********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 9, 2019 ************************ 2018-01-03 11:07:21 ************************* Executing minp... Reading input from MINP... Input file: # CCSD(T) calculation for CrV2C2- with Aug-cc-pVDZ basis, UKS orbitals basis=aug-cc-pvdz calc=ccsd(t) scftype=uhf dft=user 2 1.0 b88 1.0 pw91c mem=60GB dfbasiscor=none dfbasis_scf=none agrid=LD0110-LD0974 ccmaxit=50000 scfmaxit=20000 mult=8 charge=-1 verbosity=3 scfiguess=ao unit=angs geom=xyz 5 V -0.37577200 -0.61692500 0.00001200 V -2.06758100 0.02363600 -0.00001000 C -0.58122200 1.38919100 0.00000200 C 0.72022300 1.21999200 0.00002000 Cr 2.30679700 -0.08372700 -0.00000800 Checking keyword combinations... Keywords: active=none agrid=ld0110-ld0974 basis=aug-cc-pvdz basis_sm=none basopt=off bfbasis=none bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd(t) ccmaxit=50000 ccsdalg=disk ccprog=ccsd cctol=6 charge=-1 cialg=auto ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=user diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=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 mcscfiguess=hf mem=60gb molden=on mulmet=0 mult=8 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= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=2000 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=ao scflshift=off scfmaxit=2000 scftype=uhf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs usedisk=2 verbosity=3 wpairtol=0.100000000E-05 ************************ 2018-01-03 11:07:21 ************************* Executing integ... Allocation of 60.0 Gbytes of memory... Number of atoms: 5 Charge: -1 Number of electrons: 83 Number of core electrons: 58 Spin multiplicity: 8 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 V -0.71010617 -1.16581929 0.00002268 50.943962 23 2 V -3.90716183 0.04466557 -0.00001890 50.943962 23 3 C -1.09835040 2.62519053 0.00000378 12.000000 6 4 C 1.36102422 2.30545076 0.00003779 12.000000 6 5 Cr 4.35921456 -0.15822110 -0.00001512 51.940510 24 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 0.277534984112 0.032951229866 0.029454187163 Point group: C1 Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 V -0.67855600 -1.13100994 0.00002269 2 V -3.87537391 0.08010268 -0.00001816 3 C -1.06605581 2.66007604 0.00000563 4 C 1.39325597 2.33985334 0.00003938 5 Cr 4.39096248 -0.12440720 -0.00001485 Nuclear repulsion energy [au]: 534.034904648536 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. 1 V aug-cc-pvdz [ 21s 17p 9d 3f | 7s 6p 4d 2f ] 2 V aug-cc-pvdz [ 21s 17p 9d 3f | 7s 6p 4d 2f ] 3 C aug-cc-pvdz [ 10s 5p 2d | 4s 3p 2d ] 4 C aug-cc-pvdz [ 10s 5p 2d | 4s 3p 2d ] 5 Cr aug-cc-pvdz [ 21s 17p 9d 3f | 7s 6p 4d 2f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1V1s 1V2s 1V3s 1V4s 1V5s 1V6s 1V7s 1V1pz 1V1py 1V1px 1 1V2pz 1V2py 1V2px 1V3pz 1V3py 1V3px 1V4pz 1V4py 1V4px 1V5pz 2 1V5py 1V5px 1V6pz 1V6py 1V6px 1V1d-2 1V1d-1 1V1d0 1V1d+1 1V1d+2 3 1V2d-2 1V2d-1 1V2d0 1V2d+1 1V2d+2 1V3d-2 1V3d-1 1V3d0 1V3d+1 1V3d+2 4 1V4d-2 1V4d-1 1V4d0 1V4d+1 1V4d+2 1V1f-3 1V1f-2 1V1f-1 1V1f0 1V1f+1 5 1V1f+2 1V1f+3 1V2f-3 1V2f-2 1V2f-1 1V2f0 1V2f+1 1V2f+2 1V2f+3 2V1s 6 2V2s 2V3s 2V4s 2V5s 2V6s 2V7s 2V1pz 2V1py 2V1px 2V2pz 7 2V2py 2V2px 2V3pz 2V3py 2V3px 2V4pz 2V4py 2V4px 2V5pz 2V5py 8 2V5px 2V6pz 2V6py 2V6px 2V1d-2 2V1d-1 2V1d0 2V1d+1 2V1d+2 2V2d-2 9 2V2d-1 2V2d0 2V2d+1 2V2d+2 2V3d-2 2V3d-1 2V3d0 2V3d+1 2V3d+2 2V4d-2 10 2V4d-1 2V4d0 2V4d+1 2V4d+2 2V1f-3 2V1f-2 2V1f-1 2V1f0 2V1f+1 2V1f+2 11 2V1f+3 2V2f-3 2V2f-2 2V2f-1 2V2f0 2V2f+1 2V2f+2 2V2f+3 3C1s 3C2s 12 3C3s 3C4s 3C1pz 3C1py 3C1px 3C2pz 3C2py 3C2px 3C3pz 3C3py 13 3C3px 3C1d-2 3C1d-1 3C1d0 3C1d+1 3C1d+2 3C2d-2 3C2d-1 3C2d0 3C2d+1 14 3C2d+2 4C1s 4C2s 4C3s 4C4s 4C1pz 4C1py 4C1px 4C2pz 4C2py 15 4C2px 4C3pz 4C3py 4C3px 4C1d-2 4C1d-1 4C1d0 4C1d+1 4C1d+2 4C2d-2 16 4C2d-1 4C2d0 4C2d+1 4C2d+2 5Cr1s 5Cr2s 5Cr3s 5Cr4s 5Cr5s 5Cr6s 17 5Cr7s 5Cr1pz 5Cr1py 5Cr1px 5Cr2pz 5Cr2py 5Cr2px 5Cr3pz 5Cr3py 5Cr3px 18 5Cr4pz 5Cr4py 5Cr4px 5Cr5pz 5Cr5py 5Cr5px 5Cr6pz 5Cr6py 5Cr6px 5Cr1d-2 19 5Cr1d-1 5Cr1d0 5Cr1d+1 5Cr1d+2 5Cr2d-2 5Cr2d-1 5Cr2d0 5Cr2d+1 5Cr2d+2 5Cr3d-2 20 5Cr3d-1 5Cr3d0 5Cr3d+1 5Cr3d+2 5Cr4d-2 5Cr4d-1 5Cr4d0 5Cr4d+1 5Cr4d+2 5Cr1f-3 21 5Cr1f-2 5Cr1f-1 5Cr1f0 5Cr1f+1 5Cr1f+2 5Cr1f+3 5Cr2f-3 5Cr2f-2 5Cr2f-1 5Cr2f0 22 5Cr2f+1 5Cr2f+2 5Cr2f+3 Maximum number of basis functions per shell: 20 Total number of basis functions: 223 Generating initial guess for the SCF calculation... CPU time [min]: 0.003 Wall time [min]: 0.062 Character table for point group C1: E A 1 Number of basis functions per irrep: A 223 Density functional: user-defined Constructing integration grid for DFT... Angular integration grid: adaptive 974-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 55188 CPU time [min]: 1.435 Wall time [min]: 0.159 Calculation of overlap integrals... CPU time [min]: 1.436 Wall time [min]: 0.159 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.160188E-05 CPU time [min]: 1.446 Wall time [min]: 0.159 Calculation of kinetic energy integrals... CPU time [min]: 1.446 Wall time [min]: 0.159 Calculation of nuclear attraction integrals... CPU time [min]: 1.447 Wall time [min]: 0.159 Calculation of prescreening integrals... CPU time [min]: 2.648 Wall time [min]: 0.240 Calculation of two-electron integrals... 1% done. 12% done. 23% done. 35% done. 52% done. 77% done. 100% done. CPU time [min]: 50.570 Wall time [min]: 3.436 ************************ 2018-01-03 11:10:47 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calculating on full matrices not 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:2000 @scfsetup: unrestricted hf calc @scfsetup: starting scf from diagonal ao guess @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration:2000 @scfsetup: diis runs in every iteration Allocation of 60.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.008 Wall time [min]: 0.002 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -141.457830640984 1.0000*PW91C [au]: -3.131438036002 Exchange-correlation energy [au]: -144.589268676986 CPU time [min]: 0.394 Wall time [min]: 0.101 Coulomb energy + HF exchange [au]: 1868.439486562309 Gap [au]: 0.00000000 RMS of alpha difference density: 4.97828497269728 RMS of beta difference density: 6.47047230783237 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 1 IS -3020.6510105514935276 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.414 Wall time [min]: 0.103 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.035930875727 1.0000*PW91C [au]: -3.641823101583 Exchange-correlation energy [au]: -149.677753977310 CPU time [min]: 0.761 Wall time [min]: 0.251 Coulomb energy + HF exchange [au]: 1779.775460984940 DIIS is running in this iteration step. RMS of [F,P]: 0.01994981129933 Gap [au]: 0.00064243 RMS of alpha difference density: 2.02261868555956 RMS of beta difference density: 2.28262129127671 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 2 IS -3004.1595086658708169 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.775 Wall time [min]: 0.252 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.761386797056 1.0000*PW91C [au]: -3.669028629807 Exchange-correlation energy [au]: -150.430415426862 CPU time [min]: 1.124 Wall time [min]: 0.345 Coulomb energy + HF exchange [au]: 1800.478280536906 DIIS is running in this iteration step. RMS of [F,P]: 0.01371617068082 Gap [au]: 0.00481464 RMS of alpha difference density: 1.04720584987179 RMS of beta difference density: 1.41888706311060 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 3 IS -3006.5789297021538005 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 1.137 Wall time [min]: 0.346 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -148.047731344807 1.0000*PW91C [au]: -3.786670849429 Exchange-correlation energy [au]: -151.834402194236 CPU time [min]: 1.474 Wall time [min]: 0.439 Coulomb energy + HF exchange [au]: 1809.984087305216 DIIS is running in this iteration step. RMS of [F,P]: 0.00973760775206 Gap [au]: 0.00559670 RMS of alpha difference density: 1.70869713318836 RMS of beta difference density: 2.58577080262491 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 4 IS -3009.2776591970300615 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 1.483 Wall time [min]: 0.440 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.126709125696 1.0000*PW91C [au]: -3.741135773886 Exchange-correlation energy [au]: -150.867844899582 CPU time [min]: 1.816 Wall time [min]: 0.533 Coulomb energy + HF exchange [au]: 1854.203868977435 DIIS is running in this iteration step. RMS of [F,P]: 0.03161610830987 Gap [au]: 0.00450230 RMS of alpha difference density: 0.15649949847155 RMS of beta difference density: 0.17514050352421 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 5 IS -2993.0263677734169505 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 1.825 Wall time [min]: 0.534 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.359249730630 1.0000*PW91C [au]: -3.706394485314 Exchange-correlation energy [au]: -151.065644215944 CPU time [min]: 2.149 Wall time [min]: 0.626 Coulomb energy + HF exchange [au]: 1834.780486391185 DIIS is running in this iteration step. RMS of [F,P]: 0.00956748381420 Gap [au]: 0.00504144 RMS of alpha difference density: 0.07152666015768 RMS of beta difference density: 0.05391529594059 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 6 IS -3006.8654131395178410 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 2.158 Wall time [min]: 0.627 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -145.649948827614 1.0000*PW91C [au]: -3.651424792426 Exchange-correlation energy [au]: -149.301373620040 CPU time [min]: 2.485 Wall time [min]: 0.719 Coulomb energy + HF exchange [au]: 1793.490881938045 DIIS is running in this iteration step. RMS of [F,P]: 0.01169206437093 Gap [au]: 0.00348645 RMS of alpha difference density: 0.05925659518668 RMS of beta difference density: 0.02374763846097 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 7 IS -3007.2785361363203265 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 2.495 Wall time [min]: 0.720 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.667007331070 1.0000*PW91C [au]: -3.677897430681 Exchange-correlation energy [au]: -150.344904761751 CPU time [min]: 2.834 Wall time [min]: 0.813 Coulomb energy + HF exchange [au]: 1807.380829879778 DIIS is running in this iteration step. RMS of [F,P]: 0.01245819562563 Gap [au]: 0.00486772 RMS of alpha difference density: 0.02019396143004 RMS of beta difference density: 0.00869510445581 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 8 IS -3007.1876950034284164 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 2.843 Wall time [min]: 0.814 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.151388761956 1.0000*PW91C [au]: -3.695002375064 Exchange-correlation energy [au]: -150.846391137020 CPU time [min]: 3.169 Wall time [min]: 0.906 Coulomb energy + HF exchange [au]: 1816.066049738454 DIIS is running in this iteration step. RMS of [F,P]: 0.01590565636238 Gap [au]: 0.00155531 RMS of alpha difference density: 0.03268252596721 RMS of beta difference density: 0.00686366759065 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 9 IS -3006.1994330780298696 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 3.178 Wall time [min]: 0.907 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.623807167588 1.0000*PW91C [au]: -3.716494621004 Exchange-correlation energy [au]: -151.340301788592 CPU time [min]: 3.509 Wall time [min]: 0.999 Coulomb energy + HF exchange [au]: 1825.141028990435 DIIS is running in this iteration step. RMS of [F,P]: 0.01868573903430 Gap [au]: 0.00807215 RMS of alpha difference density: 0.00627358820901 RMS of beta difference density: 0.00226381842375 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 10 IS -3004.6519919455204217 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 3.519 Wall time [min]: 1.000 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.489024005747 1.0000*PW91C [au]: -3.711487755422 Exchange-correlation energy [au]: -151.200511761168 CPU time [min]: 3.862 Wall time [min]: 1.093 Coulomb energy + HF exchange [au]: 1822.395297922094 DIIS is running in this iteration step. RMS of [F,P]: 0.01742338836133 Gap [au]: 0.01034998 RMS of alpha difference density: 0.01866408180796 RMS of beta difference density: 0.00824573594064 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 11 IS -3005.2905152757434735 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 3.872 Wall time [min]: 1.094 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.905120674276 1.0000*PW91C [au]: -3.726871434862 Exchange-correlation energy [au]: -151.631992109138 CPU time [min]: 4.199 Wall time [min]: 1.186 Coulomb energy + HF exchange [au]: 1832.094401762336 DIIS is running in this iteration step. RMS of [F,P]: 0.02110045393838 Gap [au]: 0.00398095 RMS of alpha difference density: 0.01872593426405 RMS of beta difference density: 0.00945945788392 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 12 IS -3003.2680227028313311 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 4.209 Wall time [min]: 1.187 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.330816662225 1.0000*PW91C [au]: -3.710072094635 Exchange-correlation energy [au]: -151.040888756860 CPU time [min]: 4.548 Wall time [min]: 1.280 Coulomb energy + HF exchange [au]: 1821.512003991187 DIIS is running in this iteration step. RMS of [F,P]: 0.01575230711271 Gap [au]: 0.01120447 RMS of alpha difference density: 0.00698648030590 RMS of beta difference density: 0.00316895419473 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 13 IS -3006.1030284548050986 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 4.557 Wall time [min]: 1.281 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.485449305969 1.0000*PW91C [au]: -3.715617833156 Exchange-correlation energy [au]: -151.201067139125 CPU time [min]: 4.882 Wall time [min]: 1.373 Coulomb energy + HF exchange [au]: 1825.063298907489 DIIS is running in this iteration step. RMS of [F,P]: 0.01763441474406 Gap [au]: 0.00807335 RMS of alpha difference density: 0.00771697249395 RMS of beta difference density: 0.00590017779276 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 14 IS -3005.3201552162277039 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 4.897 Wall time [min]: 1.374 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.584217252816 1.0000*PW91C [au]: -3.717172900832 Exchange-correlation energy [au]: -151.301390153648 CPU time [min]: 5.220 Wall time [min]: 1.467 Coulomb energy + HF exchange [au]: 1828.050022863029 DIIS is running in this iteration step. RMS of [F,P]: 0.01713871535065 Gap [au]: 0.01051771 RMS of alpha difference density: 0.00747574049080 RMS of beta difference density: 0.00241016632671 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 15 IS -3005.7007305872457437 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 5.229 Wall time [min]: 1.467 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.395255832695 1.0000*PW91C [au]: -3.710433139855 Exchange-correlation energy [au]: -151.105688972551 CPU time [min]: 5.556 Wall time [min]: 1.560 Coulomb energy + HF exchange [au]: 1824.521166049317 DIIS is running in this iteration step. RMS of [F,P]: 0.01508749329291 Gap [au]: 0.00986215 RMS of alpha difference density: 0.01021993174238 RMS of beta difference density: 0.00617916719774 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 16 IS -3006.4568501892777022 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 5.565 Wall time [min]: 1.560 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.361921577310 1.0000*PW91C [au]: -3.712241080221 Exchange-correlation energy [au]: -151.074162657532 CPU time [min]: 5.896 Wall time [min]: 1.653 Coulomb energy + HF exchange [au]: 1827.028893991993 DIIS is running in this iteration step. RMS of [F,P]: 0.01137433772558 Gap [au]: 0.00558140 RMS of alpha difference density: 0.05287425699774 RMS of beta difference density: 0.01119086247060 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 17 IS -3007.5343781798742384 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 5.905 Wall time [min]: 1.654 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.630181524542 1.0000*PW91C [au]: -3.679712565336 Exchange-correlation energy [au]: -150.309894089878 CPU time [min]: 6.240 Wall time [min]: 1.746 Coulomb energy + HF exchange [au]: 1807.762375217889 DIIS is running in this iteration step. RMS of [F,P]: 0.00723072670116 Gap [au]: 0.00454884 RMS of alpha difference density: 0.05185680037164 RMS of beta difference density: 0.01264968051724 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 18 IS -3008.1954926356447686 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 6.249 Wall time [min]: 1.747 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.001064760809 1.0000*PW91C [au]: -3.702618672818 Exchange-correlation energy [au]: -150.703683433627 CPU time [min]: 6.584 Wall time [min]: 1.839 Coulomb energy + HF exchange [au]: 1824.515643526191 DIIS is running in this iteration step. RMS of [F,P]: 0.00530283327726 Gap [au]: 0.00062418 RMS of alpha difference density: 0.04361407694460 RMS of beta difference density: 0.01232838808627 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 19 IS -3008.5707920885374733 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 6.593 Wall time [min]: 1.840 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.002162254540 1.0000*PW91C [au]: -3.701821802747 Exchange-correlation energy [au]: -150.703984057288 CPU time [min]: 6.934 Wall time [min]: 1.932 Coulomb energy + HF exchange [au]: 1821.975014610769 DIIS is running in this iteration step. RMS of [F,P]: 0.00249970460685 Gap [au]: 0.00238150 RMS of alpha difference density: 0.03952610963515 RMS of beta difference density: 0.02969807675926 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 20 IS -3008.7816023357681843 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 6.943 Wall time [min]: 1.933 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.069587326669 1.0000*PW91C [au]: -3.664888713869 Exchange-correlation energy [au]: -149.734476040537 CPU time [min]: 7.287 Wall time [min]: 2.026 Coulomb energy + HF exchange [au]: 1803.118778183366 DIIS is running in this iteration step. RMS of [F,P]: 0.00480097449726 Gap [au]: 0.01018812 RMS of alpha difference density: 0.03895850386944 RMS of beta difference density: 0.00669928069012 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 21 IS -3008.6001337283846624 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 7.296 Wall time [min]: 2.026 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.653525715255 1.0000*PW91C [au]: -3.686163264019 Exchange-correlation energy [au]: -150.339688979274 CPU time [min]: 7.643 Wall time [min]: 2.119 Coulomb energy + HF exchange [au]: 1815.781912759574 DIIS is running in this iteration step. RMS of [F,P]: 0.00171468518883 Gap [au]: 0.00793704 RMS of alpha difference density: 0.05937115002474 RMS of beta difference density: 0.00709738360800 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 22 IS -3008.8608483765428900 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 7.652 Wall time [min]: 2.119 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.075063487794 1.0000*PW91C [au]: -3.700666737665 Exchange-correlation energy [au]: -150.775730225459 CPU time [min]: 8.003 Wall time [min]: 2.212 Coulomb energy + HF exchange [au]: 1824.672032814140 DIIS is running in this iteration step. RMS of [F,P]: 0.00197760759013 Gap [au]: 0.00092440 RMS of alpha difference density: 0.02960513133096 RMS of beta difference density: 0.00361842964506 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 23 IS -3008.8842635166001855 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 8.012 Wall time [min]: 2.213 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.912166200285 1.0000*PW91C [au]: -3.691058465086 Exchange-correlation energy [au]: -150.603224665371 CPU time [min]: 8.340 Wall time [min]: 2.305 Coulomb energy + HF exchange [au]: 1819.907919619357 DIIS is running in this iteration step. RMS of [F,P]: 0.00124463172162 Gap [au]: 0.00826080 RMS of alpha difference density: 0.01367258037584 RMS of beta difference density: 0.00342818091064 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 24 IS -3008.9093497935718915 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 8.349 Wall time [min]: 2.306 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -147.025708568837 1.0000*PW91C [au]: -3.696139930898 Exchange-correlation energy [au]: -150.721848499735 CPU time [min]: 8.658 Wall time [min]: 2.398 Coulomb energy + HF exchange [au]: 1822.904538543339 DIIS is running in this iteration step. RMS of [F,P]: 0.00058043325515 Gap [au]: 0.00609563 RMS of alpha difference density: 0.01522625329262 RMS of beta difference density: 0.00285082317086 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 25 IS -3008.9268633272608895 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 8.667 Wall time [min]: 2.398 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.940907018064 1.0000*PW91C [au]: -3.688440048112 Exchange-correlation energy [au]: -150.629347066175 CPU time [min]: 8.982 Wall time [min]: 2.491 Coulomb energy + HF exchange [au]: 1819.952759034000 DIIS is running in this iteration step. RMS of [F,P]: 0.00088536052040 Gap [au]: 0.01358251 RMS of alpha difference density: 0.01330471852761 RMS of beta difference density: 0.00247385648355 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 26 IS -3008.9202995589380407 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 8.991 Wall time [min]: 2.491 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.916215416710 1.0000*PW91C [au]: -3.689317424033 Exchange-correlation energy [au]: -150.605532840743 CPU time [min]: 9.314 Wall time [min]: 2.584 Coulomb energy + HF exchange [au]: 1820.138568834544 DIIS is running in this iteration step. RMS of [F,P]: 0.00021733628085 Gap [au]: 0.00936639 RMS of alpha difference density: 0.00341697637297 RMS of beta difference density: 0.00114458247337 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 27 IS -3008.9333598629236803 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 9.323 Wall time [min]: 2.584 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.951621661659 1.0000*PW91C [au]: -3.689458643722 Exchange-correlation energy [au]: -150.641080305381 CPU time [min]: 9.652 Wall time [min]: 2.677 Coulomb energy + HF exchange [au]: 1820.674296926759 DIIS is running in this iteration step. RMS of [F,P]: 0.00010150911124 Gap [au]: 0.01049307 RMS of alpha difference density: 0.00222733375342 RMS of beta difference density: 0.00068054658768 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 28 IS -3008.9342803989738968 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 9.661 Wall time [min]: 2.677 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.933065155793 1.0000*PW91C [au]: -3.688510876125 Exchange-correlation energy [au]: -150.621576031918 CPU time [min]: 9.996 Wall time [min]: 2.770 Coulomb energy + HF exchange [au]: 1820.156956535277 DIIS is running in this iteration step. RMS of [F,P]: 0.00012071324059 Gap [au]: 0.01008084 RMS of alpha difference density: 0.00112807501040 RMS of beta difference density: 0.00031165996625 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 29 IS -3008.9342744505906921 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 10.005 Wall time [min]: 2.770 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.945580159756 1.0000*PW91C [au]: -3.688913207394 Exchange-correlation energy [au]: -150.634493367150 CPU time [min]: 10.344 Wall time [min]: 2.863 Coulomb energy + HF exchange [au]: 1820.486659900989 DIIS is running in this iteration step. RMS of [F,P]: 0.00005248422316 Gap [au]: 0.01031733 RMS of alpha difference density: 0.00047687923120 RMS of beta difference density: 0.00023038546435 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 30 IS -3008.9344197722421086 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 10.353 Wall time [min]: 2.863 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.941734477526 1.0000*PW91C [au]: -3.688630160478 Exchange-correlation energy [au]: -150.630364638004 CPU time [min]: 10.742 Wall time [min]: 2.960 Coulomb energy + HF exchange [au]: 1820.348664260813 DIIS is running in this iteration step. RMS of [F,P]: 0.00001803353548 Gap [au]: 0.01059770 RMS of alpha difference density: 0.00043833644148 RMS of beta difference density: 0.00016312781936 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 31 IS -3008.9344771911778480 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 10.754 Wall time [min]: 2.960 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.946571061793 1.0000*PW91C [au]: -3.688663973309 Exchange-correlation energy [au]: -150.635235035102 CPU time [min]: 11.185 Wall time [min]: 3.060 Coulomb energy + HF exchange [au]: 1820.440451977747 DIIS is running in this iteration step. RMS of [F,P]: 0.00002183379599 Gap [au]: 0.01070512 RMS of alpha difference density: 0.00025542730276 RMS of beta difference density: 0.00010608039283 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 32 IS -3008.9344843378407859 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 11.197 Wall time [min]: 3.061 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.944404182753 1.0000*PW91C [au]: -3.688517106871 Exchange-correlation energy [au]: -150.632921289624 CPU time [min]: 11.621 Wall time [min]: 3.160 Coulomb energy + HF exchange [au]: 1820.378211858716 DIIS is running in this iteration step. RMS of [F,P]: 0.00002361502166 Gap [au]: 0.01068019 RMS of alpha difference density: 0.00021613876219 RMS of beta difference density: 0.00018262521034 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 33 IS -3008.9344915362007669 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 11.633 Wall time [min]: 3.161 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.945864086856 1.0000*PW91C [au]: -3.688502542508 Exchange-correlation energy [au]: -150.634366629364 CPU time [min]: 12.003 Wall time [min]: 3.257 Coulomb energy + HF exchange [au]: 1820.411497184631 DIIS is running in this iteration step. RMS of [F,P]: 0.00000450384482 Gap [au]: 0.01064756 RMS of alpha difference density: 0.00013276755402 RMS of beta difference density: 0.00016916955515 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 34 IS -3008.9345029252185668 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 12.015 Wall time [min]: 3.258 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.946688548657 1.0000*PW91C [au]: -3.688455219563 Exchange-correlation energy [au]: -150.635143768221 CPU time [min]: 12.405 Wall time [min]: 3.356 Coulomb energy + HF exchange [au]: 1820.422891520408 DIIS is running in this iteration step. RMS of [F,P]: 0.00000914189141 Gap [au]: 0.01064175 RMS of alpha difference density: 0.00005116160951 RMS of beta difference density: 0.00003701361833 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 35 IS -3008.9345057464793172 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 12.417 Wall time [min]: 3.357 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.946633251621 1.0000*PW91C [au]: -3.688415428693 Exchange-correlation energy [au]: -150.635048680313 CPU time [min]: 12.856 Wall time [min]: 3.456 Coulomb energy + HF exchange [au]: 1820.415134277888 DIIS is running in this iteration step. RMS of [F,P]: 0.00000475366538 Gap [au]: 0.01065634 RMS of alpha difference density: 0.00011704737764 RMS of beta difference density: 0.00005950592859 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 36 IS -3008.9345072079349848 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 12.867 Wall time [min]: 3.457 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.946840483707 1.0000*PW91C [au]: -3.688382807864 Exchange-correlation energy [au]: -150.635223291571 CPU time [min]: 13.248 Wall time [min]: 3.553 Coulomb energy + HF exchange [au]: 1820.413772080916 DIIS is running in this iteration step. RMS of [F,P]: 0.00000330545064 Gap [au]: 0.01067404 RMS of alpha difference density: 0.00003213276970 RMS of beta difference density: 0.00000880436824 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 37 IS -3008.9345077946609308 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 13.260 Wall time [min]: 3.554 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947358144568 1.0000*PW91C [au]: -3.688404610953 Exchange-correlation energy [au]: -150.635762755521 CPU time [min]: 13.638 Wall time [min]: 3.650 Coulomb energy + HF exchange [au]: 1820.425353113726 DIIS is running in this iteration step. RMS of [F,P]: 0.00000207472878 Gap [au]: 0.01066645 RMS of alpha difference density: 0.00001878945475 RMS of beta difference density: 0.00001632817406 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 38 IS -3008.9345079423419520 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 13.650 Wall time [min]: 3.651 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947097094451 1.0000*PW91C [au]: -3.688386201415 Exchange-correlation energy [au]: -150.635483295866 CPU time [min]: 14.074 Wall time [min]: 3.751 Coulomb energy + HF exchange [au]: 1820.418841447320 DIIS is running in this iteration step. RMS of [F,P]: 0.00000086323906 Gap [au]: 0.01066309 RMS of alpha difference density: 0.00001366005002 RMS of beta difference density: 0.00000734780843 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 39 IS -3008.9345080007933575 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 14.086 Wall time [min]: 3.752 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947299961103 1.0000*PW91C [au]: -3.688394031047 Exchange-correlation energy [au]: -150.635693992150 CPU time [min]: 14.454 Wall time [min]: 3.848 Coulomb energy + HF exchange [au]: 1820.424350318652 DIIS is running in this iteration step. RMS of [F,P]: 0.00000074117641 Gap [au]: 0.01066154 RMS of alpha difference density: 0.00000792677814 RMS of beta difference density: 0.00000241251922 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 40 IS -3008.9345080052753474 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 14.466 Wall time [min]: 3.848 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947187510199 1.0000*PW91C [au]: -3.688387781687 Exchange-correlation energy [au]: -150.635575291886 CPU time [min]: 14.832 Wall time [min]: 3.944 Coulomb energy + HF exchange [au]: 1820.421236907081 DIIS is running in this iteration step. RMS of [F,P]: 0.00000032055430 Gap [au]: 0.01066158 RMS of alpha difference density: 0.00000512915774 RMS of beta difference density: 0.00000249759602 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 41 IS -3008.9345080121947831 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 14.844 Wall time [min]: 3.945 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947199211001 1.0000*PW91C [au]: -3.688388650288 Exchange-correlation energy [au]: -150.635587861289 CPU time [min]: 15.262 Wall time [min]: 4.044 Coulomb energy + HF exchange [au]: 1820.421232840480 DIIS is running in this iteration step. RMS of [F,P]: 0.00000019457626 Gap [au]: 0.01066122 RMS of alpha difference density: 0.00000179952152 RMS of beta difference density: 0.00000150312686 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 42 IS -3008.9345080136367869 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 15.274 Wall time [min]: 4.045 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947201501842 1.0000*PW91C [au]: -3.688387465778 Exchange-correlation energy [au]: -150.635588967620 CPU time [min]: 15.640 Wall time [min]: 4.141 Coulomb energy + HF exchange [au]: 1820.421208101409 DIIS is running in this iteration step. RMS of [F,P]: 0.00000011547066 Gap [au]: 0.01066184 RMS of alpha difference density: 0.00000122721908 RMS of beta difference density: 0.00000100030092 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 43 IS -3008.9345080143461928 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 15.652 Wall time [min]: 4.142 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947202853660 1.0000*PW91C [au]: -3.688387826829 Exchange-correlation energy [au]: -150.635590680489 CPU time [min]: 16.028 Wall time [min]: 4.238 Coulomb energy + HF exchange [au]: 1820.421295955335 DIIS is running in this iteration step. RMS of [F,P]: 0.00000007601560 Gap [au]: 0.01066183 RMS of alpha difference density: 0.00000169015211 RMS of beta difference density: 0.00000073819937 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 44 IS -3008.9345080143853011 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 16.037 Wall time [min]: 4.239 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947205289581 1.0000*PW91C [au]: -3.688387679374 Exchange-correlation energy [au]: -150.635592968955 CPU time [min]: 16.358 Wall time [min]: 4.331 Coulomb energy + HF exchange [au]: 1820.421348269614 DIIS is running in this iteration step. RMS of [F,P]: 0.00000003517854 Gap [au]: 0.01066143 RMS of alpha difference density: 0.00000029035052 RMS of beta difference density: 0.00000024205502 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 45 IS -3008.9345080145349129 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 16.367 Wall time [min]: 4.331 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947202797896 1.0000*PW91C [au]: -3.688387724873 Exchange-correlation energy [au]: -150.635590522769 CPU time [min]: 16.745 Wall time [min]: 4.427 Coulomb energy + HF exchange [au]: 1820.421315616128 DIIS is running in this iteration step. RMS of [F,P]: 0.00000001488670 Gap [au]: 0.01066142 RMS of alpha difference density: 0.00000015285460 RMS of beta difference density: 0.00000013505443 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 46 IS -3008.9345080145453721 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 16.757 Wall time [min]: 4.428 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947205330380 1.0000*PW91C [au]: -3.688387718147 Exchange-correlation energy [au]: -150.635593048527 CPU time [min]: 17.176 Wall time [min]: 4.527 Coulomb energy + HF exchange [au]: 1820.421357961664 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000559323 Gap [au]: 0.01066142 RMS of alpha difference density: 0.00000010100825 RMS of beta difference density: 0.00000005210107 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 47 IS -3008.9345080145508291 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 17.188 Wall time [min]: 4.528 Calculating the exchange-correlation matrix... 1.0000*B88 [au]: -146.947204843489 1.0000*PW91C [au]: -3.688387731871 Exchange-correlation energy [au]: -150.635592575360 CPU time [min]: 17.647 Wall time [min]: 4.630 Coulomb energy + HF exchange [au]: 1820.421352569392 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000390744 Gap [au]: 0.01066144 RMS of alpha difference density: 0.00000005432296 RMS of beta difference density: 0.00000002136334 ALPHA OCC: 45 BETA OCC: 38 ***KOHN-SHAM ENERGY IN STEP 48 IS -3008.9345080145503744 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 45 FINAL BETA OCC: 38 ***FINAL KOHN-SHAM ENERGY: -3008.9345080145503744 [AU] Expectation value of S^2: 15.9575 Average multiplicity: 8.0517 Orbital energies [au]: Irrep Alpha Beta 1 A -214.324200 -214.323257 2 A -195.537997 -195.537896 3 A -195.526573 -195.526265 4 A -24.067008 -24.012994 5 A -21.616930 -21.620669 6 A -21.610453 -21.597082 7 A -20.435661 -20.395939 8 A -20.434571 -20.392829 9 A -20.434333 -20.391530 10 A -18.208507 -18.210165 11 A -18.204758 -18.207195 12 A -18.197359 -18.195919 13 A -18.194890 -18.186281 14 A -18.191708 -18.182754 15 A -18.188224 -18.180448 16 A -9.749715 -9.749122 17 A -9.748930 -9.748386 18 A -2.576711 -2.428422 19 A -2.308339 -2.299340 20 A -2.259027 -2.238448 21 A -1.570610 -1.428784 22 A -1.568922 -1.420664 23 A -1.566903 -1.419189 24 A -1.425768 -1.416686 25 A -1.382549 -1.375804 26 A -1.373891 -1.364618 27 A -1.354903 -1.323008 28 A -1.344583 -1.314458 29 A -1.273431 -1.267419 30 A -0.509637 -0.507403 31 A -0.225717 -0.217316 32 A -0.145860 -0.137425 33 A -0.120956 -0.111912 34 A -0.104178 -0.095270 35 A -0.062237 -0.044860 36 A -0.046939 -0.033579 37 A -0.043843 -0.016770 38 A -0.024700 -0.002945 39 A -0.015467 0.036153 40 A -0.014419 0.040450 41 A -0.013522 0.050930 42 A -0.004357 0.074303 43 A -0.002753 0.075721 44 A 0.012120 0.080886 45 A 0.020348 0.083414 46 A 0.031010 0.084654 47 A 0.049349 0.085220 48 A 0.055066 0.087223 49 A 0.065351 0.090847 50 A 0.067291 0.092159 51 A 0.074609 0.095867 52 A 0.074671 0.098653 53 A 0.075995 0.100490 54 A 0.079643 0.104112 55 A 0.081217 0.104777 56 A 0.086394 0.108919 57 A 0.086768 0.110333 58 A 0.092012 0.110856 59 A 0.096328 0.114219 60 A 0.098674 0.118538 61 A 0.101467 0.126153 62 A 0.103462 0.127744 63 A 0.106415 0.130819 64 A 0.109794 0.134991 65 A 0.110072 0.136085 66 A 0.127263 0.142048 67 A 0.127774 0.147359 68 A 0.132013 0.152784 69 A 0.138588 0.153447 70 A 0.139295 0.158353 71 A 0.139299 0.158655 72 A 0.145692 0.160437 73 A 0.148164 0.161841 74 A 0.153431 0.162778 75 A 0.154634 0.169998 76 A 0.160346 0.175411 77 A 0.162620 0.176242 78 A 0.164394 0.180698 79 A 0.166897 0.184097 80 A 0.167982 0.186003 81 A 0.171181 0.190086 82 A 0.172568 0.198119 83 A 0.181466 0.199281 84 A 0.184922 0.208973 85 A 0.196757 0.215718 86 A 0.198478 0.222957 87 A 0.201835 0.228271 88 A 0.222082 0.236395 89 A 0.222955 0.240422 90 A 0.226671 0.244377 91 A 0.238023 0.246292 92 A 0.248062 0.256230 93 A 0.258902 0.276824 94 A 0.259419 0.280772 95 A 0.272428 0.290810 96 A 0.287908 0.299834 97 A 0.289947 0.304916 98 A 0.297609 0.317594 99 A 0.298951 0.317837 100 A 0.313416 0.335500 101 A 0.319597 0.337109 102 A 0.319846 0.341005 103 A 0.327748 0.348665 104 A 0.332203 0.356029 105 A 0.336483 0.362526 106 A 0.342489 0.366673 107 A 0.345497 0.369699 108 A 0.345694 0.380669 109 A 0.349372 0.387050 110 A 0.360138 0.393595 111 A 0.360770 0.395759 112 A 0.361041 0.401010 113 A 0.367992 0.407358 114 A 0.388734 0.422395 115 A 0.398083 0.424710 116 A 0.423215 0.458391 117 A 0.428412 0.467067 118 A 0.439195 0.468795 119 A 0.501474 0.516394 120 A 0.506887 0.529660 121 A 0.508324 0.534545 122 A 0.528513 0.555245 123 A 0.557149 0.569605 124 A 0.567169 0.575121 125 A 0.572896 0.598694 126 A 0.573680 0.600955 127 A 0.593361 0.626653 128 A 0.624555 0.640036 129 A 0.631124 0.646243 130 A 0.632823 0.665726 131 A 0.638172 0.667938 132 A 0.644926 0.671935 133 A 0.658834 0.681037 134 A 0.662219 0.686994 135 A 0.668920 0.692083 136 A 0.680702 0.706391 137 A 0.687067 0.709107 138 A 0.703292 0.730991 139 A 0.721502 0.742646 140 A 0.722553 0.754038 141 A 0.729181 0.758063 142 A 0.734491 0.761599 143 A 0.756109 0.784236 144 A 0.776294 0.809623 145 A 0.783323 0.816029 146 A 0.789666 0.818252 147 A 0.800499 0.850342 148 A 0.802146 0.853697 149 A 0.817191 0.854892 150 A 0.837089 0.865575 151 A 0.839538 0.873421 152 A 0.847373 0.907584 153 A 0.875484 0.913444 154 A 0.888611 0.925304 155 A 0.898055 0.930123 156 A 0.906063 0.954642 157 A 0.925635 0.981306 158 A 1.000248 1.031384 159 A 1.008310 1.043785 160 A 1.098094 1.114503 161 A 1.148950 1.162960 162 A 1.157212 1.188834 163 A 1.183614 1.205683 164 A 1.186268 1.219962 165 A 1.202847 1.221747 166 A 1.240304 1.266034 167 A 1.258517 1.268134 168 A 1.324512 1.369620 169 A 1.326820 1.381582 170 A 1.347973 1.393822 171 A 1.384134 1.399443 172 A 1.410526 1.473949 173 A 1.450296 1.479738 174 A 1.491816 1.505698 175 A 1.513315 1.524437 176 A 1.523734 1.565068 177 A 1.571691 1.597611 178 A 1.596061 1.637307 179 A 1.639361 1.677752 180 A 1.645748 1.679645 181 A 1.667557 1.703053 182 A 1.689437 1.718362 183 A 1.691865 1.725250 184 A 1.742815 1.775991 185 A 1.744596 1.790984 186 A 1.775345 1.796018 187 A 1.837614 1.869251 188 A 1.870589 1.895157 189 A 1.903286 1.914777 190 A 1.908157 1.946731 191 A 1.939039 1.961443 192 A 1.939591 1.978718 193 A 1.989904 2.006130 194 A 2.022046 2.038290 195 A 2.022530 2.043037 196 A 2.094123 2.100251 197 A 2.101623 2.129808 198 A 2.148171 2.174939 199 A 2.193631 2.212714 200 A 2.209502 2.230343 201 A 2.223400 2.287673 202 A 2.306768 2.327540 203 A 2.328475 2.351760 204 A 2.369698 2.391799 205 A 2.369855 2.399140 206 A 2.385671 2.420272 207 A 2.515849 2.557055 208 A 2.533364 2.594726 209 A 2.535976 2.653967 210 A 2.540622 2.664849 211 A 2.632617 2.669720 212 A 2.641738 2.721489 213 A 2.660747 2.731129 214 A 2.661531 2.768756 215 A 2.694571 2.789407 216 A 2.720385 2.812705 217 A 2.813670 2.891164 218 A 2.964346 2.975361 219 A 3.016936 3.030505 220 A 3.016947 3.044365 221 A 3.185997 3.208603 222 A 3.302429 3.358705 223 A 5.193741 5.212460 Calculating reference energy with Kohn-Sham orbitals... Reference energy: -3004.2782310567408786 [AU] CPU time [min]: 17.851 Wall time [min]: 4.732 ************************ 2018-01-03 11:15:31 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed Jan 3 11:15:32 CST 2018 memory = 61440 Mb 8053063680 8 byte word mrccboot = T scftype = uhf localcc = off core = froz ovirt = off ccprog = ccsd 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 = F Allocated memory: 61440 Mb onbasis= 223 UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 223 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 223 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 223 1 integral transformation ======================================== Wed Jan 3 11:36:41 CST 2018 ovirt terminated normally ************************ 2018-01-03 11:36:43 ************************* Executing uccsd... Allocation of 60.0 Gbytes of memory... UHF reference wavefunction. Canonical CCSD(T) calculation. Number of correlated alpha electrons: 16 Number of correlated beta electrons: 9 Number of virtual alpha orbitals: 178 Number of virtual beta orbitals: 185 Reference energy [au]: -3004.278231056741 MP2 correlation energy [au]: -4.009641773074 Total MP2 energy [au]: -3008.287872829815 Starting CCSD iterations... Residual norm Correlation energy [au] ------------------------------------------------------------- Iteration 1 29.943662849002 -0.590973840083 Iteration 2 34335.574972097522 -0.901153290379 Iteration 3 32211.133357218780 -0.819196938944 Iteration 4 6883.399947697741 -1.913356763894 Iteration 5 7081.322099983227 -2.582366312342 Iteration 6 2356.639117442770 -2.653708864198 Iteration 7 2318.449419352875 -2.509913332602 Iteration 8 2251.030053414594 -2.856890488402 Iteration 9 1757.901039610337 -2.707232298810 Iteration 10 1742.796451191395 -2.684801821887 Iteration 11 1693.908910420781 -2.501748320826 Iteration 12 1371.511655688422 -2.501669310372 Iteration 13 1372.058901615721 -2.792826564910 Iteration 14 1105.027956889964 -3.149895887833 Iteration 15 1087.625752925590 -3.066376191462 Iteration 16 1062.946456548515 -2.916043826218 Iteration 17 963.472522313376 -2.944724273248 Iteration 18 965.760508611754 -2.664113170768 Iteration 19 703.474164232774 -2.659666241474 Iteration 20 703.728939446363 -2.646752934596 Iteration 21 680.003599599971 -2.689492410294 Iteration 22 645.479644407860 -2.790083379056 Iteration 23 625.278654295712 -2.790524635401 Iteration 24 624.494420324530 -2.847054173709 Iteration 25 609.195684487715 -2.796822179875 Iteration 26 566.664761497754 -2.734422092300 Iteration 27 559.779806041270 -2.648165533798 Iteration 28 555.078965511155 -2.647626866150 Iteration 29 550.769540456317 -2.616656660926 Iteration 30 550.835659391370 -2.666243752235 Iteration 31 532.835501442351 -2.665961721049 Iteration 32 533.173719808397 -2.726915620369 Iteration 33 521.671594245630 -2.789415046742 Iteration 34 485.813028240935 -2.766452630873 Iteration 35 486.904360361363 -2.698093513676 Iteration 36 478.162687372632 -2.605942827751 Iteration 37 463.561576186787 -2.755752171714 Iteration 38 467.648846658102 -2.774145308405 Iteration 39 466.705999813168 -2.655915341074 Iteration 40 437.240706219799 -2.655477425641 Iteration 41 429.384901875738 -2.643388766007 Iteration 42 427.398463306659 -2.661912883738 Iteration 43 422.481155287224 -2.622728917106 Iteration 44 422.204097540921 -2.615582892268 Iteration 45 421.173539228792 -2.541763424591 Iteration 46 407.160387958085 -2.595013532868 Iteration 47 398.851286126254 -2.599733626987 Iteration 48 399.076057033987 -2.669772372173 Iteration 49 393.749203379928 -2.630934921965 Iteration 50 370.179490980032 -2.653000071640 Iteration 51 370.206457188447 -2.895835323810 Iteration 52 386.854198940349 -3.115473827181 Iteration 53 385.449847979558 -3.026991164457 Iteration 54 395.869522386120 -3.499830224402 Iteration 55 660.929140007433 -3.175559720673 Iteration 56 675.854526016827 -3.044551092784 Iteration 57 690.226899030577 -3.119750113597 Iteration 58 686.145647865336 -3.176266198693 Iteration 59 753.344655562125 -3.178891634480 Iteration 60 751.741943252899 -2.849999108199 Iteration 61 617.211874845130 -2.344018138363 Iteration 62 867.563231072327 -2.285150708936 Iteration 63 859.622788059974 -2.306600574133 Iteration 64 702.587368619315 -2.349203177969 Iteration 65 700.416971789406 -2.307694232962 Iteration 66 692.774108794965 -2.130516373458 Iteration 67 571.423977897314 -2.264526558752 Iteration 68 573.673736725560 -2.081535309865 Iteration 69 776.692856711371 -2.063587101129 Iteration 70 808.270599482472 -2.079921568135 Iteration 71 803.793784882923 -2.068262849079 Iteration 72 809.279733988543 -2.080629770280 Iteration 73 804.583633297061 -2.066681146323 Iteration 74 809.882908172302 -2.082852631540 Iteration 75 803.708672580079 -2.063893840258 Iteration 76 810.917675533674 -2.086167957567 Iteration 77 802.407749620849 -2.059998853978 Iteration 78 812.354049076970 -2.090755881681 Iteration 79 800.593356608040 -2.054623433674 Iteration 80 814.312300669775 -2.097080101629 Iteration 81 798.058445594065 -2.047226465383 Iteration 82 816.959415764729 -2.105776630479 Iteration 83 794.507433723454 -2.037085971686 Iteration 84 820.497515330020 -2.117679947426 Iteration 85 789.523440485859 -2.023279913759 Iteration 86 825.142479009935 -2.133828637872 Iteration 87 782.529479821054 -2.004722857763 Iteration 88 831.062826199485 -2.155374814005 Iteration 89 772.765971628998 -1.980361545544 Iteration 90 838.239084358372 -2.183256851640 Iteration 91 759.345651109589 -1.949706059443 Iteration 92 846.207828978734 -2.217443244545 Iteration 93 741.514851843472 -1.913830323152 Iteration 94 853.760760101978 -2.652206367619 Iteration 95 549.738542329261 -2.260877087797 Iteration 96 923.692981131831 -2.323270936746 Iteration 97 750.707099285134 -2.334713362648 Iteration 98 878.032144730664 -2.307731050974 Iteration 99 819.854773859697 -2.327944464423 Iteration100 856.066339136527 -2.306109018439 Iteration101 837.495437358506 -2.317305386344 Iteration102 849.150214363865 -2.308158081855 Iteration103 842.565016189187 -2.312784841335 Iteration104 847.235228539427 -2.309603402323 Iteration105 844.305835606649 -2.311322163201 Iteration106 846.547345139446 -2.310257950109 Iteration107 845.055134147693 -2.310910737520 Iteration108 846.216790670129 -2.310529961369 Iteration109 845.434066406679 -2.310805513667 Iteration110 846.035070423099 -2.310648210605 Iteration111 845.630601400314 -2.310775999062 Iteration112 845.933838577966 -2.310700846203 Iteration113 845.728868835110 -2.310761459402 Iteration114 845.878157445696 -2.310721540438 Iteration115 845.775198001763 -2.310748694474 Iteration116 845.847256859891 -2.310725643192 Iteration117 845.795269635250 -2.310735964678 Iteration118 845.829371572627 -2.310721561447 Iteration119 845.802638272697 -2.310723811772 Iteration120 845.818324587842 -2.310714152276 Iteration121 845.804171996943 -2.310712898895 Iteration122 845.811026583673 -2.310706066900 Iteration123 845.803245959818 -2.310703579933 Iteration124 845.805937589289 -2.310698583475 Iteration125 845.801466370396 -2.310695913798 Fatal error in exec uccsd. Program will stop. ************************ 2018-01-03 14:27:30 ************************* Error at the termination of mrcc. **********************************************************************