********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz 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: February 22, 2020 ************************ 2020-02-27 13:22:59 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pvdz occ=11,4,4,1/10,3,3,0 mult=5 symm=1 verbosity=3 mem=18000MB scftype=rohf scfiguess=ao scfmaxit=200 calc=ccsdt ccmaxit=300 geom=xyz 2 UCCSD(T)/CC-PVQZ ENERGY=-1231.97022077 Al 0.0000000000 0.0000000000 -0.0056895115 V 0.0000000000 0.0000000000 2.6256895115 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvdz 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=ccsdt ccmaxit=300 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 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 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=18000mb molden=on mpitasks=1 mulmet=0 mult=5 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ=11,4,4,1/10,3,3,0 oniom=off oniom_eechg=off oniom_pcm=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 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfguessdens= scfiguess=ao scflshift=off scfmaxit=200 scftype=rohf scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm=1 talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=3 wpairtol=0.100000000E-05 ************************ 2020-02-27 13:23:00 ************************* Executing integ... Allocation of 17.6 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 36 Number of core electrons: 28 Spin multiplicity: 5 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Al 0.00000000 0.00000000 -0.01075162 26.981539 13 2 V 0.00000000 0.00000000 4.96183407 50.943962 23 This molecule is linear. Rotational constants [cm-1]: 0.138022488607 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 Al 0.00000000 0.00000000 -3.25083848 2 V 0.00000000 0.00000000 1.72174721 Nuclear repulsion energy [au]: 60.129682804091 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 6 Maximum number of primitive Gaussians: 20 Spherical harmonic GTOs are used. 1 Al cc-pvdz [ 12s 8p 1d | 4s 3p 1d ] 2 V cc-pvdz [ 20s 16p 8d 2f | 6s 5p 3d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1Al1s 1Al2s 1Al3s 1Al4s 1Al1pz 1Al1py 1Al1px 1Al2pz 1Al2py 1Al2px 1 1Al3pz 1Al3py 1Al3px 1Al1d-2 1Al1d-1 1Al1d0 1Al1d+1 1Al1d+2 2V1s 2V2s 2 2V3s 2V4s 2V5s 2V6s 2V1pz 2V1py 2V1px 2V2pz 2V2py 2V2px 3 2V3pz 2V3py 2V3px 2V4pz 2V4py 2V4px 2V5pz 2V5py 2V5px 2V1d-2 4 2V1d-1 2V1d0 2V1d+1 2V1d+2 2V2d-2 2V2d-1 2V2d0 2V2d+1 2V2d+2 2V3d-2 5 2V3d-1 2V3d0 2V3d+1 2V3d+2 2V1f-3 2V1f-2 2V1f-1 2V1f0 2V1f+1 2V1f+2 6 2V1f+3 Maximum number of basis functions per shell: 15 Total number of basis functions: 61 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 28 B1 14 B2 14 A2 5 Calculation of overlap integrals... CPU time [min]: 0.012 Wall time [min]: 0.006 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.925118E-04 CPU time [min]: 0.017 Wall time [min]: 0.008 Calculation of kinetic energy integrals... CPU time [min]: 0.017 Wall time [min]: 0.008 Calculation of nuclear attraction integrals... CPU time [min]: 0.022 Wall time [min]: 0.010 Calculation of prescreening integrals... CPU time [min]: 0.052 Wall time [min]: 0.017 Calculation of two-electron integrals... 1% done. 17% done. 62% done. 100% done. CPU time [min]: 0.278 Wall time [min]: 0.074 ************************ 2020-02-27 13:23:05 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-05 tolerance in density deviation 0.100000E-06 @scfsetup: maximum number of iterations: 200 @scfsetup: restricted open shell hf calc standard orbitals @scfsetup: starting scf from diagonal ao guess @scfsetup: occupation set: by user in MINP @scfsetup: the forced occuapation is ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 200 @scfsetup: diis runs in every iteration Allocation of 17.6 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.005 Gradient norm: 0.0000E+00 RMS of total difference density: 0.12704756823099 RMS of open-shell difference density: 0.08383291538561 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -1184.3757846083035474 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.006 Wall time [min]: 0.006 Gradient norm: 1.2698E+00 DIIS is running in this iteration step. RMS of [F,P]: 0.07069291327772 RMS of total difference density: 0.38491570867507 RMS of open-shell difference density: 0.09939666511493 Gap [au]: 0.22892020 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -1182.3979644973055656 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.008 Wall time [min]: 0.006 Gradient norm: 2.9416E+00 DIIS is running in this iteration step. RMS of [F,P]: 0.15080003576085 RMS of total difference density: 0.34207547640609 RMS of open-shell difference density: 0.05723311443292 Gap [au]: 0.06942981 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -1177.3741339145440179 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.011 Wall time [min]: 0.007 Gradient norm: 1.9197E+00 DIIS is running in this iteration step. RMS of [F,P]: 0.09427108677546 RMS of total difference density: 0.06125191985007 RMS of open-shell difference density: 0.02267936459060 Gap [au]: 0.01469026 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -1181.9764470340066964 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.013 Wall time [min]: 0.008 Gradient norm: 1.6614E+00 DIIS is running in this iteration step. RMS of [F,P]: 0.07828251286846 RMS of total difference density: 0.05930787671862 RMS of open-shell difference density: 0.02658513151794 Gap [au]: 0.01727654 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -1182.8162649800997315 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.016 Wall time [min]: 0.008 Gradient norm: 1.0274E+00 DIIS is running in this iteration step. RMS of [F,P]: 0.04896845972414 RMS of total difference density: 0.04663390026672 RMS of open-shell difference density: 0.03902970167581 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -1183.7599914695726966 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.018 Wall time [min]: 0.009 Gradient norm: 3.5448E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01764372903700 RMS of total difference density: 0.04510666794969 RMS of open-shell difference density: 0.03609646425864 Gap [au]: 0.01561816 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -1184.4826386045651816 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.020 Wall time [min]: 0.009 Gradient norm: 5.6514E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02429139436518 RMS of total difference density: 0.00810380015292 RMS of open-shell difference density: 0.00770789686800 Gap [au]: 0.01919551 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -1184.3511427017135702 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.023 Wall time [min]: 0.010 Gradient norm: 5.0884E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02167376140267 RMS of total difference density: 0.05619989178414 RMS of open-shell difference density: 0.05556067803353 Gap [au]: 0.04547406 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -1184.3791745855448880 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.025 Wall time [min]: 0.011 Gradient norm: 1.3196E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.00555656831821 RMS of total difference density: 0.02728714625019 RMS of open-shell difference density: 0.02663737968162 Gap [au]: 0.02177331 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -1184.5512863830435890 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.028 Wall time [min]: 0.011 Gradient norm: 3.4008E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01377526076791 RMS of total difference density: 0.00185713339068 RMS of open-shell difference density: 0.00175902853653 Gap [au]: 0.02687391 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -1184.5169117032498889 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.030 Wall time [min]: 0.012 Gradient norm: 3.4129E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01374184383651 RMS of total difference density: 0.01322791803439 RMS of open-shell difference density: 0.01248993684498 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -1184.5173280922076628 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.033 Wall time [min]: 0.013 Gradient norm: 2.2969E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.00930777293585 RMS of total difference density: 0.06469844381147 RMS of open-shell difference density: 0.06442552943830 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -1184.5451215410585064 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.035 Wall time [min]: 0.013 Gradient norm: 5.5064E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02212012860408 RMS of total difference density: 0.00312195081944 RMS of open-shell difference density: 0.00239313073336 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -1184.2896149150708425 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.038 Wall time [min]: 0.014 Gradient norm: 5.6743E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02259104915868 RMS of total difference density: 0.01368123228293 RMS of open-shell difference density: 0.01359127313993 Gap [au]: 0.00027336 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -1184.2862601256681501 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.040 Wall time [min]: 0.014 Gradient norm: 3.3914E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01405148288450 RMS of total difference density: 0.04488102729409 RMS of open-shell difference density: 0.04477534084502 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -1184.3640643550595541 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.042 Wall time [min]: 0.015 Gradient norm: 2.2138E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.00987823699228 RMS of total difference density: 0.06231403824746 RMS of open-shell difference density: 0.06225412851261 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -1184.4771810183960952 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.045 Wall time [min]: 0.016 Gradient norm: 5.8657E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02408043909814 RMS of total difference density: 0.00516586732733 RMS of open-shell difference density: 0.00513097579501 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -1184.4034580185032155 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.047 Wall time [min]: 0.016 Gradient norm: 5.1130E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02115586175837 RMS of total difference density: 0.00129321687557 RMS of open-shell difference density: 0.00112065413827 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 19 IS -1184.4409418557108893 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.050 Wall time [min]: 0.017 Gradient norm: 5.1127E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02107436550939 RMS of total difference density: 0.02203301109371 RMS of open-shell difference density: 0.02201345016247 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 20 IS -1184.4418154036789019 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.052 Wall time [min]: 0.018 Gradient norm: 7.7573E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.03052225429727 RMS of total difference density: 0.04064502072676 RMS of open-shell difference density: 0.04040684542799 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 21 IS -1184.2806217196630314 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.055 Wall time [min]: 0.018 Gradient norm: 1.5841E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.00688179926172 RMS of total difference density: 0.05875146884507 RMS of open-shell difference density: 0.05868163467211 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 22 IS -1184.5500103575300272 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.057 Wall time [min]: 0.019 Gradient norm: 6.8985E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02725091222858 RMS of total difference density: 0.05448507186886 RMS of open-shell difference density: 0.05446121570917 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 23 IS -1184.2536342063433494 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.060 Wall time [min]: 0.019 Gradient norm: 2.0662E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.00916375173045 RMS of total difference density: 0.03577132012565 RMS of open-shell difference density: 0.03574606361035 Gap [au]: 0.00000000 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 24 IS -1184.4612341419226595 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 0.062 Wall time [min]: 0.020 Gradient norm: 2.7675E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01184731958908 RMS of total difference density: 0.01492220498896 RMS of open-shell difference density: 0.01454439058200 Gap [au]: 0.00000005 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 25 IS -1184.3883123601619900 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 0.064 Wall time [min]: 0.021 Gradient norm: 5.1494E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02097470772527 RMS of total difference density: 0.00471689534366 RMS of open-shell difference density: 0.00464543560856 Gap [au]: 0.00000001 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 26 IS -1184.3178526503950252 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 0.067 Wall time [min]: 0.021 Gradient norm: 4.5944E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01872096364110 RMS of total difference density: 0.00094181661673 RMS of open-shell difference density: 0.00093086971016 Gap [au]: 0.00000004 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 27 IS -1184.3360494759610901 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 0.069 Wall time [min]: 0.022 Gradient norm: 4.7031E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01915876591275 RMS of total difference density: 0.00015141184474 RMS of open-shell difference density: 0.00014753359296 Gap [au]: 0.00000001 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 28 IS -1184.3326110462776342 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 0.072 Wall time [min]: 0.023 Gradient norm: 4.6917E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01911016779981 RMS of total difference density: 0.00002032786909 RMS of open-shell difference density: 0.00002022191234 Gap [au]: 0.00000003 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 29 IS -1184.3329464744085726 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 0.074 Wall time [min]: 0.023 Gradient norm: 4.6885E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01909797354651 RMS of total difference density: 0.00001377119860 RMS of open-shell difference density: 0.00001365864489 Gap [au]: 0.00000001 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 30 IS -1184.3330571783073992 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 0.077 Wall time [min]: 0.024 Gradient norm: 4.6904E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01910541489408 RMS of total difference density: 0.00000437640742 RMS of open-shell difference density: 0.00000431979673 Gap [au]: 0.00000003 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 31 IS -1184.3329957763316997 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 0.079 Wall time [min]: 0.024 Gradient norm: 4.6899E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01910329874313 RMS of total difference density: 0.00000084015479 RMS of open-shell difference density: 0.00000082490624 Gap [au]: 0.00000002 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 32 IS -1184.3330125871696055 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 0.082 Wall time [min]: 0.025 Gradient norm: 4.6899E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01910363829134 RMS of total difference density: 0.00000007300401 RMS of open-shell difference density: 0.00000007080750 Gap [au]: 0.00000003 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 33 IS -1184.3330100376542759 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 0.084 Wall time [min]: 0.026 Gradient norm: 4.6899E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01910364336073 RMS of total difference density: 0.00000004172906 RMS of open-shell difference density: 0.00000004150718 Gap [au]: 0.00000002 ALPHA OCC: 11 4 4 1 BETA OCC: 10 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 34 IS -1184.3330099403656277 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 11 4 4 1 FINAL BETA OCC: 10 3 3 0 ***FINAL HARTREE-FOCK ENERGY: -1184.3330099403656277 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A1 -201.326063 -201.326063 2 A1 -58.478504 -58.478504 3 A1 -23.637402 -23.637402 4 A1 -19.809141 -19.809141 5 B2 -19.781025 -19.781025 6 B1 -19.781025 -19.781025 7 A1 -4.887664 -4.887664 8 B1 -3.196778 -3.196778 9 B2 -3.196778 -3.196778 10 A1 -3.184803 -3.184803 11 A1 -2.831640 -2.831640 12 A1 -1.679362 -1.679362 13 B2 -1.636287 -1.636287 14 B1 -1.636287 -1.636287 15 A1 -0.298341 -0.298341 16 A1 -0.113338 -0.113338 17 A1 -0.083984 -0.083984 18 B2 -0.028096 -0.028096 19 B1 -0.028096 -0.028096 20 A2 0.090813 0.090813 21 B1 -0.004574 -0.004574 22 B2 -0.004574 -0.004574 23 A1 0.000722 0.000722 24 B2 0.066350 0.066350 25 B1 0.066350 0.066350 26 A1 0.070495 0.070495 27 A1 0.140971 0.140971 28 A1 0.165981 0.165981 29 A2 0.199440 0.199440 30 B1 0.222747 0.222747 31 B2 0.222747 0.222747 32 A1 0.229607 0.229607 33 A1 0.236349 0.236349 34 B1 0.243955 0.243955 35 B2 0.243955 0.243955 36 A1 0.320944 0.320944 37 B2 0.380484 0.380484 38 B1 0.380484 0.380484 39 A1 0.419194 0.419194 40 A2 0.426403 0.426403 41 A1 0.427016 0.427016 42 A1 0.457033 0.457033 43 B2 0.504485 0.504485 44 B1 0.504485 0.504485 45 A1 0.748940 0.748940 46 A1 0.880629 0.880629 47 A2 1.138264 1.138264 48 B1 1.184691 1.184691 49 B2 1.184691 1.184691 50 A1 1.222614 1.222614 51 B1 1.235591 1.235591 52 B2 1.235591 1.235591 53 A1 1.436648 1.436648 54 A1 1.694174 1.694174 55 A2 1.783721 1.783721 56 A1 1.823731 1.823731 57 B1 1.838409 1.838409 58 B2 1.838409 1.838409 59 B1 1.914927 1.914927 60 B2 1.914927 1.914927 61 A1 2.092838 2.092838 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2020-02-27 13:23:07 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Feb 27 13:23:07 EST 2020 memory = 18000 Mb 2359296000 8 byte word mrccboot = T scftype = rohf localcc = off core = frozen ovirt = off ccprog = mrcc dfnbasis = 0 dfbasis_cor =none lmp2dens = on dens = 0 verblev = 3 task = 4 epsilon = 0.975000000000000 lmp2= on localNO = F localMP2 = F localMP2_TEST = F LMP2_shortcut = F FOCKTR = T Allocated memory: 18000 Mb onbasis= 61 RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 61 1 100 % second part 100 % integral transformation is completed! CPU and WC time 1.74 0.79 AOs -> MOs occupied and 1 -0.3350207937 2 -0.8344202189 3 -0.2023242664 4 -0.2379971407 virtual energies 5 -0.0455616322 6 -0.3631226761 7 -0.2793515818 8 -0.3353435854 9 -0.1440417354 10 0.0187605855 11 0.0205505496 12 0.0328248261 13 -0.0017834789 14 -0.0441429051 15 0.0891616704 16 0.1257793850 17 0.1192365461 18 0.0330948113 19 0.1999452627 20 0.0717659980 21 0.0807231715 22 0.0832397672 23 0.4825347029 24 0.4735307695 25 0.3505293628 26 0.5588181505 27 0.5568846773 28 0.4783412446 29 0.5823823035 30 0.5676745740 31 0.6610654359 32 0.4929813008 33 0.7080593164 34 0.7542122723 35 0.7470111768 36 0.6268534355 37 0.9846939308 38 0.9997425016 39 0.8619952324 40 1.4111723057 41 1.3798740138 42 1.3572143903 43 1.3652296048 44 1.3620279140 45 1.4386109829 46 1.4470052380 47 1.6113065757 inttol = 1.000000000000000E-010 10.0000000000000 Integrals are written to fort.55 Thu Feb 27 13:23:09 EST 2020 ovirt terminated normally ************************ 2020-02-27 13:23:09 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.4048E+09 Probable CPU time per iteration step (hours): 0.04 Required memory (Mbytes): 454.6 Number of intermediates: 69 Number of intermediates to be stored: 30 Length of intermediate file (Mbytes): 21.8 ************************ 2020-02-27 13:23:09 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of 454.6 Mbytes of memory... Number of spinorbitals: 94 Number of alpha electrons: 6 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 2.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 111 Number of 2 -fold excitations: 9195 Number of 3 -fold excitations: 390720 Total number of configurations: 400027 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 17.1 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 17.1441 43.5778 Integer: 2.6046 Total: 19.7487 46.1823 ************************ 2020-02-27 13:23:09 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPU cores: 4 Allocation of 43.6 Mbytes of memory... Number of spinorbitals: 94 Number of alpha electrons: 6 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 2.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 111 Number of 2-fold excitations: 9195 Number of 3-fold excitations: 390720 Total number of determinants: 400027 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 17.1 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -1184.333010140549 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.62313305 CPU time [min]: 0.159 Wall time [min]: 0.043 Iteration 1 CC energy: -1184.52050072 Energy decrease: 0.18749058 ====================================================================== Norm of residual vector: 1.15736180 CPU time [min]: 0.297 Wall time [min]: 0.078 Iteration 2 CC energy: -1184.49132711 Energy decrease: 0.02917361 ====================================================================== Norm of residual vector: 2.17208316 CPU time [min]: 0.440 Wall time [min]: 0.114 Iteration 3 CC energy: -1184.59735669 Energy decrease: 0.10602958 ====================================================================== Norm of residual vector: 0.33930521 CPU time [min]: 0.586 Wall time [min]: 0.150 Iteration 4 CC energy: -1184.59362068 Energy decrease: 0.00373601 ====================================================================== Norm of residual vector: 0.41917052 CPU time [min]: 0.732 Wall time [min]: 0.187 Iteration 5 CC energy: -1184.64461948 Energy decrease: 0.05099881 ====================================================================== Norm of residual vector: 0.22234116 CPU time [min]: 0.884 Wall time [min]: 0.225 Iteration 6 CC energy: -1184.65551555 Energy decrease: 0.01089607 ====================================================================== Norm of residual vector: 0.16838573 CPU time [min]: 1.039 Wall time [min]: 0.264 Iteration 7 CC energy: -1184.66282681 Energy decrease: 0.00731126 ====================================================================== Norm of residual vector: 0.14756505 CPU time [min]: 1.196 Wall time [min]: 0.303 Iteration 8 CC energy: -1184.66948430 Energy decrease: 0.00665750 ====================================================================== Norm of residual vector: 0.14485576 CPU time [min]: 1.354 Wall time [min]: 0.342 Iteration 9 CC energy: -1184.67181699 Energy decrease: 0.00233269 ====================================================================== Norm of residual vector: 0.14014639 CPU time [min]: 1.514 Wall time [min]: 0.382 Iteration 10 CC energy: -1184.67197601 Energy decrease: 0.00015901 ====================================================================== Norm of residual vector: 0.13598782 CPU time [min]: 1.676 Wall time [min]: 0.423 Iteration 11 CC energy: -1184.67209042 Energy decrease: 0.00011441 ====================================================================== Norm of residual vector: 0.13500826 CPU time [min]: 1.838 Wall time [min]: 0.463 Iteration 12 CC energy: -1184.67302149 Energy decrease: 0.00093107 ====================================================================== Norm of residual vector: 0.12325676 CPU time [min]: 2.001 Wall time [min]: 0.504 Iteration 13 CC energy: -1184.67364961 Energy decrease: 0.00062812 ====================================================================== Norm of residual vector: 0.11971056 CPU time [min]: 2.163 Wall time [min]: 0.545 Iteration 14 CC energy: -1184.67478521 Energy decrease: 0.00113560 ====================================================================== Norm of residual vector: 0.11872750 CPU time [min]: 2.327 Wall time [min]: 0.586 Iteration 15 CC energy: -1184.67433803 Energy decrease: 0.00044718 ====================================================================== Norm of residual vector: 0.11965289 CPU time [min]: 2.493 Wall time [min]: 0.627 Iteration 16 CC energy: -1184.67387114 Energy decrease: 0.00046689 ====================================================================== Norm of residual vector: 0.12011357 CPU time [min]: 2.661 Wall time [min]: 0.669 Iteration 17 CC energy: -1184.67381355 Energy decrease: 0.00005759 ====================================================================== Norm of residual vector: 0.11577370 CPU time [min]: 2.833 Wall time [min]: 0.712 Iteration 18 CC energy: -1184.67383034 Energy decrease: 0.00001679 ====================================================================== Norm of residual vector: 0.11574097 CPU time [min]: 3.009 Wall time [min]: 0.756 Iteration 19 CC energy: -1184.67353718 Energy decrease: 0.00029316 ====================================================================== Norm of residual vector: 0.11441141 CPU time [min]: 3.184 Wall time [min]: 0.800 Iteration 20 CC energy: -1184.67555718 Energy decrease: 0.00202000 ====================================================================== Norm of residual vector: 0.10397861 CPU time [min]: 3.358 Wall time [min]: 0.844 Iteration 21 CC energy: -1184.67932662 Energy decrease: 0.00376944 ====================================================================== Norm of residual vector: 0.08448929 CPU time [min]: 3.536 Wall time [min]: 0.888 Iteration 22 CC energy: -1184.68131668 Energy decrease: 0.00199006 ====================================================================== Norm of residual vector: 0.08251573 CPU time [min]: 3.714 Wall time [min]: 0.933 Iteration 23 CC energy: -1184.68191753 Energy decrease: 0.00060085 ====================================================================== Norm of residual vector: 0.08292617 CPU time [min]: 3.893 Wall time [min]: 0.977 Iteration 24 CC energy: -1184.68051999 Energy decrease: 0.00139754 ====================================================================== Norm of residual vector: 0.07787778 CPU time [min]: 4.074 Wall time [min]: 1.023 Iteration 25 CC energy: -1184.67956746 Energy decrease: 0.00095253 ====================================================================== Norm of residual vector: 0.07214733 CPU time [min]: 4.257 Wall time [min]: 1.068 Iteration 26 CC energy: -1184.68151355 Energy decrease: 0.00194609 ====================================================================== Norm of residual vector: 0.06440612 CPU time [min]: 4.441 Wall time [min]: 1.114 Iteration 27 CC energy: -1184.68362458 Energy decrease: 0.00211103 ====================================================================== Norm of residual vector: 0.05946635 CPU time [min]: 4.627 Wall time [min]: 1.161 Iteration 28 CC energy: -1184.68374165 Energy decrease: 0.00011707 ====================================================================== Norm of residual vector: 0.06054514 CPU time [min]: 4.817 Wall time [min]: 1.208 Iteration 29 CC energy: -1184.68412118 Energy decrease: 0.00037953 ====================================================================== Norm of residual vector: 0.06026104 CPU time [min]: 5.011 Wall time [min]: 1.257 Iteration 30 CC energy: -1184.68350830 Energy decrease: 0.00061288 ====================================================================== Norm of residual vector: 0.06001260 CPU time [min]: 5.202 Wall time [min]: 1.305 Iteration 31 CC energy: -1184.68375812 Energy decrease: 0.00024983 ====================================================================== Norm of residual vector: 0.05797674 CPU time [min]: 5.395 Wall time [min]: 1.353 Iteration 32 CC energy: -1184.68394455 Energy decrease: 0.00018643 ====================================================================== Norm of residual vector: 0.05492318 CPU time [min]: 5.589 Wall time [min]: 1.401 Iteration 33 CC energy: -1184.68326155 Energy decrease: 0.00068300 ====================================================================== Norm of residual vector: 0.05452000 CPU time [min]: 5.785 Wall time [min]: 1.450 Iteration 34 CC energy: -1184.68414827 Energy decrease: 0.00088672 ====================================================================== Norm of residual vector: 0.05429198 CPU time [min]: 5.985 Wall time [min]: 1.501 Iteration 35 CC energy: -1184.68437352 Energy decrease: 0.00022524 ====================================================================== Norm of residual vector: 0.05428426 CPU time [min]: 6.190 Wall time [min]: 1.552 Iteration 36 CC energy: -1184.68432465 Energy decrease: 0.00004887 ====================================================================== Norm of residual vector: 0.05307361 CPU time [min]: 6.391 Wall time [min]: 1.602 Iteration 37 CC energy: -1184.68366137 Energy decrease: 0.00066328 ====================================================================== Norm of residual vector: 0.05105774 CPU time [min]: 6.593 Wall time [min]: 1.653 Iteration 38 CC energy: -1184.68310092 Energy decrease: 0.00056045 ====================================================================== Norm of residual vector: 0.04960361 CPU time [min]: 6.800 Wall time [min]: 1.704 Iteration 39 CC energy: -1184.68456772 Energy decrease: 0.00146680 ====================================================================== Norm of residual vector: 0.04897658 CPU time [min]: 7.010 Wall time [min]: 1.757 Iteration 40 CC energy: -1184.68487521 Energy decrease: 0.00030748 ====================================================================== Norm of residual vector: 0.04884214 CPU time [min]: 7.218 Wall time [min]: 1.809 Iteration 41 CC energy: -1184.68464731 Energy decrease: 0.00022789 ====================================================================== Norm of residual vector: 0.04867444 CPU time [min]: 7.428 Wall time [min]: 1.861 Iteration 42 CC energy: -1184.68390812 Energy decrease: 0.00073919 ====================================================================== Norm of residual vector: 0.04760781 CPU time [min]: 7.642 Wall time [min]: 1.915 Iteration 43 CC energy: -1184.68330922 Energy decrease: 0.00059890 ====================================================================== Norm of residual vector: 0.04539024 CPU time [min]: 7.855 Wall time [min]: 1.968 Iteration 44 CC energy: -1184.68419161 Energy decrease: 0.00088239 ====================================================================== Norm of residual vector: 0.04384974 CPU time [min]: 8.070 Wall time [min]: 2.022 Iteration 45 CC energy: -1184.68445441 Energy decrease: 0.00026280 ====================================================================== Norm of residual vector: 0.04306809 CPU time [min]: 8.288 Wall time [min]: 2.076 Iteration 46 CC energy: -1184.68452848 Energy decrease: 0.00007406 ====================================================================== Norm of residual vector: 0.04306044 CPU time [min]: 8.510 Wall time [min]: 2.132 Iteration 47 CC energy: -1184.68430784 Energy decrease: 0.00022064 ====================================================================== Norm of residual vector: 0.04291343 CPU time [min]: 8.729 Wall time [min]: 2.187 Iteration 48 CC energy: -1184.68379009 Energy decrease: 0.00051775 ====================================================================== Norm of residual vector: 0.04222608 CPU time [min]: 8.952 Wall time [min]: 2.242 Iteration 49 CC energy: -1184.68324990 Energy decrease: 0.00054019 ====================================================================== Norm of residual vector: 0.04046317 CPU time [min]: 9.175 Wall time [min]: 2.298 Iteration 50 CC energy: -1184.68395535 Energy decrease: 0.00070545 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total CCSDT energy [au]: -1184.683955347447 ************************ 2020-02-27 13:25:28 ************************* Normal termination of mrcc. **********************************************************************