********************************************************************** 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 22:59:40 ************************* Executing minp... Reading input from MINP... Input file: calc=CCSD ccprog=mrcc basis=def2-TZVP scftype=MCSCF docc=2,0,0,0,0,2,0,0 mact=1,0,1,1,0,1,1,1 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=2,0,0,0,0,2,0,0 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=1,0,1,1,0,1,1,1 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 22:59:40 ************************* 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]: 0.052 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]: 0.052 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]: 0.053 Wall time [min]: 0.015 Calculation of kinetic energy integrals... CPU time [min]: 0.053 Wall time [min]: 0.015 Calculation of nuclear attraction integrals... CPU time [min]: 0.053 Wall time [min]: 0.015 Calculation of prescreening integrals... CPU time [min]: 0.060 Wall time [min]: 0.015 Calculation of two-electron integrals... 2% done. 28% done. 62% done. 100% done. CPU time [min]: 0.156 Wall time [min]: 0.021 ************************ 2023-03-09 22:59:41 ************************* 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 22:59:42 ************************* 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 -149.6556490309235130 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.072 Wall time [min]: 0.009 Gradient norm: 1.1797E-01 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 8.50054E-01 Microiteration 2 Norm of the residual vector: 4.08364E-01 Microiteration 3 Norm of the residual vector: 3.86078E-02 Microiteration 4 Norm of the residual vector: 2.26319E-02 Microiteration 5 Norm of the residual vector: 1.23131E-02 Microiteration 6 Norm of the residual vector: 3.43079E-03 Microiteration 7 Norm of the residual vector: 1.53728E-03 Microiteration 8 Norm of the residual vector: 7.24723E-04 Microiteration 9 Norm of the residual vector: 3.31242E-04 Microiteration 10 Norm of the residual vector: 1.58930E-04 Microiteration 11 Norm of the residual vector: 5.05555E-05 Microiteration 12 Norm of the residual vector: 1.96354E-05 Microiteration 13 Norm of the residual vector: 9.30049E-06 Microiteration 14 Norm of the residual vector: 3.63740E-06 Microiteration 15 Norm of the residual vector: 1.14238E-06 Microiteration 16 Norm of the residual vector: 3.87811E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.6777409746735259 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00320916962768 RMS of active difference density: 0.08698626338807 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 2 IS -149.6777409746735259 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.258 Wall time [min]: 0.021 Gradient norm: 4.1003E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.17567E+00 Microiteration 2 Norm of the residual vector: 3.80624E-01 Microiteration 3 Norm of the residual vector: 1.94082E-01 Microiteration 4 Norm of the residual vector: 1.35875E-01 Microiteration 5 Norm of the residual vector: 5.90392E-01 Microiteration 6 Norm of the residual vector: 4.17987E-01 Microiteration 7 Norm of the residual vector: 1.08423E-01 Microiteration 8 Norm of the residual vector: 1.30303E-02 Microiteration 9 Norm of the residual vector: 8.63812E-03 Microiteration 10 Norm of the residual vector: 2.82046E-03 Microiteration 11 Norm of the residual vector: 1.96172E-03 Microiteration 12 Norm of the residual vector: 5.27176E-04 Microiteration 13 Norm of the residual vector: 1.24665E-04 Microiteration 14 Norm of the residual vector: 7.54184E-05 Microiteration 15 Norm of the residual vector: 3.05844E-05 Microiteration 16 Norm of the residual vector: 1.15878E-05 Microiteration 17 Norm of the residual vector: 3.95258E-06 Microiteration 18 Norm of the residual vector: 1.87615E-06 Microiteration 19 Norm of the residual vector: 6.43209E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.6899369269708018 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00517278262019 RMS of active difference density: 0.03405573402721 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 3 IS -149.6899369269708018 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.463 Wall time [min]: 0.034 Gradient norm: 4.9447E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 7.70581E-01 Microiteration 2 Norm of the residual vector: 5.34988E-01 Microiteration 3 Norm of the residual vector: 1.47219E-01 Microiteration 4 Norm of the residual vector: 1.34123E-02 Microiteration 5 Norm of the residual vector: 7.38506E-03 Microiteration 6 Norm of the residual vector: 2.31028E-03 Microiteration 7 Norm of the residual vector: 9.41015E-04 Microiteration 8 Norm of the residual vector: 2.09278E-04 Microiteration 9 Norm of the residual vector: 1.20889E-04 Microiteration 10 Norm of the residual vector: 5.55478E-05 Microiteration 11 Norm of the residual vector: 2.51906E-05 Microiteration 12 Norm of the residual vector: 7.24004E-06 Microiteration 13 Norm of the residual vector: 2.87497E-06 Microiteration 14 Norm of the residual vector: 1.72372E-06 Microiteration 15 Norm of the residual vector: 1.40318E-06 Microiteration 16 Norm of the residual vector: 1.07126E-06 Microiteration 17 Norm of the residual vector: 8.30965E-06 Microiteration 18 Norm of the residual vector: 2.66945E-06 Microiteration 19 Norm of the residual vector: 5.26879E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7063603903400235 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00645433092193 RMS of active difference density: 0.02353313719999 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 4 IS -149.7063603903400235 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.669 Wall time [min]: 0.047 Gradient norm: 5.2771E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.24753E+00 Microiteration 2 Norm of the residual vector: 6.28668E-01 Microiteration 3 Norm of the residual vector: 1.03063E-01 Microiteration 4 Norm of the residual vector: 1.29838E-02 Microiteration 5 Norm of the residual vector: 3.91869E-03 Microiteration 6 Norm of the residual vector: 1.02006E-03 Microiteration 7 Norm of the residual vector: 5.71016E-04 Microiteration 8 Norm of the residual vector: 1.73777E-04 Microiteration 9 Norm of the residual vector: 8.87946E-05 Microiteration 10 Norm of the residual vector: 3.88603E-05 Microiteration 11 Norm of the residual vector: 2.03797E-05 Microiteration 12 Norm of the residual vector: 9.03969E-06 Microiteration 13 Norm of the residual vector: 2.37481E-06 Microiteration 14 Norm of the residual vector: 7.88119E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7223683229529740 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00805600217622 RMS of active difference density: 0.01679640481476 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 5 IS -149.7223683229529740 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.841 Wall time [min]: 0.058 Gradient norm: 2.8166E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.83519E+00 Microiteration 2 Norm of the residual vector: 1.99606E+00 Microiteration 3 Norm of the residual vector: 7.75794E-01 Microiteration 4 Norm of the residual vector: 2.97076E-02 Microiteration 5 Norm of the residual vector: 2.80033E-02 Microiteration 6 Norm of the residual vector: 1.20754E-02 Microiteration 7 Norm of the residual vector: 1.43814E-02 Microiteration 8 Norm of the residual vector: 3.72794E-03 Microiteration 9 Norm of the residual vector: 1.30932E-03 Microiteration 10 Norm of the residual vector: 8.10166E-04 Microiteration 11 Norm of the residual vector: 2.96517E-04 Microiteration 12 Norm of the residual vector: 1.29129E-04 Microiteration 13 Norm of the residual vector: 5.77666E-05 Microiteration 14 Norm of the residual vector: 3.33045E-05 Microiteration 15 Norm of the residual vector: 1.01272E-05 Microiteration 16 Norm of the residual vector: 8.15666E-06 Microiteration 17 Norm of the residual vector: 1.22376E-05 Microiteration 18 Norm of the residual vector: 5.43666E-06 Microiteration 19 Norm of the residual vector: 1.58528E-06 Microiteration 20 Norm of the residual vector: 5.32193E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7137711900844295 [AU] SCF energy in microiteration 2 is -149.7260416519439161 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00619848900872 RMS of active difference density: 0.00405943385297 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 6 IS -149.7260416519439161 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 1.114 Wall time [min]: 0.077 Gradient norm: 7.1678E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 7.77332E-01 Microiteration 2 Norm of the residual vector: 2.46035E-01 Microiteration 3 Norm of the residual vector: 8.18763E-02 Microiteration 4 Norm of the residual vector: 3.86073E-02 Microiteration 5 Norm of the residual vector: 4.25177E-02 Microiteration 6 Norm of the residual vector: 2.05887E-01 Microiteration 7 Norm of the residual vector: 1.01212E-01 Microiteration 8 Norm of the residual vector: 9.44588E-02 Microiteration 9 Norm of the residual vector: 2.33619E-02 Microiteration 10 Norm of the residual vector: 4.16334E-02 Microiteration 11 Norm of the residual vector: 3.53715E-02 Microiteration 12 Norm of the residual vector: 8.39132E-03 Microiteration 13 Norm of the residual vector: 9.47742E-03 Microiteration 14 Norm of the residual vector: 2.84128E-03 Microiteration 15 Norm of the residual vector: 7.37575E-04 Microiteration 16 Norm of the residual vector: 2.39526E-04 Microiteration 17 Norm of the residual vector: 7.87449E-05 Microiteration 18 Norm of the residual vector: 4.97551E-05 Microiteration 19 Norm of the residual vector: 2.14364E-05 Microiteration 20 Norm of the residual vector: 8.83305E-06 Microiteration 21 Norm of the residual vector: 3.02560E-06 Microiteration 22 Norm of the residual vector: 8.74148E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7240596158480628 [AU] SCF energy in microiteration 2 is -149.7261008050837745 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00138754561164 RMS of active difference density: 0.00163410504678 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 7 IS -149.7261008050837745 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 1.400 Wall time [min]: 0.096 Gradient norm: 6.7292E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.19555E-01 Microiteration 2 Norm of the residual vector: 3.74807E-02 Microiteration 3 Norm of the residual vector: 1.41842E-02 Microiteration 4 Norm of the residual vector: 7.90571E-03 Microiteration 5 Norm of the residual vector: 1.47776E-02 Microiteration 6 Norm of the residual vector: 9.83374E-03 Microiteration 7 Norm of the residual vector: 9.54215E-02 Microiteration 8 Norm of the residual vector: 1.05643E-02 Microiteration 9 Norm of the residual vector: 1.34895E-02 Microiteration 10 Norm of the residual vector: 6.50821E-03 Microiteration 11 Norm of the residual vector: 4.52602E-03 Microiteration 12 Norm of the residual vector: 3.26355E-03 Microiteration 13 Norm of the residual vector: 1.03674E-03 Microiteration 14 Norm of the residual vector: 3.84506E-03 Microiteration 15 Norm of the residual vector: 1.65946E-03 Microiteration 16 Norm of the residual vector: 3.66479E-04 Microiteration 17 Norm of the residual vector: 2.08452E-04 Microiteration 18 Norm of the residual vector: 3.83084E-05 Microiteration 19 Norm of the residual vector: 2.29175E-05 Microiteration 20 Norm of the residual vector: 7.54424E-06 Microiteration 21 Norm of the residual vector: 2.99728E-06 Microiteration 22 Norm of the residual vector: 1.30301E-06 Microiteration 23 Norm of the residual vector: 2.31505E-06 Microiteration 24 Norm of the residual vector: 1.98617E-05 Microiteration 25 Norm of the residual vector: 1.92151E-05 Microiteration 26 Norm of the residual vector: 1.14734E-05 Microiteration 27 Norm of the residual vector: 5.69260E-06 Microiteration 28 Norm of the residual vector: 2.10207E-06 Microiteration 29 Norm of the residual vector: 8.04846E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7261010396290430 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00111698985290 RMS of active difference density: 0.01001819855034 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 8 IS -149.7261010396290430 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 1.665 Wall time [min]: 0.113 Gradient norm: 4.4252E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 8.18116E-02 Microiteration 2 Norm of the residual vector: 1.22660E-02 Microiteration 3 Norm of the residual vector: 3.79771E-03 Microiteration 4 Norm of the residual vector: 3.35231E-02 Microiteration 5 Norm of the residual vector: 1.78551E-02 Microiteration 6 Norm of the residual vector: 8.89103E-03 Microiteration 7 Norm of the residual vector: 2.36911E-03 Microiteration 8 Norm of the residual vector: 1.98902E-03 Microiteration 9 Norm of the residual vector: 8.32625E-04 Microiteration 10 Norm of the residual vector: 4.84676E-04 Microiteration 11 Norm of the residual vector: 1.55912E-04 Microiteration 12 Norm of the residual vector: 7.61400E-05 Microiteration 13 Norm of the residual vector: 2.37684E-05 Microiteration 14 Norm of the residual vector: 1.59425E-05 Microiteration 15 Norm of the residual vector: 1.10435E-05 Microiteration 16 Norm of the residual vector: 5.63585E-06 Microiteration 17 Norm of the residual vector: 3.62485E-06 Microiteration 18 Norm of the residual vector: 1.34295E-06 Microiteration 19 Norm of the residual vector: 5.81358E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7261624857542301 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00075754934107 RMS of active difference density: 0.00638799788583 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 9 IS -149.7261624857542301 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.866 Wall time [min]: 0.127 Gradient norm: 2.8346E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 7.81064E-02 Microiteration 2 Norm of the residual vector: 6.51409E-03 Microiteration 3 Norm of the residual vector: 2.91189E-03 Microiteration 4 Norm of the residual vector: 2.09724E-03 Microiteration 5 Norm of the residual vector: 1.15111E-03 Microiteration 6 Norm of the residual vector: 1.02352E-03 Microiteration 7 Norm of the residual vector: 3.30119E-02 Microiteration 8 Norm of the residual vector: 2.40805E-02 Microiteration 9 Norm of the residual vector: 7.61829E-03 Microiteration 10 Norm of the residual vector: 2.65089E-03 Microiteration 11 Norm of the residual vector: 4.69948E-03 Microiteration 12 Norm of the residual vector: 1.85955E-03 Microiteration 13 Norm of the residual vector: 1.05346E-03 Microiteration 14 Norm of the residual vector: 2.83199E-04 Microiteration 15 Norm of the residual vector: 1.23118E-04 Microiteration 16 Norm of the residual vector: 7.84084E-05 Microiteration 17 Norm of the residual vector: 3.36031E-05 Microiteration 18 Norm of the residual vector: 2.55492E-05 Microiteration 19 Norm of the residual vector: 3.04333E-05 Microiteration 20 Norm of the residual vector: 1.06798E-05 Microiteration 21 Norm of the residual vector: 4.15755E-06 Microiteration 22 Norm of the residual vector: 1.62003E-06 Microiteration 23 Norm of the residual vector: 4.86162E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7261555766267236 [AU] SCF energy in microiteration 2 is -149.7261669908576494 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00035435092319 RMS of active difference density: 0.00170357757088 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 10 IS -149.7261669908576494 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 2.158 Wall time [min]: 0.147 Gradient norm: 2.4973E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.86533E-02 Microiteration 2 Norm of the residual vector: 2.83169E-03 Microiteration 3 Norm of the residual vector: 1.14852E-03 Microiteration 4 Norm of the residual vector: 1.15023E-03 Microiteration 5 Norm of the residual vector: 1.13872E-03 Microiteration 6 Norm of the residual vector: 3.42398E-03 Microiteration 7 Norm of the residual vector: 6.29068E-03 Microiteration 8 Norm of the residual vector: 6.01079E-03 Microiteration 9 Norm of the residual vector: 3.08240E-03 Microiteration 10 Norm of the residual vector: 1.11324E-03 Microiteration 11 Norm of the residual vector: 1.70415E-03 Microiteration 12 Norm of the residual vector: 1.11407E-03 Microiteration 13 Norm of the residual vector: 3.37463E-04 Microiteration 14 Norm of the residual vector: 1.88215E-04 Microiteration 15 Norm of the residual vector: 9.31207E-05 Microiteration 16 Norm of the residual vector: 4.66495E-05 Microiteration 17 Norm of the residual vector: 2.92311E-05 Microiteration 18 Norm of the residual vector: 9.68401E-06 Microiteration 19 Norm of the residual vector: 2.37273E-05 Microiteration 20 Norm of the residual vector: 6.63872E-06 Microiteration 21 Norm of the residual vector: 3.50997E-06 Microiteration 22 Norm of the residual vector: 7.17775E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7261711868168277 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00033596011794 RMS of active difference density: 0.00378973673721 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 11 IS -149.7261711868168277 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 2.381 Wall time [min]: 0.162 Gradient norm: 1.6739E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.92044E-02 Microiteration 2 Norm of the residual vector: 2.13054E-03 Microiteration 3 Norm of the residual vector: 8.05897E-04 Microiteration 4 Norm of the residual vector: 6.21176E-04 Microiteration 5 Norm of the residual vector: 7.09468E-04 Microiteration 6 Norm of the residual vector: 9.12919E-03 Microiteration 7 Norm of the residual vector: 7.90832E-03 Microiteration 8 Norm of the residual vector: 2.27695E-03 Microiteration 9 Norm of the residual vector: 1.30558E-03 Microiteration 10 Norm of the residual vector: 1.02975E-03 Microiteration 11 Norm of the residual vector: 5.49709E-04 Microiteration 12 Norm of the residual vector: 3.69536E-04 Microiteration 13 Norm of the residual vector: 1.43601E-04 Microiteration 14 Norm of the residual vector: 5.32090E-05 Microiteration 15 Norm of the residual vector: 1.74157E-05 Microiteration 16 Norm of the residual vector: 9.64819E-06 Microiteration 17 Norm of the residual vector: 3.96794E-06 Microiteration 18 Norm of the residual vector: 1.45830E-06 Microiteration 19 Norm of the residual vector: 4.61609E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7261745196400682 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00034833882710 RMS of active difference density: 0.00246328519493 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 12 IS -149.7261745196400682 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 2.584 Wall time [min]: 0.176 Gradient norm: 1.0896E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.91270E-02 Microiteration 2 Norm of the residual vector: 3.95395E-03 Microiteration 3 Norm of the residual vector: 9.47198E-04 Microiteration 4 Norm of the residual vector: 5.99747E-04 Microiteration 5 Norm of the residual vector: 4.42318E-04 Microiteration 6 Norm of the residual vector: 1.11299E-02 Microiteration 7 Norm of the residual vector: 6.76093E-03 Microiteration 8 Norm of the residual vector: 5.92371E-04 Microiteration 9 Norm of the residual vector: 1.73451E-03 Microiteration 10 Norm of the residual vector: 7.77977E-04 Microiteration 11 Norm of the residual vector: 1.69535E-03 Microiteration 12 Norm of the residual vector: 4.07257E-04 Microiteration 13 Norm of the residual vector: 1.43901E-04 Microiteration 14 Norm of the residual vector: 7.96348E-05 Microiteration 15 Norm of the residual vector: 3.57711E-05 Microiteration 16 Norm of the residual vector: 1.85784E-05 Microiteration 17 Norm of the residual vector: 6.18263E-06 Microiteration 18 Norm of the residual vector: 1.82523E-06 Microiteration 19 Norm of the residual vector: 9.84108E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -149.7261744898357279 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00034276482096 RMS of active difference density: 0.00162537784967 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 13 IS -149.7261744898357279 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 2.799 Wall time [min]: 0.190 Gradient norm: 7.2334E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 7.23340E-04 Microiteration 2 Norm of the residual vector: 7.02174E-04 Microiteration 3 Norm of the residual vector: 2.00116E-04 Microiteration 4 Norm of the residual vector: 1.06255E-04 Microiteration 5 Norm of the residual vector: 7.00273E-05 Microiteration 6 Norm of the residual vector: 1.95707E-05 Microiteration 7 Norm of the residual vector: 8.36538E-06 Microiteration 8 Norm of the residual vector: 3.34645E-06 Microiteration 9 Norm of the residual vector: 1.26826E-06 Microiteration 10 Norm of the residual vector: 7.06918E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00019786697067 RMS of active difference density: 0.00104291816371 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 14 IS -149.7261765641167415 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 2.925 Wall time [min]: 0.199 Gradient norm: 4.6477E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 4.64766E-04 Microiteration 2 Norm of the residual vector: 4.03406E-04 Microiteration 3 Norm of the residual vector: 1.41640E-04 Microiteration 4 Norm of the residual vector: 4.66269E-05 Microiteration 5 Norm of the residual vector: 2.13959E-05 Microiteration 6 Norm of the residual vector: 7.80666E-06 Microiteration 7 Norm of the residual vector: 3.75663E-06 Microiteration 8 Norm of the residual vector: 8.15497E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00001397235939 RMS of active difference density: 0.00068861908276 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 15 IS -149.7261767511095911 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 3.038 Wall time [min]: 0.206 Gradient norm: 3.0255E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 3.02545E-04 Microiteration 2 Norm of the residual vector: 2.83148E-04 Microiteration 3 Norm of the residual vector: 9.23262E-05 Microiteration 4 Norm of the residual vector: 3.52613E-05 Microiteration 5 Norm of the residual vector: 1.85965E-05 Microiteration 6 Norm of the residual vector: 4.01385E-06 Microiteration 7 Norm of the residual vector: 1.51737E-06 Microiteration 8 Norm of the residual vector: 5.47850E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000172922451 RMS of active difference density: 0.00045459989045 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 16 IS -149.7261768301927134 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 3.153 Wall time [min]: 0.214 Gradient norm: 2.0008E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.00083E-04 Microiteration 2 Norm of the residual vector: 1.87148E-04 Microiteration 3 Norm of the residual vector: 6.10672E-05 Microiteration 4 Norm of the residual vector: 2.34022E-05 Microiteration 5 Norm of the residual vector: 1.26004E-05 Microiteration 6 Norm of the residual vector: 2.59330E-06 Microiteration 7 Norm of the residual vector: 9.48773E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000076894468 RMS of active difference density: 0.00030012071984 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 17 IS -149.7261768646357609 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 3.258 Wall time [min]: 0.222 Gradient norm: 1.3134E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.31339E-04 Microiteration 2 Norm of the residual vector: 1.24184E-04 Microiteration 3 Norm of the residual vector: 4.00878E-05 Microiteration 4 Norm of the residual vector: 1.55897E-05 Microiteration 5 Norm of the residual vector: 8.18482E-06 Microiteration 6 Norm of the residual vector: 1.77333E-06 Microiteration 7 Norm of the residual vector: 6.70192E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000050072835 RMS of active difference density: 0.00019813608227 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 18 IS -149.7261768796475963 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 3.362 Wall time [min]: 0.229 Gradient norm: 8.6669E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 8.66687E-05 Microiteration 2 Norm of the residual vector: 8.19557E-05 Microiteration 3 Norm of the residual vector: 2.64532E-05 Microiteration 4 Norm of the residual vector: 1.02894E-05 Microiteration 5 Norm of the residual vector: 5.36686E-06 Microiteration 6 Norm of the residual vector: 1.18673E-06 Microiteration 7 Norm of the residual vector: 4.53898E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000033073774 RMS of active difference density: 0.00013080394775 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 19 IS -149.7261768861902738 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 3.467 Wall time [min]: 0.237 Gradient norm: 5.7205E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 5.72051E-05 Microiteration 2 Norm of the residual vector: 5.40965E-05 Microiteration 3 Norm of the residual vector: 1.74603E-05 Microiteration 4 Norm of the residual vector: 6.79189E-06 Microiteration 5 Norm of the residual vector: 3.53189E-06 Microiteration 6 Norm of the residual vector: 7.88180E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000021659851 RMS of active difference density: 0.00008633921644 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 20 IS -149.7261768890413123 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 3.565 Wall time [min]: 0.245 Gradient norm: 3.7637E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 3.76365E-05 Microiteration 2 Norm of the residual vector: 3.54800E-05 Microiteration 3 Norm of the residual vector: 1.14887E-05 Microiteration 4 Norm of the residual vector: 4.53682E-06 Microiteration 5 Norm of the residual vector: 2.40179E-06 Microiteration 6 Norm of the residual vector: 4.96820E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000014482339 RMS of active difference density: 0.00005701428163 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 21 IS -149.7261768902845347 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 3.662 Wall time [min]: 0.252 Gradient norm: 2.4802E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.48017E-05 Microiteration 2 Norm of the residual vector: 2.34239E-05 Microiteration 3 Norm of the residual vector: 7.57236E-06 Microiteration 4 Norm of the residual vector: 2.99413E-06 Microiteration 5 Norm of the residual vector: 1.56812E-06 Microiteration 6 Norm of the residual vector: 3.33851E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000009590288 RMS of active difference density: 0.00003625297070 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 22 IS -149.7261768908249167 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 3.760 Wall time [min]: 0.258 Gradient norm: 1.5741E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.57408E-05 Microiteration 2 Norm of the residual vector: 1.48992E-05 Microiteration 3 Norm of the residual vector: 4.80799E-06 Microiteration 4 Norm of the residual vector: 1.90666E-06 Microiteration 5 Norm of the residual vector: 1.00492E-06 Microiteration 6 Norm of the residual vector: 2.07130E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000006140744 RMS of active difference density: 0.00002161734334 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 23 IS -149.7261768910525177 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 3.859 Wall time [min]: 0.265 Gradient norm: 9.3498E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 9.34983E-06 Microiteration 2 Norm of the residual vector: 8.87145E-06 Microiteration 3 Norm of the residual vector: 2.84514E-06 Microiteration 4 Norm of the residual vector: 1.13307E-06 Microiteration 5 Norm of the residual vector: 5.95358E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000003948035 RMS of active difference density: 0.00001534260415 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 24 IS -149.7261768911478725 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 3.951 Wall time [min]: 0.272 Gradient norm: 7.1195E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 7.11945E-06 Microiteration 2 Norm of the residual vector: 6.22623E-06 Microiteration 3 Norm of the residual vector: 2.17479E-06 Microiteration 4 Norm of the residual vector: 7.36241E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000002209884 RMS of active difference density: 0.00001087595525 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 25 IS -149.7261768911957347 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 4.035 Wall time [min]: 0.279 Gradient norm: 5.2466E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 5.24661E-06 Microiteration 2 Norm of the residual vector: 4.36980E-06 Microiteration 3 Norm of the residual vector: 1.63868E-06 Microiteration 4 Norm of the residual vector: 5.65154E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000001929347 RMS of active difference density: 0.00000777774925 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 26 IS -149.7261768912202342 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 4.120 Wall time [min]: 0.285 Gradient norm: 3.6403E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 3.64033E-06 Microiteration 2 Norm of the residual vector: 3.12438E-06 Microiteration 3 Norm of the residual vector: 1.13210E-06 Microiteration 4 Norm of the residual vector: 4.02018E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000001341900 RMS of active difference density: 0.00000550894835 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 27 IS -149.7261768912325408 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 4.205 Wall time [min]: 0.292 Gradient norm: 2.5768E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.57680E-06 Microiteration 2 Norm of the residual vector: 2.20596E-06 Microiteration 3 Norm of the residual vector: 7.99715E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000949245 RMS of active difference density: 0.00000372555388 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 28 IS -149.7261768912383104 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 4.284 Wall time [min]: 0.298 Gradient norm: 2.1749E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.17494E-06 Microiteration 2 Norm of the residual vector: 1.98711E-06 Microiteration 3 Norm of the residual vector: 4.36781E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000875238 RMS of active difference density: 0.00000287186999 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 29 IS -149.7261768912416073 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 4.358 Wall time [min]: 0.303 Gradient norm: 1.2389E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.23891E-06 Microiteration 2 Norm of the residual vector: 1.37611E-06 Microiteration 3 Norm of the residual vector: 4.13081E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000432264 RMS of active difference density: 0.00000200586922 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 30 IS -149.7261768912433411 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 4.436 Wall time [min]: 0.309 Gradient norm: 9.3658E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 9.36577E-07 Microiteration 2 Norm of the residual vector: 1.01483E-06 Microiteration 3 Norm of the residual vector: 2.44962E-07 Microiteration 4 Norm of the residual vector: 1.07762E-07 Microiteration 5 Norm of the residual vector: 3.58988E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000339085 RMS of active difference density: 0.00000138541004 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 31 IS -149.7261768912443074 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 4.527 Wall time [min]: 0.316 Gradient norm: 6.4745E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 6.47453E-07 Microiteration 2 Norm of the residual vector: 5.61190E-07 Microiteration 3 Norm of the residual vector: 1.93121E-07 Microiteration 4 Norm of the residual vector: 6.79436E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000204373 RMS of active difference density: 0.00000098189722 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 32 IS -149.7261768912446485 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 4.612 Wall time [min]: 0.323 Gradient norm: 4.7244E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 4.72442E-07 Microiteration 2 Norm of the residual vector: 3.94670E-07 Microiteration 3 Norm of the residual vector: 1.47668E-07 Microiteration 4 Norm of the residual vector: 5.09353E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000174417 RMS of active difference density: 0.00000070289123 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 33 IS -149.7261768912449611 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 4.700 Wall time [min]: 0.330 Gradient norm: 3.2892E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 3.28917E-07 Microiteration 2 Norm of the residual vector: 2.82306E-07 Microiteration 3 Norm of the residual vector: 1.02228E-07 Microiteration 4 Norm of the residual vector: 3.63669E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000121019 RMS of active difference density: 0.00000049797137 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 34 IS -149.7261768912448758 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 4.790 Wall time [min]: 0.336 Gradient norm: 2.3295E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 2.32947E-07 Microiteration 2 Norm of the residual vector: 1.99396E-07 Microiteration 3 Norm of the residual vector: 7.22607E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000085678 RMS of active difference density: 0.00000033680477 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 35 IS -149.7261768912451316 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 4.869 Wall time [min]: 0.342 Gradient norm: 1.9674E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.96744E-07 Microiteration 2 Norm of the residual vector: 1.79668E-07 Microiteration 3 Norm of the residual vector: 3.95017E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000079142 RMS of active difference density: 0.00000025963829 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 36 IS -149.7261768912451600 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 4.948 Wall time [min]: 0.347 Gradient norm: 1.1208E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 1.12075E-07 Microiteration 2 Norm of the residual vector: 1.24442E-07 Microiteration 3 Norm of the residual vector: 3.73430E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000039089 RMS of active difference density: 0.00000018135317 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 37 IS -149.7261768912451316 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 5.027 Wall time [min]: 0.353 Gradient norm: 8.4692E-08 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 8.46924E-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 38 IS -149.7261768912451316 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! ***FINAL MCSCF ENERGY: -149.7261768912451316 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2023-03-09 23:00:03 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation 2023年 03月 09日 星期四 23:00:03 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 4.09 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 23:00:05 CST ovirt terminated normally ************************ 2023-03-09 23:00:05 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 14 Number of restricted diagrams in T^2 equations: 31 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 6.6903E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 1137.0 Number of intermediates: 43 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 25.0 ************************ 2023-03-09 23:00:05 ************************* 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: 0 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 Total number of configurations: 19431 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 19.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 23.1177 112.8532 Integer: 3.9518 Total: 27.0695 116.8050 ************************ 2023-03-09 23:00:05 ************************* Executing mrcc... ********************************************************************** CCSD calculation OpenMP parallel version is running. Number of CPU cores: 16 Allocation of 112.9 Mbytes of memory... Number of spinorbitals: 120 Number of alpha electrons: 6 Number of beta electrons: 6 Number of active particles: 0 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 Total number of determinants: 19431 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 19.4 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -149.589427069430 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.62687354 CPU time [min]: 0.210 Wall time [min]: 0.016 Iteration 1 CC energy: -150.08407361 Energy decrease: 0.49464655 ====================================================================== Norm of residual vector: 0.38248083 CPU time [min]: 0.343 Wall time [min]: 0.025 Iteration 2 CC energy: -150.04079236 Energy decrease: 0.04328126 ====================================================================== Norm of residual vector: 0.08733293 CPU time [min]: 0.478 Wall time [min]: 0.033 Iteration 3 CC energy: -150.06040426 Energy decrease: 0.01961191 ====================================================================== Norm of residual vector: 0.02551730 CPU time [min]: 0.609 Wall time [min]: 0.041 Iteration 4 CC energy: -150.06331109 Energy decrease: 0.00290683 ====================================================================== Norm of residual vector: 0.01007888 CPU time [min]: 0.741 Wall time [min]: 0.050 Iteration 5 CC energy: -150.06346226 Energy decrease: 0.00015116 ====================================================================== Norm of residual vector: 0.00587353 CPU time [min]: 0.873 Wall time [min]: 0.058 Iteration 6 CC energy: -150.06355915 Energy decrease: 0.00009689 ====================================================================== Norm of residual vector: 0.00376531 CPU time [min]: 1.006 Wall time [min]: 0.066 Iteration 7 CC energy: -150.06366769 Energy decrease: 0.00010855 ====================================================================== Norm of residual vector: 0.00206395 CPU time [min]: 1.142 Wall time [min]: 0.075 Iteration 8 CC energy: -150.06370188 Energy decrease: 0.00003418 ====================================================================== Norm of residual vector: 0.00077829 CPU time [min]: 1.276 Wall time [min]: 0.083 Iteration 9 CC energy: -150.06370686 Energy decrease: 0.00000498 ====================================================================== Norm of residual vector: 0.00028413 CPU time [min]: 1.414 Wall time [min]: 0.092 Iteration 10 CC energy: -150.06369979 Energy decrease: 0.00000707 ====================================================================== Norm of residual vector: 0.00010479 CPU time [min]: 1.554 Wall time [min]: 0.101 Iteration 11 CC energy: -150.06369886 Energy decrease: 0.00000093 ====================================================================== Norm of residual vector: 0.00004091 CPU time [min]: 1.696 Wall time [min]: 0.109 Iteration 12 CC energy: -150.06369964 Energy decrease: 0.00000078 ====================================================================== Norm of residual vector: 0.00001441 CPU time [min]: 1.834 Wall time [min]: 0.118 Iteration 13 CC energy: -150.06369956 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 0.00000432 CPU time [min]: 1.968 Wall time [min]: 0.126 Iteration 14 CC energy: -150.06369946 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 0.00000125 CPU time [min]: 2.104 Wall time [min]: 0.135 Iteration 15 CC energy: -150.06369950 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: 0.00000036 CPU time [min]: 2.240 Wall time [min]: 0.143 Iteration 16 CC energy: -150.06369951 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 16 steps. Final results: Total CCSD energy [au]: -150.063699510197 Dominant cluster amplitudes Printing threshold: 5.00E-02 1.000000 Reference determinant -0.091875 8a 8b -> 9a 9b -0.179651 7a 7b -> 9a 9b -0.073537 5a 5b -> 10a 10b 0.062446 7a 5b -> 9a 10b 0.062446 5a 7b -> 10a 9b ************************ 2023-03-09 23:00:13 ************************* Normal termination of mrcc. **********************************************************************