the residual vector: 4.81037E-04 Microiteration 18 Norm of the residual vector: 2.22015E-04 Microiteration 19 Norm of the residual vector: 1.19546E-04 Microiteration 20 Norm of the residual vector: 7.35157E-05 Microiteration 21 Norm of the residual vector: 2.55313E-05 Microiteration 22 Norm of the residual vector: 1.04087E-05 Microiteration 23 Norm of the residual vector: 8.30399E-06 Microiteration 24 Norm of the residual vector: 3.06815E-06 Microiteration 25 Norm of the residual vector: 2.26808E-06 Microiteration 26 Norm of the residual vector: 4.32785E-06 Microiteration 27 Norm of the residual vector: 2.47425E-06 Microiteration 28 Norm of the residual vector: 1.60704E-06 Microiteration 29 Norm of the residual vector: 3.79488E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.6992432134627506 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00043917671260 RMS of active difference density: 0.00563522928406 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 3 IS -149.6992432134627506 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.657 Wall time [min]: 0.049 Gradient norm: 6.0433E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.01085E+00 Microiteration 2 Norm of the residual vector: 1.25422E-01 Microiteration 3 Norm of the residual vector: 1.67434E-02 Microiteration 4 Norm of the residual vector: 1.37985E-02 Microiteration 5 Norm of the residual vector: 1.03033E-02 Microiteration 6 Norm of the residual vector: 4.37811E-03 Microiteration 7 Norm of the residual vector: 2.16732E-03 Microiteration 8 Norm of the residual vector: 9.80515E-04 Microiteration 9 Norm of the residual vector: 9.45861E-04 Microiteration 10 Norm of the residual vector: 8.82851E-04 Microiteration 11 Norm of the residual vector: 1.45989E-03 Microiteration 12 Norm of the residual vector: 1.71111E-03 Microiteration 13 Norm of the residual vector: 9.05437E-04 Microiteration 14 Norm of the residual vector: 4.04833E-04 Microiteration 15 Norm of the residual vector: 2.56968E-04 Microiteration 16 Norm of the residual vector: 1.31553E-04 Microiteration 17 Norm of the residual vector: 6.87180E-05 Microiteration 18 Norm of the residual vector: 5.65841E-05 Microiteration 19 Norm of the residual vector: 2.88386E-05 Microiteration 20 Norm of the residual vector: 9.59535E-06 Microiteration 21 Norm of the residual vector: 3.32426E-06 Microiteration 22 Norm of the residual vector: 1.48041E-06 Microiteration 23 Norm of the residual vector: 4.19076E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7161749325182427 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00054482146992 RMS of active difference density: 0.00292275615624 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 4 IS -149.7161749325182427 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.928 Wall time [min]: 0.068 Gradient norm: 5.3964E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.29857E+00 Microiteration 2 Norm of the residual vector: 1.66526E-01 Microiteration 3 Norm of the residual vector: 3.83869E-02 Microiteration 4 Norm of the residual vector: 2.03793E-02 Microiteration 5 Norm of the residual vector: 1.17118E-02 Microiteration 6 Norm of the residual vector: 5.60659E-03 Microiteration 7 Norm of the residual vector: 2.61744E-03 Microiteration 8 Norm of the residual vector: 1.58794E-03 Microiteration 9 Norm of the residual vector: 1.55278E-03 Microiteration 10 Norm of the residual vector: 1.47977E-03 Microiteration 11 Norm of the residual vector: 2.52043E-03 Microiteration 12 Norm of the residual vector: 3.58036E-03 Microiteration 13 Norm of the residual vector: 1.61128E-03 Microiteration 14 Norm of the residual vector: 8.81652E-04 Microiteration 15 Norm of the residual vector: 3.83483E-04 Microiteration 16 Norm of the residual vector: 2.06707E-04 Microiteration 17 Norm of the residual vector: 1.62608E-04 Microiteration 18 Norm of the residual vector: 8.15964E-05 Microiteration 19 Norm of the residual vector: 3.76898E-05 Microiteration 20 Norm of the residual vector: 1.75249E-05 Microiteration 21 Norm of the residual vector: 6.82463E-06 Microiteration 22 Norm of the residual vector: 3.42206E-06 Microiteration 23 Norm of the residual vector: 1.60559E-06 Microiteration 24 Norm of the residual vector: 7.07098E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7287951150153447 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00136228940023 RMS of active difference density: 0.00306394432541 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 5 IS -149.7287951150153447 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 1.205 Wall time [min]: 0.087 Gradient norm: 1.3154E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.95902E+00 Microiteration 2 Norm of the residual vector: 1.57701E+00 Microiteration 3 Norm of the residual vector: 4.92101E-01 Microiteration 4 Norm of the residual vector: 6.68031E-02 Microiteration 5 Norm of the residual vector: 1.04423E-01 Microiteration 6 Norm of the residual vector: 5.19877E-02 Microiteration 7 Norm of the residual vector: 7.70132E-02 Microiteration 8 Norm of the residual vector: 4.26050E-02 Microiteration 9 Norm of the residual vector: 1.85243E-02 Microiteration 10 Norm of the residual vector: 7.53905E-03 Microiteration 11 Norm of the residual vector: 6.21822E-03 Microiteration 12 Norm of the residual vector: 1.66468E-03 Microiteration 13 Norm of the residual vector: 1.18968E-03 Microiteration 14 Norm of the residual vector: 5.65292E-04 Microiteration 15 Norm of the residual vector: 5.38849E-04 Microiteration 16 Norm of the residual vector: 7.11729E-04 Microiteration 17 Norm of the residual vector: 7.60772E-04 Microiteration 18 Norm of the residual vector: 1.68653E-03 Microiteration 19 Norm of the residual vector: 2.64478E-03 Microiteration 20 Norm of the residual vector: 2.16198E-03 Microiteration 21 Norm of the residual vector: 1.28331E-03 Microiteration 22 Norm of the residual vector: 9.22076E-04 Microiteration 23 Norm of the residual vector: 4.42286E-04 Microiteration 24 Norm of the residual vector: 1.73793E-04 Microiteration 25 Norm of the residual vector: 1.06529E-04 Microiteration 26 Norm of the residual vector: 4.65728E-05 Microiteration 27 Norm of the residual vector: 2.30098E-05 Microiteration 28 Norm of the residual vector: 1.59230E-05 Microiteration 29 Norm of the residual vector: 9.23291E-06 Microiteration 30 Norm of the residual vector: 5.31290E-06 Microiteration 31 Norm of the residual vector: 1.19626E-06 Microiteration 32 Norm of the residual vector: 6.09176E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7281000614232198 [AU] SCF energy in microiteration 2 is -149.7290145553296838 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00872320918614 RMS of active difference density: 0.00092501915611 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 6 IS -149.7290145553296838 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 1.623 Wall time [min]: 0.116 Gradient norm: 5.4709E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 7.76200E-01 Microiteration 2 Norm of the residual vector: 8.69370E-01 Microiteration 3 Norm of the residual vector: 7.96303E-02 Microiteration 4 Norm of the residual vector: 4.51108E-01 Microiteration 5 Norm of the residual vector: 2.36077E-01 Microiteration 6 Norm of the residual vector: 1.75223E-01 Microiteration 7 Norm of the residual vector: 4.70782E-02 Microiteration 8 Norm of the residual vector: 1.21485E-02 Microiteration 9 Norm of the residual vector: 1.12628E-02 Microiteration 10 Norm of the residual vector: 2.57493E-03 Microiteration 11 Norm of the residual vector: 2.22075E-03 Microiteration 12 Norm of the residual vector: 1.70093E-03 Microiteration 13 Norm of the residual vector: 3.82654E-04 Microiteration 14 Norm of the residual vector: 4.66661E-04 Microiteration 15 Norm of the residual vector: 3.19575E-04 Microiteration 16 Norm of the residual vector: 2.21361E-04 Microiteration 17 Norm of the residual vector: 2.17877E-04 Microiteration 18 Norm of the residual vector: 3.07976E-04 Microiteration 19 Norm of the residual vector: 5.08436E-04 Microiteration 20 Norm of the residual vector: 4.06061E-04 Microiteration 21 Norm of the residual vector: 7.91158E-04 Microiteration 22 Norm of the residual vector: 7.19363E-04 Microiteration 23 Norm of the residual vector: 3.38156E-04 Microiteration 24 Norm of the residual vector: 2.12987E-04 Microiteration 25 Norm of the residual vector: 8.87943E-05 Microiteration 26 Norm of the residual vector: 4.95504E-05 Microiteration 27 Norm of the residual vector: 4.33758E-05 Microiteration 28 Norm of the residual vector: 1.83624E-05 Microiteration 29 Norm of the residual vector: 9.83925E-06 Microiteration 30 Norm of the residual vector: 2.87914E-06 Microiteration 31 Norm of the residual vector: 3.15203E-06 Microiteration 32 Norm of the residual vector: 8.97556E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7293989994982439 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00987807161988 RMS of active difference density: 0.00169963189889 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 7 IS -149.7293989994982439 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 1.978 Wall time [min]: 0.140 Gradient norm: 1.8678E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.04248E+00 Microiteration 2 Norm of the residual vector: 2.22699E-01 Microiteration 3 Norm of the residual vector: 1.04796E-01 Microiteration 4 Norm of the residual vector: 6.38025E-02 Microiteration 5 Norm of the residual vector: 6.79637E-02 Microiteration 6 Norm of the residual vector: 1.05134E-02 Microiteration 7 Norm of the residual vector: 3.40612E-03 Microiteration 8 Norm of the residual vector: 8.69390E-04 Microiteration 9 Norm of the residual vector: 6.56278E-04 Microiteration 10 Norm of the residual vector: 2.24409E-04 Microiteration 11 Norm of the residual vector: 1.10696E-04 Microiteration 12 Norm of the residual vector: 5.95201E-05 Microiteration 13 Norm of the residual vector: 3.17558E-05 Microiteration 14 Norm of the residual vector: 1.81670E-05 Microiteration 15 Norm of the residual vector: 9.88673E-06 Microiteration 16 Norm of the residual vector: 9.87976E-06 Microiteration 17 Norm of the residual vector: 1.10392E-05 Microiteration 18 Norm of the residual vector: 1.16542E-05 Microiteration 19 Norm of the residual vector: 2.36388E-05 Microiteration 20 Norm of the residual vector: 3.09968E-05 Microiteration 21 Norm of the residual vector: 4.91644E-05 Microiteration 22 Norm of the residual vector: 1.69028E-05 Microiteration 23 Norm of the residual vector: 1.25612E-05 Microiteration 24 Norm of the residual vector: 3.52966E-06 Microiteration 25 Norm of the residual vector: 2.14715E-06 Microiteration 26 Norm of the residual vector: 8.78301E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7291603700383575 [AU] SCF energy in microiteration 2 is -149.7294280895009990 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00252021850715 RMS of active difference density: 0.00045483425735 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 8 IS -149.7294280895009990 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 2.349 Wall time [min]: 0.166 Gradient norm: 1.3686E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 3.20767E-01 Microiteration 2 Norm of the residual vector: 7.84438E-02 Microiteration 3 Norm of the residual vector: 9.17196E-02 Microiteration 4 Norm of the residual vector: 3.91721E-02 Microiteration 5 Norm of the residual vector: 2.65903E-02 Microiteration 6 Norm of the residual vector: 1.53704E-02 Microiteration 7 Norm of the residual vector: 6.49453E-03 Microiteration 8 Norm of the residual vector: 8.49188E-03 Microiteration 9 Norm of the residual vector: 1.14504E-02 Microiteration 10 Norm of the residual vector: 8.08896E-03 Microiteration 11 Norm of the residual vector: 1.72876E-03 Microiteration 12 Norm of the residual vector: 8.47582E-04 Microiteration 13 Norm of the residual vector: 3.72471E-04 Microiteration 14 Norm of the residual vector: 1.77016E-04 Microiteration 15 Norm of the residual vector: 5.07754E-05 Microiteration 16 Norm of the residual vector: 3.65952E-05 Microiteration 17 Norm of the residual vector: 2.28067E-05 Microiteration 18 Norm of the residual vector: 1.85201E-05 Microiteration 19 Norm of the residual vector: 1.84362E-05 Microiteration 20 Norm of the residual vector: 5.42150E-05 Microiteration 21 Norm of the residual vector: 6.78760E-05 Microiteration 22 Norm of the residual vector: 7.21908E-05 Microiteration 23 Norm of the residual vector: 7.31912E-05 Microiteration 24 Norm of the residual vector: 7.06320E-05 Microiteration 25 Norm of the residual vector: 6.02703E-05 Microiteration 26 Norm of the residual vector: 9.22556E-06 Microiteration 27 Norm of the residual vector: 4.60841E-06 Microiteration 28 Norm of the residual vector: 1.57101E-06 Microiteration 29 Norm of the residual vector: 9.15827E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294013454505830 [AU] SCF energy in microiteration 2 is -149.7294297295942442 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00049741929320 RMS of active difference density: 0.00039508615295 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 9 IS -149.7294297295942442 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 2.737 Wall time [min]: 0.193 Gradient norm: 1.2412E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 5.80803E-02 Microiteration 2 Norm of the residual vector: 1.05819E-02 Microiteration 3 Norm of the residual vector: 2.05843E-02 Microiteration 4 Norm of the residual vector: 5.55393E-03 Microiteration 5 Norm of the residual vector: 7.73937E-03 Microiteration 6 Norm of the residual vector: 3.00825E-03 Microiteration 7 Norm of the residual vector: 2.43622E-03 Microiteration 8 Norm of the residual vector: 1.16952E-03 Microiteration 9 Norm of the residual vector: 4.09412E-04 Microiteration 10 Norm of the residual vector: 1.89676E-04 Microiteration 11 Norm of the residual vector: 6.57695E-05 Microiteration 12 Norm of the residual vector: 5.33169E-05 Microiteration 13 Norm of the residual vector: 4.62247E-05 Microiteration 14 Norm of the residual vector: 3.19505E-05 Microiteration 15 Norm of the residual vector: 3.00943E-05 Microiteration 16 Norm of the residual vector: 1.30196E-05 Microiteration 17 Norm of the residual vector: 8.55581E-06 Microiteration 18 Norm of the residual vector: 5.94839E-06 Microiteration 19 Norm of the residual vector: 2.73313E-06 Microiteration 20 Norm of the residual vector: 2.38492E-06 Microiteration 21 Norm of the residual vector: 8.85487E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294321997068494 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00045146658224 RMS of active difference density: 0.00189387600282 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 10 IS -149.7294321997068494 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 2.992 Wall time [min]: 0.210 Gradient norm: 1.3189E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 7.86520E-02 Microiteration 2 Norm of the residual vector: 1.01919E-02 Microiteration 3 Norm of the residual vector: 1.78774E-02 Microiteration 4 Norm of the residual vector: 1.26767E-02 Microiteration 5 Norm of the residual vector: 1.69961E-02 Microiteration 6 Norm of the residual vector: 1.38228E-03 Microiteration 7 Norm of the residual vector: 3.00557E-03 Microiteration 8 Norm of the residual vector: 2.85433E-03 Microiteration 9 Norm of the residual vector: 6.43443E-04 Microiteration 10 Norm of the residual vector: 6.24018E-04 Microiteration 11 Norm of the residual vector: 1.55603E-04 Microiteration 12 Norm of the residual vector: 8.76770E-05 Microiteration 13 Norm of the residual vector: 3.67113E-05 Microiteration 14 Norm of the residual vector: 1.98409E-05 Microiteration 15 Norm of the residual vector: 1.98636E-05 Microiteration 16 Norm of the residual vector: 1.92745E-05 Microiteration 17 Norm of the residual vector: 4.25579E-05 Microiteration 18 Norm of the residual vector: 5.22345E-05 Microiteration 19 Norm of the residual vector: 6.18800E-05 Microiteration 20 Norm of the residual vector: 5.43154E-05 Microiteration 21 Norm of the residual vector: 3.57878E-05 Microiteration 22 Norm of the residual vector: 1.20499E-05 Microiteration 23 Norm of the residual vector: 5.72536E-06 Microiteration 24 Norm of the residual vector: 4.51468E-06 Microiteration 25 Norm of the residual vector: 4.01607E-06 Microiteration 26 Norm of the residual vector: 1.24842E-06 Microiteration 27 Norm of the residual vector: 3.88925E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294348140364093 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00086986109558 RMS of active difference density: 0.00208269627741 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 11 IS -149.7294348140364093 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 3.304 Wall time [min]: 0.231 Gradient norm: 1.4972E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 7.94681E-02 Microiteration 2 Norm of the residual vector: 1.17826E-02 Microiteration 3 Norm of the residual vector: 1.46185E-02 Microiteration 4 Norm of the residual vector: 1.25924E-02 Microiteration 5 Norm of the residual vector: 2.89142E-02 Microiteration 6 Norm of the residual vector: 2.54915E-03 Microiteration 7 Norm of the residual vector: 6.99532E-03 Microiteration 8 Norm of the residual vector: 6.22347E-04 Microiteration 9 Norm of the residual vector: 7.59279E-04 Microiteration 10 Norm of the residual vector: 2.80413E-04 Microiteration 11 Norm of the residual vector: 1.00655E-04 Microiteration 12 Norm of the residual vector: 5.07948E-05 Microiteration 13 Norm of the residual vector: 3.05559E-05 Microiteration 14 Norm of the residual vector: 1.35938E-05 Microiteration 15 Norm of the residual vector: 1.18791E-05 Microiteration 16 Norm of the residual vector: 9.60743E-06 Microiteration 17 Norm of the residual vector: 9.42259E-06 Microiteration 18 Norm of the residual vector: 1.21645E-05 Microiteration 19 Norm of the residual vector: 2.16922E-05 Microiteration 20 Norm of the residual vector: 2.52341E-05 Microiteration 21 Norm of the residual vector: 2.54281E-05 Microiteration 22 Norm of the residual vector: 1.52525E-05 Microiteration 23 Norm of the residual vector: 7.69325E-06 Microiteration 24 Norm of the residual vector: 4.47232E-06 Microiteration 25 Norm of the residual vector: 1.42853E-06 Microiteration 26 Norm of the residual vector: 7.32617E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294397386887681 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00083777244206 RMS of active difference density: 0.00218492319163 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 12 IS -149.7294397386887681 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 3.612 Wall time [min]: 0.251 Gradient norm: 1.6014E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 9.93607E-02 Microiteration 2 Norm of the residual vector: 2.09397E-02 Microiteration 3 Norm of the residual vector: 1.98335E-02 Microiteration 4 Norm of the residual vector: 2.41961E-02 Microiteration 5 Norm of the residual vector: 2.28373E-02 Microiteration 6 Norm of the residual vector: 1.85541E-03 Microiteration 7 Norm of the residual vector: 2.72102E-03 Microiteration 8 Norm of the residual vector: 2.85371E-03 Microiteration 9 Norm of the residual vector: 1.06246E-03 Microiteration 10 Norm of the residual vector: 6.28093E-04 Microiteration 11 Norm of the residual vector: 3.94335E-04 Microiteration 12 Norm of the residual vector: 1.63888E-04 Microiteration 13 Norm of the residual vector: 9.02243E-05 Microiteration 14 Norm of the residual vector: 2.56063E-05 Microiteration 15 Norm of the residual vector: 1.90782E-05 Microiteration 16 Norm of the residual vector: 3.25153E-05 Microiteration 17 Norm of the residual vector: 3.68251E-05 Microiteration 18 Norm of the residual vector: 2.82437E-05 Microiteration 19 Norm of the residual vector: 4.26619E-05 Microiteration 20 Norm of the residual vector: 7.72435E-05 Microiteration 21 Norm of the residual vector: 5.18043E-05 Microiteration 22 Norm of the residual vector: 1.95571E-05 Microiteration 23 Norm of the residual vector: 1.18601E-05 Microiteration 24 Norm of the residual vector: 9.30577E-06 Microiteration 25 Norm of the residual vector: 2.58705E-06 Microiteration 26 Norm of the residual vector: 1.15920E-06 Microiteration 27 Norm of the residual vector: 7.54256E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294428090488054 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00100902031386 RMS of active difference density: 0.00242914100163 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 13 IS -149.7294428090488054 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 3.916 Wall time [min]: 0.272 Gradient norm: 1.8030E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 9.86534E-02 Microiteration 2 Norm of the residual vector: 2.98949E-02 Microiteration 3 Norm of the residual vector: 1.30888E-02 Microiteration 4 Norm of the residual vector: 1.77319E-02 Microiteration 5 Norm of the residual vector: 7.50584E-03 Microiteration 6 Norm of the residual vector: 2.82658E-03 Microiteration 7 Norm of the residual vector: 4.84788E-03 Microiteration 8 Norm of the residual vector: 4.39407E-03 Microiteration 9 Norm of the residual vector: 1.63082E-03 Microiteration 10 Norm of the residual vector: 4.66859E-04 Microiteration 11 Norm of the residual vector: 4.06581E-04 Microiteration 12 Norm of the residual vector: 1.02092E-04 Microiteration 13 Norm of the residual vector: 6.32120E-05 Microiteration 14 Norm of the residual vector: 4.84945E-05 Microiteration 15 Norm of the residual vector: 2.42288E-05 Microiteration 16 Norm of the residual vector: 1.26252E-05 Microiteration 17 Norm of the residual vector: 1.24019E-05 Microiteration 18 Norm of the residual vector: 2.20043E-05 Microiteration 19 Norm of the residual vector: 2.68992E-05 Microiteration 20 Norm of the residual vector: 3.04330E-05 Microiteration 21 Norm of the residual vector: 3.07449E-05 Microiteration 22 Norm of the residual vector: 1.61112E-05 Microiteration 23 Norm of the residual vector: 1.24466E-05 Microiteration 24 Norm of the residual vector: 4.27373E-06 Microiteration 25 Norm of the residual vector: 1.48185E-06 Microiteration 26 Norm of the residual vector: 1.23566E-06 Microiteration 27 Norm of the residual vector: 9.19502E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294508212581263 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00100430367398 RMS of active difference density: 0.00253445515615 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 14 IS -149.7294508212581263 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 4.222 Wall time [min]: 0.294 Gradient norm: 1.9393E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.13751E-01 Microiteration 2 Norm of the residual vector: 5.03775E-02 Microiteration 3 Norm of the residual vector: 1.25615E-02 Microiteration 4 Norm of the residual vector: 1.49897E-02 Microiteration 5 Norm of the residual vector: 2.02083E-02 Microiteration 6 Norm of the residual vector: 8.60071E-03 Microiteration 7 Norm of the residual vector: 7.39835E-03 Microiteration 8 Norm of the residual vector: 2.44142E-03 Microiteration 9 Norm of the residual vector: 3.68121E-04 Microiteration 10 Norm of the residual vector: 3.62428E-04 Microiteration 11 Norm of the residual vector: 1.16006E-04 Microiteration 12 Norm of the residual vector: 1.15433E-04 Microiteration 13 Norm of the residual vector: 2.95507E-05 Microiteration 14 Norm of the residual vector: 3.17858E-05 Microiteration 15 Norm of the residual vector: 2.24289E-05 Microiteration 16 Norm of the residual vector: 3.16370E-05 Microiteration 17 Norm of the residual vector: 4.12453E-05 Microiteration 18 Norm of the residual vector: 6.48797E-05 Microiteration 19 Norm of the residual vector: 6.03440E-05 Microiteration 20 Norm of the residual vector: 4.66596E-05 Microiteration 21 Norm of the residual vector: 3.55752E-05 Microiteration 22 Norm of the residual vector: 1.84454E-05 Microiteration 23 Norm of the residual vector: 1.43723E-05 Microiteration 24 Norm of the residual vector: 4.12111E-06 Microiteration 25 Norm of the residual vector: 1.28166E-06 Microiteration 26 Norm of the residual vector: 5.95204E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294551959090256 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00116547027838 RMS of active difference density: 0.00280794903394 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 15 IS -149.7294551959090256 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 4.517 Wall time [min]: 0.313 Gradient norm: 2.1705E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.13832E-01 Microiteration 2 Norm of the residual vector: 4.17398E-02 Microiteration 3 Norm of the residual vector: 8.88799E-03 Microiteration 4 Norm of the residual vector: 1.49760E-02 Microiteration 5 Norm of the residual vector: 6.40575E-03 Microiteration 6 Norm of the residual vector: 9.72619E-03 Microiteration 7 Norm of the residual vector: 3.60972E-03 Microiteration 8 Norm of the residual vector: 1.17773E-03 Microiteration 9 Norm of the residual vector: 3.80197E-04 Microiteration 10 Norm of the residual vector: 1.47745E-04 Microiteration 11 Norm of the residual vector: 1.17826E-04 Microiteration 12 Norm of the residual vector: 4.57027E-05 Microiteration 13 Norm of the residual vector: 2.82792E-05 Microiteration 14 Norm of the residual vector: 1.44908E-05 Microiteration 15 Norm of the residual vector: 1.42999E-05 Microiteration 16 Norm of the residual vector: 2.31238E-05 Microiteration 17 Norm of the residual vector: 2.31777E-05 Microiteration 18 Norm of the residual vector: 2.89465E-05 Microiteration 19 Norm of the residual vector: 2.83875E-05 Microiteration 20 Norm of the residual vector: 3.14452E-05 Microiteration 21 Norm of the residual vector: 1.29080E-05 Microiteration 22 Norm of the residual vector: 5.43936E-06 Microiteration 23 Norm of the residual vector: 2.58382E-06 Microiteration 24 Norm of the residual vector: 7.47257E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294672939188445 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00121600712237 RMS of active difference density: 0.00290411636979 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 16 IS -149.7294672939188445 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 4.799 Wall time [min]: 0.332 Gradient norm: 2.3327E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.43409E-01 Microiteration 2 Norm of the residual vector: 4.96601E-02 Microiteration 3 Norm of the residual vector: 1.51874E-02 Microiteration 4 Norm of the residual vector: 2.31336E-02 Microiteration 5 Norm of the residual vector: 4.73610E-02 Microiteration 6 Norm of the residual vector: 2.92164E-02 Microiteration 7 Norm of the residual vector: 1.12736E-02 Microiteration 8 Norm of the residual vector: 1.14416E-03 Microiteration 9 Norm of the residual vector: 4.26500E-04 Microiteration 10 Norm of the residual vector: 2.00997E-04 Microiteration 11 Norm of the residual vector: 1.76715E-04 Microiteration 12 Norm of the residual vector: 9.40609E-05 Microiteration 13 Norm of the residual vector: 5.61050E-05 Microiteration 14 Norm of the residual vector: 2.55685E-05 Microiteration 15 Norm of the residual vector: 2.50661E-05 Microiteration 16 Norm of the residual vector: 2.46537E-05 Microiteration 17 Norm of the residual vector: 4.59794E-05 Microiteration 18 Norm of the residual vector: 7.37530E-05 Microiteration 19 Norm of the residual vector: 8.86873E-05 Microiteration 20 Norm of the residual vector: 7.96969E-05 Microiteration 21 Norm of the residual vector: 4.85153E-05 Microiteration 22 Norm of the residual vector: 3.66047E-05 Microiteration 23 Norm of the residual vector: 1.04970E-05 Microiteration 24 Norm of the residual vector: 4.96209E-06 Microiteration 25 Norm of the residual vector: 2.59866E-06 Microiteration 26 Norm of the residual vector: 2.20979E-06 Microiteration 27 Norm of the residual vector: 2.00977E-06 Microiteration 28 Norm of the residual vector: 5.38412E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294737913639722 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00141733542148 RMS of active difference density: 0.00317756871164 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 17 IS -149.7294737913639722 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 5.111 Wall time [min]: 0.353 Gradient norm: 2.5843E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.45419E-01 Microiteration 2 Norm of the residual vector: 4.80320E-02 Microiteration 3 Norm of the residual vector: 1.97084E-02 Microiteration 4 Norm of the residual vector: 5.87995E-03 Microiteration 5 Norm of the residual vector: 5.62828E-03 Microiteration 6 Norm of the residual vector: 5.79858E-03 Microiteration 7 Norm of the residual vector: 7.63332E-03 Microiteration 8 Norm of the residual vector: 3.95942E-03 Microiteration 9 Norm of the residual vector: 2.95929E-04 Microiteration 10 Norm of the residual vector: 1.92984E-04 Microiteration 11 Norm of the residual vector: 1.14638E-04 Microiteration 12 Norm of the residual vector: 9.18582E-05 Microiteration 13 Norm of the residual vector: 3.82631E-05 Microiteration 14 Norm of the residual vector: 1.75770E-05 Microiteration 15 Norm of the residual vector: 1.73004E-05 Microiteration 16 Norm of the residual vector: 1.85515E-05 Microiteration 17 Norm of the residual vector: 3.49482E-05 Microiteration 18 Norm of the residual vector: 3.29190E-05 Microiteration 19 Norm of the residual vector: 6.18943E-05 Microiteration 20 Norm of the residual vector: 2.49644E-05 Microiteration 21 Norm of the residual vector: 1.38579E-05 Microiteration 22 Norm of the residual vector: 7.28436E-06 Microiteration 23 Norm of the residual vector: 1.85691E-06 Microiteration 24 Norm of the residual vector: 9.17945E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7294924351866143 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00142166844632 RMS of active difference density: 0.00322937329403 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 18 IS -149.7294924351866143 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 5.394 Wall time [min]: 0.372 Gradient norm: 2.7552E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.82963E-01 Microiteration 2 Norm of the residual vector: 9.73706E-03 Microiteration 3 Norm of the residual vector: 1.85204E-02 Microiteration 4 Norm of the residual vector: 1.04584E-02 Microiteration 5 Norm of the residual vector: 1.30967E-02 Microiteration 6 Norm of the residual vector: 6.93719E-03 Microiteration 7 Norm of the residual vector: 1.71326E-02 Microiteration 8 Norm of the residual vector: 9.75951E-03 Microiteration 9 Norm of the residual vector: 1.50593E-03 Microiteration 10 Norm of the residual vector: 1.78957E-03 Microiteration 11 Norm of the residual vector: 6.54118E-04 Microiteration 12 Norm of the residual vector: 1.59225E-04 Microiteration 13 Norm of the residual vector: 5.18659E-05 Microiteration 14 Norm of the residual vector: 5.73054E-05 Microiteration 15 Norm of the residual vector: 2.92115E-05 Microiteration 16 Norm of the residual vector: 2.72120E-05 Microiteration 17 Norm of the residual vector: 3.41453E-05 Microiteration 18 Norm of the residual vector: 5.53655E-05 Microiteration 19 Norm of the residual vector: 5.72073E-05 Microiteration 20 Norm of the residual vector: 1.12600E-04 Microiteration 21 Norm of the residual vector: 8.47329E-05 Microiteration 22 Norm of the residual vector: 4.98733E-05 Microiteration 23 Norm of the residual vector: 3.54678E-05 Microiteration 24 Norm of the residual vector: 2.39477E-05 Microiteration 25 Norm of the residual vector: 1.08254E-05 Microiteration 26 Norm of the residual vector: 4.51113E-06 Microiteration 27 Norm of the residual vector: 1.71831E-06 Microiteration 28 Norm of the residual vector: 8.71629E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7295009474661072 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00167773429662 RMS of active difference density: 0.00345350400202 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 19 IS -149.7295009474661072 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 5.714 Wall time [min]: 0.393 Gradient norm: 2.9738E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.82961E-01 Microiteration 2 Norm of the residual vector: 2.26774E-02 Microiteration 3 Norm of the residual vector: 2.33106E-02 Microiteration 4 Norm of the residual vector: 7.78396E-03 Microiteration 5 Norm of the residual vector: 7.05724E-03 Microiteration 6 Norm of the residual vector: 3.47990E-03 Microiteration 7 Norm of the residual vector: 4.39283E-03 Microiteration 8 Norm of the residual vector: 3.98590E-03 Microiteration 9 Norm of the residual vector: 9.60602E-04 Microiteration 10 Norm of the residual vector: 2.62592E-04 Microiteration 11 Norm of the residual vector: 1.09683E-04 Microiteration 12 Norm of the residual vector: 6.15656E-05 Microiteration 13 Norm of the residual vector: 3.87782E-05 Microiteration 14 Norm of the residual vector: 2.68923E-05 Microiteration 15 Norm of the residual vector: 1.93550E-05 Microiteration 16 Norm of the residual vector: 1.88059E-05 Microiteration 17 Norm of the residual vector: 2.55033E-05 Microiteration 18 Norm of the residual vector: 4.29340E-05 Microiteration 19 Norm of the residual vector: 4.90688E-05 Microiteration 20 Norm of the residual vector: 3.10340E-05 Microiteration 21 Norm of the residual vector: 1.57577E-05 Microiteration 22 Norm of the residual vector: 8.56877E-06 Microiteration 23 Norm of the residual vector: 3.14670E-06 Microiteration 24 Norm of the residual vector: 1.32691E-06 Microiteration 25 Norm of the residual vector: 6.02021E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7295288859100708 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00166197292250 RMS of active difference density: 0.00338402658724 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 20 IS -149.7295288859100708 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 6.007 Wall time [min]: 0.414 Gradient norm: 3.0998E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 3.15382E-01 Microiteration 2 Norm of the residual vector: 8.43770E-02 Microiteration 3 Norm of the residual vector: 4.80412E-02 Microiteration 4 Norm of the residual vector: 1.09945E-02 Microiteration 5 Norm of the residual vector: 5.34350E-03 Microiteration 6 Norm of the residual vector: 5.36555E-03 Microiteration 7 Norm of the residual vector: 2.18647E-02 Microiteration 8 Norm of the residual vector: 1.10966E-02 Microiteration 9 Norm of the residual vector: 1.87086E-03 Microiteration 10 Norm of the residual vector: 5.96018E-04 Microiteration 11 Norm of the residual vector: 4.08505E-04 Microiteration 12 Norm of the residual vector: 2.74436E-04 Microiteration 13 Norm of the residual vector: 5.00974E-05 Microiteration 14 Norm of the residual vector: 7.82813E-05 Microiteration 15 Norm of the residual vector: 4.04017E-05 Microiteration 16 Norm of the residual vector: 3.54354E-05 Microiteration 17 Norm of the residual vector: 2.46847E-05 Microiteration 18 Norm of the residual vector: 4.09604E-05 Microiteration 19 Norm of the residual vector: 8.30110E-05 Microiteration 20 Norm of the residual vector: 1.10188E-04 Microiteration 21 Norm of the residual vector: 6.85207E-05 Microiteration 22 Norm of the residual vector: 3.03629E-05 Microiteration 23 Norm of the residual vector: 2.62796E-05 Microiteration 24 Norm of the residual vector: 8.12769E-06 Microiteration 25 Norm of the residual vector: 3.07284E-06 Microiteration 26 Norm of the residual vector: 1.69219E-06 Microiteration 27 Norm of the residual vector: 1.04288E-06 Microiteration 28 Norm of the residual vector: 3.24313E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7295109533194477 [AU] SCF energy in microiteration 2 is -149.7295367523626339 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00101898491072 RMS of active difference density: 0.00130124126247 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 21 IS -149.7295367523626339 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 6.393 Wall time [min]: 0.442 Gradient norm: 3.1637E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.11288E-01 Microiteration 2 Norm of the residual vector: 3.21309E-02 Microiteration 3 Norm of the residual vector: 1.57078E-02 Microiteration 4 Norm of the residual vector: 7.25878E-03 Microiteration 5 Norm of the residual vector: 3.74335E-03 Microiteration 6 Norm of the residual vector: 9.86881E-03 Microiteration 7 Norm of the residual vector: 1.79311E-03 Microiteration 8 Norm of the residual vector: 7.46026E-04 Microiteration 9 Norm of the residual vector: 2.28019E-04 Microiteration 10 Norm of the residual vector: 1.47902E-04 Microiteration 11 Norm of the residual vector: 9.53334E-05 Microiteration 12 Norm of the residual vector: 1.03942E-04 Microiteration 13 Norm of the residual vector: 3.03005E-05 Microiteration 14 Norm of the residual vector: 2.86753E-05 Microiteration 15 Norm of the residual vector: 3.46190E-05 Microiteration 16 Norm of the residual vector: 6.88030E-05 Microiteration 17 Norm of the residual vector: 7.14839E-05 Microiteration 18 Norm of the residual vector: 4.98633E-05 Microiteration 19 Norm of the residual vector: 3.66901E-05 Microiteration 20 Norm of the residual vector: 1.68039E-05 Microiteration 21 Norm of the residual vector: 1.34511E-05 Microiteration 22 Norm of the residual vector: 7.84203E-06 Microiteration 23 Norm of the residual vector: 2.13890E-06 Microiteration 24 Norm of the residual vector: 2.51809E-06 Microiteration 25 Norm of the residual vector: 7.70588E-06 Microiteration 26 Norm of the residual vector: 2.39037E-06 Microiteration 27 Norm of the residual vector: 9.65799E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7295608316935613 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00095648001325 RMS of active difference density: 0.00335476111553 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 22 IS -149.7295608316935613 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 6.700 Wall time [min]: 0.462 Gradient norm: 3.1819E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.30899E-01 Microiteration 2 Norm of the residual vector: 6.05975E-02 Microiteration 3 Norm of the residual vector: 2.16325E-02 Microiteration 4 Norm of the residual vector: 8.81763E-03 Microiteration 5 Norm of the residual vector: 7.96041E-03 Microiteration 6 Norm of the residual vector: 3.85189E-03 Microiteration 7 Norm of the residual vector: 9.64555E-03 Microiteration 8 Norm of the residual vector: 1.02355E-02 Microiteration 9 Norm of the residual vector: 7.33685E-03 Microiteration 10 Norm of the residual vector: 5.17350E-03 Microiteration 11 Norm of the residual vector: 2.02405E-03 Microiteration 12 Norm of the residual vector: 7.42755E-04 Microiteration 13 Norm of the residual vector: 2.05803E-04 Microiteration 14 Norm of the residual vector: 1.89782E-04 Microiteration 15 Norm of the residual vector: 9.27386E-05 Microiteration 16 Norm of the residual vector: 3.85447E-05 Microiteration 17 Norm of the residual vector: 1.78523E-05 Microiteration 18 Norm of the residual vector: 1.75459E-05 Microiteration 19 Norm of the residual vector: 1.72807E-05 Microiteration 20 Norm of the residual vector: 2.67024E-05 Microiteration 21 Norm of the residual vector: 4.96818E-05 Microiteration 22 Norm of the residual vector: 4.57097E-05 Microiteration 23 Norm of the residual vector: 4.23807E-05 Microiteration 24 Norm of the residual vector: 3.15988E-05 Microiteration 25 Norm of the residual vector: 1.65103E-05 Microiteration 26 Norm of the residual vector: 6.47412E-06 Microiteration 27 Norm of the residual vector: 2.51514E-06 Microiteration 28 Norm of the residual vector: 1.83921E-06 Microiteration 29 Norm of the residual vector: 2.11043E-06 Microiteration 30 Norm of the residual vector: 2.98886E-06 Microiteration 31 Norm of the residual vector: 1.27712E-06 Microiteration 32 Norm of the residual vector: 8.01115E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7295675702025335 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00209375374852 RMS of active difference density: 0.00326029621425 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 23 IS -149.7295675702025335 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 7.047 Wall time [min]: 0.485 Gradient norm: 3.1102E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.52718E-01 Microiteration 2 Norm of the residual vector: 2.80184E-02 Microiteration 3 Norm of the residual vector: 2.29142E-03 Microiteration 4 Norm of the residual vector: 1.21392E-02 Microiteration 5 Norm of the residual vector: 9.41155E-03 Microiteration 6 Norm of the residual vector: 2.59775E-03 Microiteration 7 Norm of the residual vector: 8.25700E-04 Microiteration 8 Norm of the residual vector: 6.71864E-04 Microiteration 9 Norm of the residual vector: 3.40778E-04 Microiteration 10 Norm of the residual vector: 2.74153E-04 Microiteration 11 Norm of the residual vector: 8.71050E-05 Microiteration 12 Norm of the residual vector: 4.76140E-05 Microiteration 13 Norm of the residual vector: 2.02425E-05 Microiteration 14 Norm of the residual vector: 1.97425E-05 Microiteration 15 Norm of the residual vector: 2.23422E-05 Microiteration 16 Norm of the residual vector: 8.26131E-05 Microiteration 17 Norm of the residual vector: 5.23364E-05 Microiteration 18 Norm of the residual vector: 4.56583E-05 Microiteration 19 Norm of the residual vector: 2.75799E-05 Microiteration 20 Norm of the residual vector: 6.74629E-05 Microiteration 21 Norm of the residual vector: 1.60086E-05 Microiteration 22 Norm of the residual vector: 1.02069E-05 Microiteration 23 Norm of the residual vector: 5.25713E-06 Microiteration 24 Norm of the residual vector: 2.48745E-06 Microiteration 25 Norm of the residual vector: 8.35330E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7296116802638721 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00143232080841 RMS of active difference density: 0.00276910827943 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 24 IS -149.7296116802638721 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 7.339 Wall time [min]: 0.507 Gradient norm: 3.0138E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 3.13793E-01 Microiteration 2 Norm of the residual vector: 9.66039E-02 Microiteration 3 Norm of the residual vector: 3.70085E-02 Microiteration 4 Norm of the residual vector: 1.38084E-02 Microiteration 5 Norm of the residual vector: 1.67905E-02 Microiteration 6 Norm of the residual vector: 9.35086E-03 Microiteration 7 Norm of the residual vector: 1.04762E-02 Microiteration 8 Norm of the residual vector: 2.69595E-02 Microiteration 9 Norm of the residual vector: 5.84482E-03 Microiteration 10 Norm of the residual vector: 4.35254E-03 Microiteration 11 Norm of the residual vector: 3.10436E-03 Microiteration 12 Norm of the residual vector: 9.58719E-04 Microiteration 13 Norm of the residual vector: 2.53078E-04 Microiteration 14 Norm of the residual vector: 1.17532E-04 Microiteration 15 Norm of the residual vector: 8.91244E-05 Microiteration 16 Norm of the residual vector: 6.02708E-05 Microiteration 17 Norm of the residual vector: 4.27023E-05 Microiteration 18 Norm of the residual vector: 3.85503E-05 Microiteration 19 Norm of the residual vector: 4.02617E-05 Microiteration 20 Norm of the residual vector: 9.25196E-05 Microiteration 21 Norm of the residual vector: 9.12615E-05 Microiteration 22 Norm of the residual vector: 9.22628E-05 Microiteration 23 Norm of the residual vector: 7.17608E-05 Microiteration 24 Norm of the residual vector: 7.75787E-05 Microiteration 25 Norm of the residual vector: 2.09327E-05 Microiteration 26 Norm of the residual vector: 4.80814E-06 Microiteration 27 Norm of the residual vector: 3.64948E-06 Microiteration 28 Norm of the residual vector: 1.92238E-06 Microiteration 29 Norm of the residual vector: 1.81484E-06 Microiteration 30 Norm of the residual vector: 3.49883E-06 Microiteration 31 Norm of the residual vector: 2.45966E-06 Microiteration 32 Norm of the residual vector: 1.51112E-06 Microiteration 33 Norm of the residual vector: 7.92063E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7295800019607555 [AU] SCF energy in microiteration 2 is -149.7296159127856185 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00076609816087 RMS of active difference density: 0.00070630494969 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 25 IS -149.7296159127856185 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 7.765 Wall time [min]: 0.537 Gradient norm: 2.8984E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 8.28142E-02 Microiteration 2 Norm of the residual vector: 2.44769E-02 Microiteration 3 Norm of the residual vector: 5.40488E-03 Microiteration 4 Norm of the residual vector: 4.56924E-03 Microiteration 5 Norm of the residual vector: 1.87607E-03 Microiteration 6 Norm of the residual vector: 5.53505E-04 Microiteration 7 Norm of the residual vector: 2.88710E-04 Microiteration 8 Norm of the residual vector: 1.55806E-04 Microiteration 9 Norm of the residual vector: 9.02722E-05 Microiteration 10 Norm of the residual vector: 6.87676E-05 Microiteration 11 Norm of the residual vector: 1.91260E-05 Microiteration 12 Norm of the residual vector: 1.76184E-05 Microiteration 13 Norm of the residual vector: 1.71708E-05 Microiteration 14 Norm of the residual vector: 2.15789E-05 Microiteration 15 Norm of the residual vector: 2.57559E-05 Microiteration 16 Norm of the residual vector: 3.68256E-05 Microiteration 17 Norm of the residual vector: 4.96514E-05 Microiteration 18 Norm of the residual vector: 1.35265E-05 Microiteration 19 Norm of the residual vector: 9.99820E-06 Microiteration 20 Norm of the residual vector: 1.57171E-06 Microiteration 21 Norm of the residual vector: 1.17361E-06 Microiteration 22 Norm of the residual vector: 7.30780E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7296401605797769 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00064320115822 RMS of active difference density: 0.00236737643751 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 26 IS -149.7296401605797769 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 8.034 Wall time [min]: 0.554 Gradient norm: 2.6222E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.67013E-01 Microiteration 2 Norm of the residual vector: 5.03220E-02 Microiteration 3 Norm of the residual vector: 2.13876E-02 Microiteration 4 Norm of the residual vector: 5.94961E-03 Microiteration 5 Norm of the residual vector: 6.43167E-03 Microiteration 6 Norm of the residual vector: 9.14503E-03 Microiteration 7 Norm of the residual vector: 3.77436E-03 Microiteration 8 Norm of the residual vector: 5.61700E-03 Microiteration 9 Norm of the residual vector: 9.92241E-04 Microiteration 10 Norm of the residual vector: 5.46265E-04 Microiteration 11 Norm of the residual vector: 3.62235E-04 Microiteration 12 Norm of the residual vector: 2.02157E-04 Microiteration 13 Norm of the residual vector: 5.62939E-05 Microiteration 14 Norm of the residual vector: 4.76621E-05 Microiteration 15 Norm of the residual vector: 3.26860E-05 Microiteration 16 Norm of the residual vector: 2.54029E-05 Microiteration 17 Norm of the residual vector: 2.71901E-05 Microiteration 18 Norm of the residual vector: 2.88623E-05 Microiteration 19 Norm of the residual vector: 5.92179E-05 Microiteration 20 Norm of the residual vector: 5.69642E-05 Microiteration 21 Norm of the residual vector: 3.68515E-05 Microiteration 22 Norm of the residual vector: 5.11433E-05 Microiteration 23 Norm of the residual vector: 3.12685E-05 Microiteration 24 Norm of the residual vector: 2.45674E-05 Microiteration 25 Norm of the residual vector: 4.71498E-06 Microiteration 26 Norm of the residual vector: 3.09526E-06 Microiteration 27 Norm of the residual vector: 2.84357E-06 Microiteration 28 Norm of the residual vector: 2.61247E-05 Microiteration 29 Norm of the residual vector: 1.10133E-05 Microiteration 30 Norm of the residual vector: 2.99336E-06 Microiteration 31 Norm of the residual vector: 2.17980E-06 Microiteration 32 Norm of the residual vector: 1.11352E-06 Microiteration 33 Norm of the residual vector: 5.43791E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7296426067407253 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00152747899489 RMS of active difference density: 0.00207589298293 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 27 IS -149.7296426067407253 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 8.388 Wall time [min]: 0.578 Gradient norm: 2.0563E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.10919E-01 Microiteration 2 Norm of the residual vector: 2.42658E-02 Microiteration 3 Norm of the residual vector: 1.27899E-02 Microiteration 4 Norm of the residual vector: 2.19877E-02 Microiteration 5 Norm of the residual vector: 1.83738E-02 Microiteration 6 Norm of the residual vector: 7.64542E-03 Microiteration 7 Norm of the residual vector: 1.88696E-03 Microiteration 8 Norm of the residual vector: 1.08915E-03 Microiteration 9 Norm of the residual vector: 2.10899E-04 Microiteration 10 Norm of the residual vector: 1.78601E-04 Microiteration 11 Norm of the residual vector: 1.28456E-04 Microiteration 12 Norm of the residual vector: 8.89083E-05 Microiteration 13 Norm of the residual vector: 2.48945E-05 Microiteration 14 Norm of the residual vector: 1.24654E-05 Microiteration 15 Norm of the residual vector: 4.99359E-06 Microiteration 16 Norm of the residual vector: 4.83244E-06 Microiteration 17 Norm of the residual vector: 5.29720E-06 Microiteration 18 Norm of the residual vector: 5.74657E-06 Microiteration 19 Norm of the residual vector: 9.09747E-06 Microiteration 20 Norm of the residual vector: 8.29528E-06 Microiteration 21 Norm of the residual vector: 8.12288E-06 Microiteration 22 Norm of the residual vector: 2.22314E-06 Microiteration 23 Norm of the residual vector: 1.86684E-06 Microiteration 24 Norm of the residual vector: 9.82519E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7296703503517108 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00104811513882 RMS of active difference density: 0.00146946155895 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 28 IS -149.7296703503517108 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 8.670 Wall time [min]: 0.598 Gradient norm: 1.8430E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.21671E-01 Microiteration 2 Norm of the residual vector: 6.17342E-02 Microiteration 3 Norm of the residual vector: 2.84415E-02 Microiteration 4 Norm of the residual vector: 1.25988E-02 Microiteration 5 Norm of the residual vector: 1.25372E-02 Microiteration 6 Norm of the residual vector: 5.13437E-03 Microiteration 7 Norm of the residual vector: 2.52260E-03 Microiteration 8 Norm of the residual vector: 1.00031E-03 Microiteration 9 Norm of the residual vector: 6.28818E-04 Microiteration 10 Norm of the residual vector: 1.71803E-04 Microiteration 11 Norm of the residual vector: 7.27904E-05 Microiteration 12 Norm of the residual vector: 3.52992E-05 Microiteration 13 Norm of the residual vector: 3.18884E-05 Microiteration 14 Norm of the residual vector: 8.05898E-06 Microiteration 15 Norm of the residual vector: 6.66513E-06 Microiteration 16 Norm of the residual vector: 4.93214E-06 Microiteration 17 Norm of the residual vector: 5.03579E-06 Microiteration 18 Norm of the residual vector: 1.81756E-06 Microiteration 19 Norm of the residual vector: 8.75908E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7296584538796367 [AU] SCF energy in microiteration 2 is -149.7296747699268735 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00071337163485 RMS of active difference density: 0.00045277506803 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 29 IS -149.7296747699268735 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 8.980 Wall time [min]: 0.621 Gradient norm: 1.6889E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 7.31979E-02 Microiteration 2 Norm of the residual vector: 2.28863E-02 Microiteration 3 Norm of the residual vector: 1.01643E-02 Microiteration 4 Norm of the residual vector: 6.76944E-03 Microiteration 5 Norm of the residual vector: 4.34059E-03 Microiteration 6 Norm of the residual vector: 5.94512E-04 Microiteration 7 Norm of the residual vector: 8.30100E-04 Microiteration 8 Norm of the residual vector: 1.80669E-04 Microiteration 9 Norm of the residual vector: 1.30464E-04 Microiteration 10 Norm of the residual vector: 7.99922E-05 Microiteration 11 Norm of the residual vector: 3.66146E-05 Microiteration 12 Norm of the residual vector: 2.56556E-05 Microiteration 13 Norm of the residual vector: 1.14535E-05 Microiteration 14 Norm of the residual vector: 1.61705E-05 Microiteration 15 Norm of the residual vector: 1.08150E-05 Microiteration 16 Norm of the residual vector: 1.73456E-05 Microiteration 17 Norm of the residual vector: 2.43351E-05 Microiteration 18 Norm of the residual vector: 1.55706E-05 Microiteration 19 Norm of the residual vector: 1.55005E-05 Microiteration 20 Norm of the residual vector: 7.93893E-06 Microiteration 21 Norm of the residual vector: 5.27382E-06 Microiteration 22 Norm of the residual vector: 3.26238E-06 Microiteration 23 Norm of the residual vector: 1.29723E-06 Microiteration 24 Norm of the residual vector: 8.83136E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7296824305699374 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00064459977179 RMS of active difference density: 0.00112347594032 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 30 IS -149.7296824305699374 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 9.260 Wall time [min]: 0.639 Gradient norm: 1.2346E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.28173E-01 Microiteration 2 Norm of the residual vector: 4.38437E-02 Microiteration 3 Norm of the residual vector: 2.13426E-02 Microiteration 4 Norm of the residual vector: 9.29085E-03 Microiteration 5 Norm of the residual vector: 2.44178E-03 Microiteration 6 Norm of the residual vector: 8.73366E-03 Microiteration 7 Norm of the residual vector: 3.16870E-03 Microiteration 8 Norm of the residual vector: 9.91160E-04 Microiteration 9 Norm of the residual vector: 2.86698E-04 Microiteration 10 Norm of the residual vector: 1.18589E-04 Microiteration 11 Norm of the residual vector: 8.59197E-05 Microiteration 12 Norm of the residual vector: 4.66388E-05 Microiteration 13 Norm of the residual vector: 1.67298E-05 Microiteration 14 Norm of the residual vector: 1.29985E-05 Microiteration 15 Norm of the residual vector: 4.38499E-06 Microiteration 16 Norm of the residual vector: 3.91825E-06 Microiteration 17 Norm of the residual vector: 1.58839E-06 Microiteration 18 Norm of the residual vector: 1.37028E-06 Microiteration 19 Norm of the residual vector: 1.33997E-06 Microiteration 20 Norm of the residual vector: 2.04948E-06 Microiteration 21 Norm of the residual vector: 3.04843E-06 Microiteration 22 Norm of the residual vector: 3.86219E-06 Microiteration 23 Norm of the residual vector: 1.79930E-06 Microiteration 24 Norm of the residual vector: 9.65513E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7296828945582376 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00118104564007 RMS of active difference density: 0.00083119593586 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 31 IS -149.7296828945582376 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 9.548 Wall time [min]: 0.659 Gradient norm: 9.0907E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 9.09073E-04 Microiteration 2 Norm of the residual vector: 2.14672E-03 Microiteration 3 Norm of the residual vector: 8.49069E-04 Microiteration 4 Norm of the residual vector: 7.51998E-04 Microiteration 5 Norm of the residual vector: 2.04437E-04 Microiteration 6 Norm of the residual vector: 2.98241E-04 Microiteration 7 Norm of the residual vector: 1.21944E-04 Microiteration 8 Norm of the residual vector: 3.42379E-05 Microiteration 9 Norm of the residual vector: 9.34570E-06 Microiteration 10 Norm of the residual vector: 8.78882E-06 Microiteration 11 Norm of the residual vector: 1.00015E-05 Microiteration 12 Norm of the residual vector: 6.78353E-06 Microiteration 13 Norm of the residual vector: 8.90458E-06 Microiteration 14 Norm of the residual vector: 6.73378E-06 Microiteration 15 Norm of the residual vector: 1.62345E-05 Microiteration 16 Norm of the residual vector: 1.07217E-05 Microiteration 17 Norm of the residual vector: 7.07809E-06 Microiteration 18 Norm of the residual vector: 4.04641E-06 Microiteration 19 Norm of the residual vector: 1.85148E-06 Microiteration 20 Norm of the residual vector: 4.55498E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00079040271511 RMS of active difference density: 0.00054256021791 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 32 IS -149.7296908338697676 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 9.770 Wall time [min]: 0.675 Gradient norm: 6.8480E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 6.84803E-04 Microiteration 2 Norm of the residual vector: 4.10990E-04 Microiteration 3 Norm of the residual vector: 2.14810E-04 Microiteration 4 Norm of the residual vector: 1.26571E-04 Microiteration 5 Norm of the residual vector: 8.84358E-05 Microiteration 6 Norm of the residual vector: 1.03926E-04 Microiteration 7 Norm of the residual vector: 4.93315E-05 Microiteration 8 Norm of the residual vector: 2.30096E-05 Microiteration 9 Norm of the residual vector: 7.57886E-06 Microiteration 10 Norm of the residual vector: 5.17493E-06 Microiteration 11 Norm of the residual vector: 4.79884E-06 Microiteration 12 Norm of the residual vector: 6.36143E-06 Microiteration 13 Norm of the residual vector: 8.22999E-06 Microiteration 14 Norm of the residual vector: 6.17669E-06 Microiteration 15 Norm of the residual vector: 1.01264E-05 Microiteration 16 Norm of the residual vector: 5.38125E-06 Microiteration 17 Norm of the residual vector: 2.22508E-06 Microiteration 18 Norm of the residual vector: 1.24445E-06 Microiteration 19 Norm of the residual vector: 4.37620E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00001913911504 RMS of active difference density: 0.00038934816278 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 33 IS -149.7296921859572478 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 9.983 Wall time [min]: 0.693 Gradient norm: 4.9580E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 4.95797E-04 Microiteration 2 Norm of the residual vector: 3.13829E-04 Microiteration 3 Norm of the residual vector: 1.47215E-04 Microiteration 4 Norm of the residual vector: 1.31948E-04 Microiteration 5 Norm of the residual vector: 7.58934E-05 Microiteration 6 Norm of the residual vector: 7.90536E-05 Microiteration 7 Norm of the residual vector: 3.22727E-05 Microiteration 8 Norm of the residual vector: 1.37667E-05 Microiteration 9 Norm of the residual vector: 5.43633E-06 Microiteration 10 Norm of the residual vector: 4.04187E-06 Microiteration 11 Norm of the residual vector: 2.61058E-06 Microiteration 12 Norm of the residual vector: 3.24013E-06 Microiteration 13 Norm of the residual vector: 3.71390E-06 Microiteration 14 Norm of the residual vector: 3.74222E-06 Microiteration 15 Norm of the residual vector: 6.22632E-06 Microiteration 16 Norm of the residual vector: 3.48605E-06 Microiteration 17 Norm of the residual vector: 1.40028E-06 Microiteration 18 Norm of the residual vector: 7.82692E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000168885176 RMS of active difference density: 0.00027491708949 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 34 IS -149.7296928886258911 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 10.190 Wall time [min]: 0.707 Gradient norm: 3.5216E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 3.52164E-04 Microiteration 2 Norm of the residual vector: 2.21416E-04 Microiteration 3 Norm of the residual vector: 1.05018E-04 Microiteration 4 Norm of the residual vector: 9.36177E-05 Microiteration 5 Norm of the residual vector: 5.40995E-05 Microiteration 6 Norm of the residual vector: 5.64051E-05 Microiteration 7 Norm of the residual vector: 2.30851E-05 Microiteration 8 Norm of the residual vector: 9.62799E-06 Microiteration 9 Norm of the residual vector: 3.87600E-06 Microiteration 10 Norm of the residual vector: 2.88132E-06 Microiteration 11 Norm of the residual vector: 1.82646E-06 Microiteration 12 Norm of the residual vector: 2.23667E-06 Microiteration 13 Norm of the residual vector: 2.51441E-06 Microiteration 14 Norm of the residual vector: 2.59435E-06 Microiteration 15 Norm of the residual vector: 4.29959E-06 Microiteration 16 Norm of the residual vector: 2.47152E-06 Microiteration 17 Norm of the residual vector: 9.90545E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000114651685 RMS of active difference density: 0.00019255907428 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 35 IS -149.7296932448320774 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 10.389 Wall time [min]: 0.721 Gradient norm: 2.4766E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.47656E-04 Microiteration 2 Norm of the residual vector: 1.53614E-04 Microiteration 3 Norm of the residual vector: 7.40752E-05 Microiteration 4 Norm of the residual vector: 6.55226E-05 Microiteration 5 Norm of the residual vector: 3.82283E-05 Microiteration 6 Norm of the residual vector: 3.99588E-05 Microiteration 7 Norm of the residual vector: 1.64681E-05 Microiteration 8 Norm of the residual vector: 6.78804E-06 Microiteration 9 Norm of the residual vector: 2.73990E-06 Microiteration 10 Norm of the residual vector: 2.01854E-06 Microiteration 11 Norm of the residual vector: 1.29473E-06 Microiteration 12 Norm of the residual vector: 1.55829E-06 Microiteration 13 Norm of the residual vector: 1.73328E-06 Microiteration 14 Norm of the residual vector: 1.82602E-06 Microiteration 15 Norm of the residual vector: 3.09372E-06 Microiteration 16 Norm of the residual vector: 1.78553E-06 Microiteration 17 Norm of the residual vector: 6.97804E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000080822592 RMS of active difference density: 0.00013412099496 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 36 IS -149.7296934217191051 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 10.587 Wall time [min]: 0.735 Gradient norm: 1.7300E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.73004E-04 Microiteration 2 Norm of the residual vector: 1.06678E-04 Microiteration 3 Norm of the residual vector: 5.18368E-05 Microiteration 4 Norm of the residual vector: 4.58517E-05 Microiteration 5 Norm of the residual vector: 2.66893E-05 Microiteration 6 Norm of the residual vector: 2.79587E-05 Microiteration 7 Norm of the residual vector: 1.15779E-05 Microiteration 8 Norm of the residual vector: 4.73577E-06 Microiteration 9 Norm of the residual vector: 1.91853E-06 Microiteration 10 Norm of the residual vector: 1.40465E-06 Microiteration 11 Norm of the residual vector: 8.91540E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000021688052 RMS of active difference density: 0.00009304578427 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 37 IS -149.7296935082661378 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 10.735 Wall time [min]: 0.748 Gradient norm: 1.2030E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.20305E-04 Microiteration 2 Norm of the residual vector: 7.37968E-05 Microiteration 3 Norm of the residual vector: 3.60936E-05 Microiteration 4 Norm of the residual vector: 3.19132E-05 Microiteration 5 Norm of the residual vector: 1.82685E-05 Microiteration 6 Norm of the residual vector: 1.92120E-05 Microiteration 7 Norm of the residual vector: 8.09043E-06 Microiteration 8 Norm of the residual vector: 3.40840E-06 Microiteration 9 Norm of the residual vector: 1.36002E-06 Microiteration 10 Norm of the residual vector: 1.27625E-06 Microiteration 11 Norm of the residual vector: 1.55619E-06 Microiteration 12 Norm of the residual vector: 2.33690E-06 Microiteration 13 Norm of the residual vector: 2.36104E-06 Microiteration 14 Norm of the residual vector: 1.89013E-06 Microiteration 15 Norm of the residual vector: 1.93860E-06 Microiteration 16 Norm of the residual vector: 9.20584E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000076540378 RMS of active difference density: 0.00006438476699 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 38 IS -149.7296935501820769 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 10.925 Wall time [min]: 0.761 Gradient norm: 8.3313E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 8.33130E-05 Microiteration 2 Norm of the residual vector: 5.12777E-05 Microiteration 3 Norm of the residual vector: 2.49626E-05 Microiteration 4 Norm of the residual vector: 2.22326E-05 Microiteration 5 Norm of the residual vector: 1.27347E-05 Microiteration 6 Norm of the residual vector: 1.33760E-05 Microiteration 7 Norm of the residual vector: 5.57694E-06 Microiteration 8 Norm of the residual vector: 2.28473E-06 Microiteration 9 Norm of the residual vector: 9.30733E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000009669472 RMS of active difference density: 0.00004445936979 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 39 IS -149.7296935703290899 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 11.056 Wall time [min]: 0.771 Gradient norm: 5.7539E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 5.75392E-05 Microiteration 2 Norm of the residual vector: 3.50691E-05 Microiteration 3 Norm of the residual vector: 1.71934E-05 Microiteration 4 Norm of the residual vector: 1.52415E-05 Microiteration 5 Norm of the residual vector: 8.39950E-06 Microiteration 6 Norm of the residual vector: 9.12054E-06 Microiteration 7 Norm of the residual vector: 3.95929E-06 Microiteration 8 Norm of the residual vector: 1.63414E-06 Microiteration 9 Norm of the residual vector: 6.61196E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000008672570 RMS of active difference density: 0.00003066099093 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 40 IS -149.7296935799652147 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 11.187 Wall time [min]: 0.781 Gradient norm: 3.9711E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 3.97109E-05 Microiteration 2 Norm of the residual vector: 2.41481E-05 Microiteration 3 Norm of the residual vector: 1.18592E-05 Microiteration 4 Norm of the residual vector: 1.05355E-05 Microiteration 5 Norm of the residual vector: 5.74171E-06 Microiteration 6 Norm of the residual vector: 6.29613E-06 Microiteration 7 Norm of the residual vector: 2.79973E-06 Microiteration 8 Norm of the residual vector: 1.18357E-06 Microiteration 9 Norm of the residual vector: 7.41380E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000007922383 RMS of active difference density: 0.00002112684312 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 41 IS -149.7296935845580208 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 11.319 Wall time [min]: 0.791 Gradient norm: 2.7380E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.73801E-05 Microiteration 2 Norm of the residual vector: 1.66247E-05 Microiteration 3 Norm of the residual vector: 8.16925E-06 Microiteration 4 Norm of the residual vector: 7.26526E-06 Microiteration 5 Norm of the residual vector: 3.90177E-06 Microiteration 6 Norm of the residual vector: 4.34380E-06 Microiteration 7 Norm of the residual vector: 2.01023E-06 Microiteration 8 Norm of the residual vector: 8.88603E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000006715050 RMS of active difference density: 0.00001454803507 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 42 IS -149.7296935867416323 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 11.442 Wall time [min]: 0.799 Gradient norm: 1.8808E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.88078E-05 Microiteration 2 Norm of the residual vector: 1.12301E-05 Microiteration 3 Norm of the residual vector: 6.57172E-06 Microiteration 4 Norm of the residual vector: 4.85746E-06 Microiteration 5 Norm of the residual vector: 3.66444E-06 Microiteration 6 Norm of the residual vector: 3.42233E-06 Microiteration 7 Norm of the residual vector: 1.46743E-06 Microiteration 8 Norm of the residual vector: 7.60469E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000006386586 RMS of active difference density: 0.00001001602855 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 43 IS -149.7296935877787973 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 11.567 Wall time [min]: 0.808 Gradient norm: 1.2945E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.29447E-05 Microiteration 2 Norm of the residual vector: 7.45745E-06 Microiteration 3 Norm of the residual vector: 4.75128E-06 Microiteration 4 Norm of the residual vector: 3.27645E-06 Microiteration 5 Norm of the residual vector: 2.61711E-06 Microiteration 6 Norm of the residual vector: 2.44553E-06 Microiteration 7 Norm of the residual vector: 1.14029E-06 Microiteration 8 Norm of the residual vector: 7.13649E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000006162949 RMS of active difference density: 0.00000689382686 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 44 IS -149.7296935882707487 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 11.692 Wall time [min]: 0.817 Gradient norm: 8.9076E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 8.90764E-06 Microiteration 2 Norm of the residual vector: 5.01722E-06 Microiteration 3 Norm of the residual vector: 3.50575E-06 Microiteration 4 Norm of the residual vector: 2.21029E-06 Microiteration 5 Norm of the residual vector: 1.89150E-06 Microiteration 6 Norm of the residual vector: 1.76433E-06 Microiteration 7 Norm of the residual vector: 9.11153E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000004082693 RMS of active difference density: 0.00000473820027 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 45 IS -149.7296935885037215 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 11.805 Wall time [min]: 0.825 Gradient norm: 6.0700E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 6.06997E-06 Microiteration 2 Norm of the residual vector: 4.23347E-06 Microiteration 3 Norm of the residual vector: 1.88854E-06 Microiteration 4 Norm of the residual vector: 1.80184E-06 Microiteration 5 Norm of the residual vector: 6.98346E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000002378885 RMS of active difference density: 0.00000324927694 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 46 IS -149.7296935886135429 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 11.905 Wall time [min]: 0.832 Gradient norm: 4.2421E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 4.24208E-06 Microiteration 2 Norm of the residual vector: 2.30416E-06 Microiteration 3 Norm of the residual vector: 1.22798E-06 Microiteration 4 Norm of the residual vector: 1.40446E-06 Microiteration 5 Norm of the residual vector: 6.56365E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000002294747 RMS of active difference density: 0.00000225237558 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 47 IS -149.7296935886662652 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 12.004 Wall time [min]: 0.839 Gradient norm: 2.9008E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.90077E-06 Microiteration 2 Norm of the residual vector: 1.32756E-06 Microiteration 3 Norm of the residual vector: 8.24781E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000003970438 RMS of active difference density: 0.00000144694582 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 48 IS -149.7296935886889742 [AU] ====================================================================== ITERATION STEP 49 CPU time [min]: 12.085 Wall time [min]: 0.846 Gradient norm: 2.4475E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.44747E-06 Microiteration 2 Norm of the residual vector: 1.69226E-06 Microiteration 3 Norm of the residual vector: 1.54870E-06 Microiteration 4 Norm of the residual vector: 6.32845E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000004625346 RMS of active difference density: 0.00000111601530 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 49 IS -149.7296935887023608 [AU] ====================================================================== ITERATION STEP 50 CPU time [min]: 12.175 Wall time [min]: 0.852 Gradient norm: 1.5588E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.55884E-06 Microiteration 2 Norm of the residual vector: 1.51278E-06 Microiteration 3 Norm of the residual vector: 8.72145E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000001395167 RMS of active difference density: 0.00000074509810 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 50 IS -149.7296935887080735 [AU] ====================================================================== ITERATION STEP 51 CPU time [min]: 12.257 Wall time [min]: 0.858 Gradient norm: 1.1597E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.15969E-06 Microiteration 2 Norm of the residual vector: 1.78297E-06 Microiteration 3 Norm of the residual vector: 7.10907E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000001263831 RMS of active difference density: 0.00000050663775 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 51 IS -149.7296935887110010 [AU] ====================================================================== ITERATION STEP 52 CPU time [min]: 12.339 Wall time [min]: 0.866 Gradient norm: 8.1105E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 8.11052E-07 Microiteration 2 Norm of the residual vector: 6.16356E-07 Microiteration 3 Norm of the residual vector: 9.96020E-07 Microiteration 4 Norm of the residual vector: 5.71377E-07 Microiteration 5 Norm of the residual vector: 5.50099E-07 Microiteration 6 Norm of the residual vector: 1.40878E-06 Microiteration 7 Norm of the residual vector: 6.95534E-07 Microiteration 8 Norm of the residual vector: 1.01246E-06 Microiteration 9 Norm of the residual vector: 1.47982E-06 Microiteration 10 Norm of the residual vector: 3.20164E-07 Microiteration 11 Norm of the residual vector: 1.94436E-07 Microiteration 12 Norm of the residual vector: 5.96720E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000029682420 RMS of active difference density: 0.00000035170342 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 52 IS -149.7296935887137010 [AU] ====================================================================== ITERATION STEP 53 CPU time [min]: 12.493 Wall time [min]: 0.880 Gradient norm: 4.6060E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 4.60601E-07 Microiteration 2 Norm of the residual vector: 3.11112E-07 Microiteration 3 Norm of the residual vector: 1.35377E-07 Microiteration 4 Norm of the residual vector: 1.47593E-07 Microiteration 5 Norm of the residual vector: 6.70383E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000083076 RMS of active difference density: 0.00000024109116 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 53 IS -149.7296935887142979 [AU] ====================================================================== ITERATION STEP 54 CPU time [min]: 12.592 Wall time [min]: 0.888 Gradient norm: 3.1721E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 3.17210E-07 Microiteration 2 Norm of the residual vector: 1.76168E-07 Microiteration 3 Norm of the residual vector: 9.00996E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000384073 RMS of active difference density: 0.00000015597640 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 54 IS -149.7296935887146105 [AU] ====================================================================== ITERATION STEP 55 CPU time [min]: 12.675 Wall time [min]: 0.894 Gradient norm: 2.6776E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.67756E-07 Microiteration 2 Norm of the residual vector: 1.80869E-07 Microiteration 3 Norm of the residual vector: 1.66463E-07 Microiteration 4 Norm of the residual vector: 6.56591E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000447401 RMS of active difference density: 0.00000011999535 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 55 IS -149.7296935887148095 [AU] ====================================================================== ITERATION STEP 56 CPU time [min]: 12.765 Wall time [min]: 0.901 Gradient norm: 1.6943E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.69428E-07 Microiteration 2 Norm of the residual vector: 1.64382E-07 Microiteration 3 Norm of the residual vector: 8.11088E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000091787 RMS of active difference density: 0.00000007974948 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 56 IS -149.7296935887148948 [AU] ====================================================================== ITERATION STEP 57 CPU time [min]: 12.846 Wall time [min]: 0.908 Gradient norm: 1.2672E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.26718E-07 Microiteration 2 Norm of the residual vector: 1.59744E-07 Microiteration 3 Norm of the residual vector: 7.12923E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000054389 RMS of active difference density: 0.00000005408866 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 57 IS -149.7296935887149232 [AU] ====================================================================== ITERATION STEP 58 CPU time [min]: 12.927 Wall time [min]: 0.914 Gradient norm: 9.0114E-08 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 9.01136E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000000000 RMS of active difference density: 0.00000000000000 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 58 IS -149.7296935887149232 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! ***FINAL MCSCF ENERGY: -149.7296935887149232 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2023-03-09 23:07:38 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation 2023年 03月 09日 星期四 23:07:38 CST Allocated memory: 16384 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 62 1 100 % second part 100 % integral transformation is completed! CPU and WC time 4.02 0.48 AOs -> MOs inttol = 1.000000000000000E-010 10.0000000000000 Integrals are written to fort.55 2023年 03月 09日 星期四 23:07:40 CST ovirt terminated normally ************************ 2023-03-09 23:07:40 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 38 Number of diagrams in T^3 equations: 54 Number of diagrams in T^4 equations: 81 Number of diagrams in T^5 equations: 105 Number of diagrams in T^6 equations: 135 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 30 Number of restricted diagrams in T^2 equations: 129 Number of restricted diagrams in T^3 equations: 252 Number of restricted diagrams in T^4 equations: 435 Number of restricted diagrams in T^5 equations: 536 Number of restricted diagrams in T^6 equations: 453 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.1236E+10 Probable CPU time per iteration step (hours): 0.81 Required memory (Mbytes): 1137.0 Number of intermediates: 687 Number of intermediates to be stored: 262 Length of intermediate file (Mbytes): 430.6 ************************ 2023-03-09 23:07:40 ************************* Executing xmrcc... ********************************************************************** MRCC( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 120 Number of alpha electrons: 6 Number of beta electrons: 6 Number of active particles: 4 Number of active holes: 12 Spin multiplicity: 1 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: 104 Number of 2 -fold excitations: 19326 Number of 3 -fold excitations: 199912 Number of 4 -fold excitations: 631865 Number of 5 -fold excitations: 668752 Number of 6 -fold excitations: 209832 Total number of configurations: 1729792 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 291.8 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 779.0000 822.5772 Integer: 30.3302 Total: 809.3302 852.9074 ************************ 2023-03-09 23:07:51 ************************* Executing mrcc... ********************************************************************** MRCCSD calculation OpenMP parallel version is running. Number of CPU cores: 16 Allocation of 822.6 Mbytes of memory... Number of spinorbitals: 120 Number of alpha electrons: 6 Number of beta electrons: 6 Number of active particles: 4 Number of active holes: 12 Spin multiplicity: 1 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: 104 Number of 2-fold excitations: 19326 Number of 3-fold excitations: 199912 Number of 4-fold excitations: 631865 Number of 5-fold excitations: 668752 Number of 6-fold excitations: 209832 Total number of determinants: 1729792 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 291.8 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -149.594902976390 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.61853416 CPU time [min]: 10.500 Wall time [min]: 0.667 Iteration 1 CC energy: -150.08180000 Energy decrease: 0.48689702 ====================================================================== Norm of residual vector: 0.52976134 CPU time [min]: 20.782 Wall time [min]: 1.313 Iteration 2 CC energy: -150.04115648 Energy decrease: 0.04064352 ====================================================================== Norm of residual vector: 0.16638991 CPU time [min]: 31.239 Wall time [min]: 1.970 Iteration 3 CC energy: -150.07366343 Energy decrease: 0.03250694 ====================================================================== Norm of residual vector: 0.05675189 CPU time [min]: 41.719 Wall time [min]: 2.628 Iteration 4 CC energy: -150.08100845 Energy decrease: 0.00734502 ====================================================================== Norm of residual vector: 0.02746919 CPU time [min]: 52.234 Wall time [min]: 3.288 Iteration 5 CC energy: -150.08201484 Energy decrease: 0.00100639 ====================================================================== Norm of residual vector: 0.01860789 CPU time [min]: 62.740 Wall time [min]: 3.948 Iteration 6 CC energy: -150.08247396 Energy decrease: 0.00045912 ====================================================================== Norm of residual vector: 0.01643050 CPU time [min]: 73.345 Wall time [min]: 4.614 Iteration 7 CC energy: -150.08262219 Energy decrease: 0.00014823 ====================================================================== Norm of residual vector: 0.01586255 CPU time [min]: 83.959 Wall time [min]: 5.281 Iteration 8 CC energy: -150.08297537 Energy decrease: 0.00035318 ====================================================================== Norm of residual vector: 0.01551044 CPU time [min]: 94.631 Wall time [min]: 5.952 Iteration 9 CC energy: -150.08365874 Energy decrease: 0.00068337 ====================================================================== Norm of residual vector: 0.01521221 CPU time [min]: 105.289 Wall time [min]: 6.621 Iteration 10 CC energy: -150.08704243 Energy decrease: 0.00338369 ====================================================================== Norm of residual vector: 0.02010398 CPU time [min]: 116.092 Wall time [min]: 7.300 Iteration 11 CC energy: -150.09012230 Energy decrease: 0.00307988 ====================================================================== Norm of residual vector: 0.02794337 CPU time [min]: 126.929 Wall time [min]: 7.980 Iteration 12 CC energy: -150.08944518 Energy decrease: 0.00067712 ====================================================================== Norm of residual vector: 0.01643827 CPU time [min]: 137.982 Wall time [min]: 8.675 Iteration 13 CC energy: -150.09207261 Energy decrease: 0.00262743 ====================================================================== Norm of residual vector: 0.01405953 CPU time [min]: 148.931 Wall time [min]: 9.362 Iteration 14 CC energy: -150.09168072 Energy decrease: 0.00039190 ====================================================================== Norm of residual vector: 0.00643716 CPU time [min]: 159.849 Wall time [min]: 10.048 Iteration 15 CC energy: -150.09188282 Energy decrease: 0.00020210 ====================================================================== Norm of residual vector: 0.00105126 CPU time [min]: 170.806 Wall time [min]: 10.736 Iteration 16 CC energy: -150.09182945 Energy decrease: 0.00005337 ====================================================================== Norm of residual vector: 0.00085771 CPU time [min]: 181.724 Wall time [min]: 11.422 Iteration 17 CC energy: -150.09189054 Energy decrease: 0.00006110 ====================================================================== Norm of residual vector: 0.00036101 CPU time [min]: 192.658 Wall time [min]: 12.109 Iteration 18 CC energy: -150.09187359 Energy decrease: 0.00001696 ====================================================================== Norm of residual vector: 0.00016137 CPU time [min]: 203.579 Wall time [min]: 12.795 Iteration 19 CC energy: -150.09187194 Energy decrease: 0.00000165 ====================================================================== Norm of residual vector: 0.00008547 CPU time [min]: 214.426 Wall time [min]: 13.476 Iteration 20 CC energy: -150.09187463 Energy decrease: 0.00000270 ====================================================================== Norm of residual vector: 0.00002344 CPU time [min]: 225.292 Wall time [min]: 14.158 Iteration 21 CC energy: -150.09187642 Energy decrease: 0.00000179 ====================================================================== Norm of residual vector: 0.00001232 CPU time [min]: 236.173 Wall time [min]: 14.841 Iteration 22 CC energy: -150.09187507 Energy decrease: 0.00000136 ====================================================================== Norm of residual vector: 0.00001549 CPU time [min]: 247.069 Wall time [min]: 15.526 Iteration 23 CC energy: -150.09187549 Energy decrease: 0.00000042 ====================================================================== Norm of residual vector: 0.00000365 CPU time [min]: 257.993 Wall time [min]: 16.212 Iteration 24 CC energy: -150.09187566 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00000077 CPU time [min]: 268.929 Wall time [min]: 16.898 Iteration 25 CC energy: -150.09187563 Energy decrease: 0.00000003 ====================================================================== Iteration has converged in 25 steps. Final results: Total MRCCSD energy [au]: -150.091875634719 Dominant cluster amplitudes Printing threshold: 5.00E-02 1.000000 Reference determinant 0.106433 7a 7b -> 16a 9b 0.106433 7a 7b -> 9a 16b -0.053504 6b 8b -> 9b 10b -0.840190 7a 7b -> 9a 9b 0.154147 4a 4b -> 9a 9b -0.196232 8a 8b -> 9a 9b -0.078286 6a 6b -> 10a 10b 0.071778 8a 6b -> 9a 10b 0.071778 6a 8b -> 10a 9b -0.053504 6a 8a -> 9a 10a -0.058589 4a 6b 7b -> 9a 9b 10b -0.058589 6a 7a 4b -> 9a 10a 9b ************************ 2023-03-09 23:24:45 ************************* Normal termination of mrcc. **********************************************************************