nohup: ignoring input ********************************************************************** 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 ************************ 2020-03-05 22:00:33 ************************* Executing minp... Reading input from MINP... Input file: basis=atomtype He: cc-pvdz H: cc-pvdz O: cc-pvdz C: cc-pvdz N: cc-pvdz F: cc-pbdz S: cc-pvtz P: cc-pvtz Cl: cc-pvtz Cr: cc-pvtz Mn: cc-pvtz Fe: cc-pvtz Co: cc-pvtz calc=ccsdt ovirt=off rest=2 cialg=direct2 core=frozen scftype=rohf rohftype=semicanonical #qscf=aughessg scfmaxit=1000 ccmaxit=1000 optmaxit=1000 #scflshift=0.25 dens=0 #tprint=0.1 mem=96GB usedist=1 verbosity=3 mult=4 charge=3 geom=xyz 9 -2.1260153840766992e+02 frame 4 xyz file generated by TeraChem Fe 0.0000032655 -0.0000004137 -0.0000149810 He 0.0000049741 1.7000000384 0.0000030545 He 1.7000041662 0.0000007413 0.0000062586 He 0.0000065243 -1.6999999474 0.0000006779 He -1.6999958197 -0.0000005554 -0.0000037103 He -0.0000132364 0.0000000374 1.7000011016 O -0.0007576753 0.0000355887 -1.9856507277 H -0.8441409926 0.0302155692 -2.6136452288 H 0.8425898991 -0.0296805330 -2.6137657830 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=atomtype 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=ccsdt ccmaxit=1000 ccsdalg=disk ccprog=mrcc cctol=6 charge=3 cialg=direct2 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=off 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=96gb molden=on mulmet=0 mult=4 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=1000 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=2 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=1000 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=1000 scftype=rohf 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 ************************ 2020-03-05 22:00:34 ************************* Executing integ... Allocation of 96.0 Gbytes of memory... Number of atoms: 9 Charge: 3 Number of electrons: 43 Number of core electrons: 20 Spin multiplicity: 4 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Fe 0.00000617 -0.00000078 -0.00002831 55.934939 26 2 He 0.00000940 3.21253449 0.00000577 4.002603 2 3 He 3.21254229 0.00000140 0.00001183 4.002603 2 4 He 0.00001233 -3.21253431 0.00000128 4.002603 2 5 He -3.21252651 -0.00000105 -0.00000701 4.002603 2 6 He -0.00002501 0.00000007 3.21253650 4.002603 2 7 O -0.00143180 0.00006725 -3.75233606 15.994915 8 8 H -1.59519529 0.05709915 -4.93907367 1.007825 1 9 H 1.59226415 -0.05608808 -4.93930149 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 0.353368221461 0.165572168614 0.163270242510 Point group: C1 Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 Fe 0.60786762 -0.00001093 -0.00000175 2 He 0.60777489 0.11399510 -3.21051346 3 He 0.60931440 -3.21052297 -0.11401325 4 He 0.60802401 -0.11402625 3.21050790 5 He 0.60648226 3.21049778 0.11400771 6 He 3.82043210 0.00143054 -0.00007830 7 O -3.14444040 -0.00021867 0.00007100 8 H -4.33187800 1.59404374 -0.00033571 9 H -4.33070568 -1.59542450 -0.00033915 Nuclear repulsion energy [au]: 181.430672384931 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 20 Spherical harmonic GTOs are used. 1 Fe cc-pvtz [ 20s 16p 8d 2f 1g | 7s 6p 4d 2f 1g ] 2 He cc-pvdz [ 4s 1p | 2s 1p ] 3 He cc-pvdz [ 4s 1p | 2s 1p ] 4 He cc-pvdz [ 4s 1p | 2s 1p ] 5 He cc-pvdz [ 4s 1p | 2s 1p ] 6 He cc-pvdz [ 4s 1p | 2s 1p ] 7 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 8 H cc-pvdz [ 4s 1p | 2s 1p ] 9 H cc-pvdz [ 4s 1p | 2s 1p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1Fe1s 1Fe2s 1Fe3s 1Fe4s 1Fe5s 1Fe6s 1Fe7s 1Fe1pz 1Fe1py 1Fe1px 1 1Fe2pz 1Fe2py 1Fe2px 1Fe3pz 1Fe3py 1Fe3px 1Fe4pz 1Fe4py 1Fe4px 1Fe5pz 2 1Fe5py 1Fe5px 1Fe6pz 1Fe6py 1Fe6px 1Fe1d-2 1Fe1d-1 1Fe1d0 1Fe1d+1 1Fe1d+2 3 1Fe2d-2 1Fe2d-1 1Fe2d0 1Fe2d+1 1Fe2d+2 1Fe3d-2 1Fe3d-1 1Fe3d0 1Fe3d+1 1Fe3d+2 4 1Fe4d-2 1Fe4d-1 1Fe4d0 1Fe4d+1 1Fe4d+2 1Fe1f-3 1Fe1f-2 1Fe1f-1 1Fe1f0 1Fe1f+1 5 1Fe1f+2 1Fe1f+3 1Fe2f-3 1Fe2f-2 1Fe2f-1 1Fe2f0 1Fe2f+1 1Fe2f+2 1Fe2f+3 1Fe1g-4 6 1Fe1g-3 1Fe1g-2 1Fe1g-1 1Fe1g0 1Fe1g+1 1Fe1g+2 1Fe1g+3 1Fe1g+4 2He1s 2He2s 7 2He1pz 2He1py 2He1px 3He1s 3He2s 3He1pz 3He1py 3He1px 4He1s 4He2s 8 4He1pz 4He1py 4He1px 5He1s 5He2s 5He1pz 5He1py 5He1px 6He1s 6He2s 9 6He1pz 6He1py 6He1px 7O1s 7O2s 7O3s 7O1pz 7O1py 7O1px 7O2pz 10 7O2py 7O2px 7O1d-2 7O1d-1 7O1d0 7O1d+1 7O1d+2 8H1s 8H2s 8H1pz 11 8H1py 8H1px 9H1s 9H2s 9H1pz 9H1py 9H1px Maximum number of basis functions per shell: 20 Total number of basis functions: 117 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.372 Character table for point group C1: E A 1 Number of basis functions per irrep: A 117 Calculation of overlap integrals... CPU time [min]: 0.010 Wall time [min]: 0.377 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.178051E-03 CPU time [min]: 0.052 Wall time [min]: 0.380 Calculation of kinetic energy integrals... CPU time [min]: 0.058 Wall time [min]: 0.380 Calculation of nuclear attraction integrals... CPU time [min]: 0.059 Wall time [min]: 0.380 Calculation of prescreening integrals... CPU time [min]: 0.172 Wall time [min]: 0.387 Calculation of two-electron integrals... 2% done. 13% done. 26% done. 40% done. 58% done. 70% done. 84% done. 100% done. CPU time [min]: 2.233 Wall time [min]: 0.564 ************************ 2020-03-05 22:01:08 ************************* 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:1000 @scfsetup: restricted open shell hf calc semicanonical orbitals @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration:1000 @scfsetup: diis runs in every iteration Allocation of 96.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.151 Wall time [min]: 0.014 Gap [au]: 0.00000000 RMS of total difference density: 0.07315319355350 RMS of open-shell difference density: 0.01223256265146 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 1 IS -1350.0554008345498005 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.228 Wall time [min]: 0.024 DIIS is running in this iteration step. RMS of [F,P]: 0.01289601060720 Gap [au]: 0.20041879 RMS of total difference density: 0.03849649362998 RMS of open-shell difference density: 0.01191566252784 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 2 IS -1350.8007978284613273 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.329 Wall time [min]: 0.034 DIIS is running in this iteration step. RMS of [F,P]: 0.01099870366850 Gap [au]: 0.13443195 RMS of total difference density: 0.01593575732090 RMS of open-shell difference density: 0.00407017665003 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 3 IS -1350.9108633973137330 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.446 Wall time [min]: 0.044 DIIS is running in this iteration step. RMS of [F,P]: 0.00375791828516 Gap [au]: 0.22515670 RMS of total difference density: 0.01186615571800 RMS of open-shell difference density: 0.01170063114878 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 4 IS -1351.0040065985367619 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.548 Wall time [min]: 0.054 DIIS is running in this iteration step. RMS of [F,P]: 0.00960934321286 Gap [au]: 0.22414937 RMS of total difference density: 0.01213238583167 RMS of open-shell difference density: 0.01215030133955 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 5 IS -1350.9624626748907303 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.652 Wall time [min]: 0.062 DIIS is running in this iteration step. RMS of [F,P]: 0.00211749398594 Gap [au]: 0.22433803 RMS of total difference density: 0.01216260212484 RMS of open-shell difference density: 0.01153779902289 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 6 IS -1350.9507228715249312 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.750 Wall time [min]: 0.070 DIIS is running in this iteration step. RMS of [F,P]: 0.00282630455760 Gap [au]: 0.23436459 RMS of total difference density: 0.00148162541329 RMS of open-shell difference density: 0.00107467364315 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 7 IS -1351.0153339410858280 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.846 Wall time [min]: 0.078 DIIS is running in this iteration step. RMS of [F,P]: 0.00296827260140 Gap [au]: 0.23803823 RMS of total difference density: 0.00071278693365 RMS of open-shell difference density: 0.00059623374134 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 8 IS -1351.0187481272346304 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.983 Wall time [min]: 0.089 DIIS is running in this iteration step. RMS of [F,P]: 0.00296234730121 Gap [au]: 0.23897030 RMS of total difference density: 0.00020599714240 RMS of open-shell difference density: 0.00014592220479 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 9 IS -1351.0201940013876083 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.093 Wall time [min]: 0.100 DIIS is running in this iteration step. RMS of [F,P]: 0.00295333239730 Gap [au]: 0.23866255 RMS of total difference density: 0.01173272484524 RMS of open-shell difference density: 0.01166451803311 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 10 IS -1351.0196974486659656 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.179 Wall time [min]: 0.108 DIIS is running in this iteration step. RMS of [F,P]: 0.00985751977159 Gap [au]: 0.23815621 RMS of total difference density: 0.00133373119257 RMS of open-shell difference density: 0.00075980658163 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 11 IS -1350.9559149399440230 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 1.264 Wall time [min]: 0.116 DIIS is running in this iteration step. RMS of [F,P]: 0.01020755079994 Gap [au]: 0.23738075 RMS of total difference density: 0.00399912479523 RMS of open-shell difference density: 0.00398176387334 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 12 IS -1350.9473022934234905 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 1.432 Wall time [min]: 0.129 DIIS is running in this iteration step. RMS of [F,P]: 0.00987530070803 Gap [au]: 0.23729925 RMS of total difference density: 0.00546035559633 RMS of open-shell difference density: 0.00542882083307 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 13 IS -1350.9511174803369613 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 1.503 Wall time [min]: 0.138 DIIS is running in this iteration step. RMS of [F,P]: 0.00889607798997 Gap [au]: 0.23685831 RMS of total difference density: 0.00992823264577 RMS of open-shell difference density: 0.00991108084000 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 14 IS -1350.9630749545060553 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 1.592 Wall time [min]: 0.147 DIIS is running in this iteration step. RMS of [F,P]: 0.01003591302873 Gap [au]: 0.23412851 RMS of total difference density: 0.00225866473192 RMS of open-shell difference density: 0.00221593591198 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 15 IS -1350.9407557952188199 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.715 Wall time [min]: 0.156 DIIS is running in this iteration step. RMS of [F,P]: 0.00958404703367 Gap [au]: 0.23653679 RMS of total difference density: 0.00332252512774 RMS of open-shell difference density: 0.00328236147406 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 16 IS -1350.9510879067804581 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.815 Wall time [min]: 0.165 DIIS is running in this iteration step. RMS of [F,P]: 0.01026561931478 Gap [au]: 0.23676725 RMS of total difference density: 0.00247936211773 RMS of open-shell difference density: 0.00249359802852 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 17 IS -1350.9442542329788921 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 1.989 Wall time [min]: 0.179 DIIS is running in this iteration step. RMS of [F,P]: 0.01058791183543 Gap [au]: 0.23681307 RMS of total difference density: 0.00200153412081 RMS of open-shell difference density: 0.00199871448949 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 18 IS -1350.9372377814950141 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 2.077 Wall time [min]: 0.188 DIIS is running in this iteration step. RMS of [F,P]: 0.01050541765713 Gap [au]: 0.23658699 RMS of total difference density: 0.00234736317414 RMS of open-shell difference density: 0.00233874474681 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 19 IS -1350.9387167452180165 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 2.166 Wall time [min]: 0.196 DIIS is running in this iteration step. RMS of [F,P]: 0.01073798055265 Gap [au]: 0.23738877 RMS of total difference density: 0.00219774379203 RMS of open-shell difference density: 0.00220009940670 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 20 IS -1350.9331962185265184 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 2.266 Wall time [min]: 0.205 DIIS is running in this iteration step. RMS of [F,P]: 0.01062991148023 Gap [au]: 0.23665299 RMS of total difference density: 0.00220821427087 RMS of open-shell difference density: 0.00218918555714 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 21 IS -1350.9356552823628590 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 2.355 Wall time [min]: 0.214 DIIS is running in this iteration step. RMS of [F,P]: 0.01082372737101 Gap [au]: 0.23726543 RMS of total difference density: 0.00241084809827 RMS of open-shell difference density: 0.00240589355811 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 22 IS -1350.9304455122933177 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 2.454 Wall time [min]: 0.222 DIIS is running in this iteration step. RMS of [F,P]: 0.01064450723681 Gap [au]: 0.23656480 RMS of total difference density: 0.00218850923070 RMS of open-shell difference density: 0.00216388635485 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 23 IS -1350.9351748825645245 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 2.571 Wall time [min]: 0.231 DIIS is running in this iteration step. RMS of [F,P]: 0.01081575134334 Gap [au]: 0.23719325 RMS of total difference density: 0.00253068798018 RMS of open-shell difference density: 0.00251900501020 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 24 IS -1350.9299721620034234 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 2.720 Wall time [min]: 0.246 DIIS is running in this iteration step. RMS of [F,P]: 0.01061234950579 Gap [au]: 0.23654260 RMS of total difference density: 0.00216963983940 RMS of open-shell difference density: 0.00213086258554 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 25 IS -1350.9358247230525194 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 2.922 Wall time [min]: 0.267 DIIS is running in this iteration step. RMS of [F,P]: 0.01073697237711 Gap [au]: 0.23712808 RMS of total difference density: 0.00264542162901 RMS of open-shell difference density: 0.00262550473830 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 26 IS -1350.9307354712134384 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 3.009 Wall time [min]: 0.275 DIIS is running in this iteration step. RMS of [F,P]: 0.01054996474006 Gap [au]: 0.23654735 RMS of total difference density: 0.00201163100483 RMS of open-shell difference density: 0.00193553950582 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 27 IS -1350.9371521866869443 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 3.085 Wall time [min]: 0.283 DIIS is running in this iteration step. RMS of [F,P]: 0.01050212343192 Gap [au]: 0.23690954 RMS of total difference density: 0.00271702983132 RMS of open-shell difference density: 0.00268024175065 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 28 IS -1350.9338917919276355 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 3.198 Wall time [min]: 0.292 DIIS is running in this iteration step. RMS of [F,P]: 0.01042044525901 Gap [au]: 0.23655986 RMS of total difference density: 0.00154794518862 RMS of open-shell difference density: 0.00136760494821 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 29 IS -1350.9398966023529738 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 3.337 Wall time [min]: 0.304 DIIS is running in this iteration step. RMS of [F,P]: 0.00979586078101 Gap [au]: 0.23667640 RMS of total difference density: 0.00223038268634 RMS of open-shell difference density: 0.00215331268144 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 30 IS -1350.9462959402756042 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 3.414 Wall time [min]: 0.313 DIIS is running in this iteration step. RMS of [F,P]: 0.01007204360561 Gap [au]: 0.23622727 RMS of total difference density: 0.00192491132842 RMS of open-shell difference density: 0.00182209904632 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 31 IS -1350.9473015768398909 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 3.516 Wall time [min]: 0.322 DIIS is running in this iteration step. RMS of [F,P]: 0.00934863906357 Gap [au]: 0.23609595 RMS of total difference density: 0.00045122844801 RMS of open-shell difference density: 0.00040541774744 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 32 IS -1350.9567657849920579 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 3.613 Wall time [min]: 0.331 DIIS is running in this iteration step. RMS of [F,P]: 0.00935415223769 Gap [au]: 0.23722929 RMS of total difference density: 0.00063494053083 RMS of open-shell difference density: 0.00056514724105 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 33 IS -1350.9574031307408859 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 3.733 Wall time [min]: 0.342 DIIS is running in this iteration step. RMS of [F,P]: 0.00920028805095 Gap [au]: 0.23747305 RMS of total difference density: 0.00261793678751 RMS of open-shell difference density: 0.00255164254244 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 34 IS -1350.9580389538962208 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 3.827 Wall time [min]: 0.351 DIIS is running in this iteration step. RMS of [F,P]: 0.00957920996169 Gap [au]: 0.23750809 RMS of total difference density: 0.00259547050915 RMS of open-shell difference density: 0.00236236939033 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 35 IS -1350.9540447749525356 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 3.927 Wall time [min]: 0.360 DIIS is running in this iteration step. RMS of [F,P]: 0.00982986931709 Gap [au]: 0.23848971 RMS of total difference density: 0.00093924134959 RMS of open-shell difference density: 0.00093523874576 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 36 IS -1350.9551958423719498 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 4.010 Wall time [min]: 0.368 DIIS is running in this iteration step. RMS of [F,P]: 0.00982222142088 Gap [au]: 0.23848845 RMS of total difference density: 0.00035543368454 RMS of open-shell difference density: 0.00032524016387 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 37 IS -1350.9547064476539617 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 4.115 Wall time [min]: 0.377 DIIS is running in this iteration step. RMS of [F,P]: 0.00983948810058 Gap [au]: 0.23858953 RMS of total difference density: 0.00036049356606 RMS of open-shell difference density: 0.00033685429664 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 38 IS -1350.9549822736930764 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 4.225 Wall time [min]: 0.385 DIIS is running in this iteration step. RMS of [F,P]: 0.00983208516448 Gap [au]: 0.23839324 RMS of total difference density: 0.00039807900540 RMS of open-shell difference density: 0.00039662719736 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 39 IS -1350.9544847809468138 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 4.327 Wall time [min]: 0.394 DIIS is running in this iteration step. RMS of [F,P]: 0.00982715260456 Gap [au]: 0.23837318 RMS of total difference density: 0.00043990217397 RMS of open-shell difference density: 0.00042749340626 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 40 IS -1350.9544043837929621 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 4.421 Wall time [min]: 0.402 DIIS is running in this iteration step. RMS of [F,P]: 0.00980428534095 Gap [au]: 0.23826134 RMS of total difference density: 0.00037044867500 RMS of open-shell difference density: 0.00036587411292 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 41 IS -1350.9542402882052556 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 4.519 Wall time [min]: 0.411 DIIS is running in this iteration step. RMS of [F,P]: 0.00978277480287 Gap [au]: 0.23821570 RMS of total difference density: 0.00033064661483 RMS of open-shell difference density: 0.00032245473238 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 42 IS -1350.9542947068734975 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 4.619 Wall time [min]: 0.419 DIIS is running in this iteration step. RMS of [F,P]: 0.00975550732374 Gap [au]: 0.23815221 RMS of total difference density: 0.00025690721440 RMS of open-shell difference density: 0.00025206418458 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 43 IS -1350.9543506587303909 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 4.771 Wall time [min]: 0.432 DIIS is running in this iteration step. RMS of [F,P]: 0.00973276569373 Gap [au]: 0.23811409 RMS of total difference density: 0.00020945549770 RMS of open-shell difference density: 0.00020394483238 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 44 IS -1350.9544634395103913 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 4.854 Wall time [min]: 0.441 DIIS is running in this iteration step. RMS of [F,P]: 0.00971131388084 Gap [au]: 0.23807698 RMS of total difference density: 0.00015875388059 RMS of open-shell difference density: 0.00015492485554 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 45 IS -1350.9545596512400607 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 4.950 Wall time [min]: 0.450 DIIS is running in this iteration step. RMS of [F,P]: 0.00969446091160 Gap [au]: 0.23805129 RMS of total difference density: 0.00012406332923 RMS of open-shell difference density: 0.00012049784804 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 46 IS -1350.9546536868954263 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 5.047 Wall time [min]: 0.459 DIIS is running in this iteration step. RMS of [F,P]: 0.00968035480327 Gap [au]: 0.23802962 RMS of total difference density: 0.00009316840225 RMS of open-shell difference density: 0.00009056129840 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 47 IS -1350.9547280305789627 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 5.161 Wall time [min]: 0.469 DIIS is running in this iteration step. RMS of [F,P]: 0.00966956601835 Gap [au]: 0.23801389 RMS of total difference density: 0.00007117676253 RMS of open-shell difference density: 0.00006898830216 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 48 IS -1350.9547899612855417 [AU] ====================================================================== ITERATION STEP 49 CPU time [min]: 5.227 Wall time [min]: 0.477 DIIS is running in this iteration step. RMS of [F,P]: 0.00966103381502 Gap [au]: 0.23800144 RMS of total difference density: 0.00005317878369 RMS of open-shell difference density: 0.00005155708687 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 49 IS -1350.9548373883205841 [AU] ====================================================================== ITERATION STEP 50 CPU time [min]: 5.330 Wall time [min]: 0.486 DIIS is running in this iteration step. RMS of [F,P]: 0.00965459731179 Gap [au]: 0.23799227 RMS of total difference density: 0.00004009875350 RMS of open-shell difference density: 0.00003881185083 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 50 IS -1350.9548745907216016 [AU] ====================================================================== ITERATION STEP 51 CPU time [min]: 5.440 Wall time [min]: 0.496 DIIS is running in this iteration step. RMS of [F,P]: 0.00964965525704 Gap [au]: 0.23798522 RMS of total difference density: 0.00002986142463 RMS of open-shell difference density: 0.00002890551656 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 51 IS -1350.9549026474687707 [AU] ====================================================================== ITERATION STEP 52 CPU time [min]: 5.531 Wall time [min]: 0.504 DIIS is running in this iteration step. RMS of [F,P]: 0.00964595581700 Gap [au]: 0.23798001 RMS of total difference density: 0.00002234731073 RMS of open-shell difference density: 0.00002161171141 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 52 IS -1350.9549240584819927 [AU] ====================================================================== ITERATION STEP 53 CPU time [min]: 5.650 Wall time [min]: 0.514 DIIS is running in this iteration step. RMS of [F,P]: 0.00964316036695 Gap [au]: 0.23797607 RMS of total difference density: 0.00001660839335 RMS of open-shell difference density: 0.00001606212584 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 53 IS -1350.9549400765272367 [AU] ====================================================================== ITERATION STEP 54 CPU time [min]: 5.750 Wall time [min]: 0.522 DIIS is running in this iteration step. RMS of [F,P]: 0.00964107698831 Gap [au]: 0.23797315 RMS of total difference density: 0.00001237600012 RMS of open-shell difference density: 0.00001196266982 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 54 IS -1350.9549521333103712 [AU] ====================================================================== ITERATION STEP 55 CPU time [min]: 5.852 Wall time [min]: 0.531 DIIS is running in this iteration step. RMS of [F,P]: 0.00963951639994 Gap [au]: 0.23797097 RMS of total difference density: 0.00000918681366 RMS of open-shell difference density: 0.00000888006195 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 55 IS -1350.9549611144113896 [AU] ====================================================================== ITERATION STEP 56 CPU time [min]: 5.942 Wall time [min]: 0.540 DIIS is running in this iteration step. RMS of [F,P]: 0.00963835620652 Gap [au]: 0.23796934 RMS of total difference density: 0.00000682925581 RMS of open-shell difference density: 0.00000659930183 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 56 IS -1350.9549678262210364 [AU] ====================================================================== ITERATION STEP 57 CPU time [min]: 6.056 Wall time [min]: 0.549 DIIS is running in this iteration step. RMS of [F,P]: 0.00963749129731 Gap [au]: 0.23796814 RMS of total difference density: 0.00000506595198 RMS of open-shell difference density: 0.00000489538096 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 57 IS -1350.9549728142819731 [AU] ====================================================================== ITERATION STEP 58 CPU time [min]: 6.157 Wall time [min]: 0.557 DIIS is running in this iteration step. RMS of [F,P]: 0.00963684917848 Gap [au]: 0.23796724 RMS of total difference density: 0.00000376087525 RMS of open-shell difference density: 0.00000363365967 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 58 IS -1350.9549765278393352 [AU] ====================================================================== ITERATION STEP 59 CPU time [min]: 6.265 Wall time [min]: 0.565 DIIS is running in this iteration step. RMS of [F,P]: 0.00963637174280 Gap [au]: 0.23796658 RMS of total difference density: 0.00000278874765 RMS of open-shell difference density: 0.00000269441688 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 59 IS -1350.9549792842374245 [AU] ====================================================================== ITERATION STEP 60 CPU time [min]: 6.362 Wall time [min]: 0.573 DIIS is running in this iteration step. RMS of [F,P]: 0.00963601755797 Gap [au]: 0.23796608 RMS of total difference density: 0.00000206878670 RMS of open-shell difference density: 0.00000199863066 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 60 IS -1350.9549813321548299 [AU] ====================================================================== ITERATION STEP 61 CPU time [min]: 6.469 Wall time [min]: 0.581 DIIS is running in this iteration step. RMS of [F,P]: 0.00963575458951 Gap [au]: 0.23796572 RMS of total difference density: 0.00000153370886 RMS of open-shell difference density: 0.00000148169793 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 61 IS -1350.9549828512060685 [AU] ====================================================================== ITERATION STEP 62 CPU time [min]: 6.560 Wall time [min]: 0.589 DIIS is running in this iteration step. RMS of [F,P]: 0.00963555958836 Gap [au]: 0.23796544 RMS of total difference density: 0.00000113729168 RMS of open-shell difference density: 0.00000109867052 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 62 IS -1350.9549839785645418 [AU] ====================================================================== ITERATION STEP 63 CPU time [min]: 6.678 Wall time [min]: 0.598 DIIS is running in this iteration step. RMS of [F,P]: 0.00963541492202 Gap [au]: 0.23796524 RMS of total difference density: 0.00000084304070 RMS of open-shell difference density: 0.00000081440976 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 63 IS -1350.9549848144861244 [AU] ====================================================================== ITERATION STEP 64 CPU time [min]: 6.759 Wall time [min]: 0.606 DIIS is running in this iteration step. RMS of [F,P]: 0.00963530767106 Gap [au]: 0.23796509 RMS of total difference density: 0.00000062499679 RMS of open-shell difference density: 0.00000060375759 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 64 IS -1350.9549854344875257 [AU] ====================================================================== ITERATION STEP 65 CPU time [min]: 6.843 Wall time [min]: 0.613 DIIS is running in this iteration step. RMS of [F,P]: 0.00963522813890 Gap [au]: 0.23796498 RMS of total difference density: 0.00000046326169 RMS of open-shell difference density: 0.00000044751715 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 65 IS -1350.9549858941186358 [AU] ====================================================================== ITERATION STEP 66 CPU time [min]: 6.951 Wall time [min]: 0.620 DIIS is running in this iteration step. RMS of [F,P]: 0.00963516918371 Gap [au]: 0.23796490 RMS of total difference density: 0.00000034340278 RMS of open-shell difference density: 0.00000033172720 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 66 IS -1350.9549862349140312 [AU] ====================================================================== ITERATION STEP 67 CPU time [min]: 7.041 Wall time [min]: 0.628 DIIS is running in this iteration step. RMS of [F,P]: 0.00963512547576 Gap [au]: 0.23796484 RMS of total difference density: 0.00000025452744 RMS of open-shell difference density: 0.00000024587380 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 67 IS -1350.9549864875325511 [AU] ====================================================================== ITERATION STEP 68 CPU time [min]: 7.187 Wall time [min]: 0.640 DIIS is running in this iteration step. RMS of [F,P]: 0.00963509307846 Gap [au]: 0.23796479 RMS of total difference density: 0.00000018866177 RMS of open-shell difference density: 0.00000018224556 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 68 IS -1350.9549866748029672 [AU] ====================================================================== ITERATION STEP 69 CPU time [min]: 7.258 Wall time [min]: 0.647 DIIS is running in this iteration step. RMS of [F,P]: 0.00963506906303 Gap [au]: 0.23796476 RMS of total difference density: 0.00000013983163 RMS of open-shell difference density: 0.00000013507652 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 69 IS -1350.9549868136105033 [AU] ====================================================================== ITERATION STEP 70 CPU time [min]: 7.349 Wall time [min]: 0.655 DIIS is running in this iteration step. RMS of [F,P]: 0.00963505126289 Gap [au]: 0.23796474 RMS of total difference density: 0.00000010364342 RMS of open-shell difference density: 0.00000010011748 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 70 IS -1350.9549869165023210 [AU] ====================================================================== ITERATION STEP 71 CPU time [min]: 7.453 Wall time [min]: 0.664 DIIS is running in this iteration step. RMS of [F,P]: 0.00963503806900 Gap [au]: 0.23796472 RMS of total difference density: 0.00000007681602 RMS of open-shell difference density: 0.00000007420409 ALPHA OCC: 23 BETA OCC: 20 ***HARTREE-FOCK ENERGY IN STEP 71 IS -1350.9549869927645886 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 23 FINAL BETA OCC: 20 ***FINAL HARTREE-FOCK ENERGY: -1350.9549869927645886 [AU] ***SEMICANONICAL ROHF ENERGY: -1350.9549870492878654 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A -261.732136 -261.731371 2 A -32.361454 -32.297615 3 A -27.850951 -27.797399 4 A -27.847375 -27.768527 5 A -27.810520 -27.754055 6 A -21.879367 -21.848120 7 A -4.799891 -4.622824 8 A -3.444736 -3.225101 9 A -3.400562 -3.192999 10 A -3.378654 -3.161747 11 A -2.418113 -2.286017 12 A -1.710991 -1.679824 13 A -1.690528 -1.679683 14 A -1.663694 -1.644123 15 A -1.661582 -1.636574 16 A -1.640577 -1.629051 17 A -1.639315 -1.624878 18 A -1.631229 -1.592514 19 A -1.627316 -1.107854 20 A -1.276830 -1.097632 21 A -1.197407 -0.891071 22 A -1.156191 -0.558306 23 A -1.147950 -0.483517 24 A -0.577265 -0.443378 25 A -0.492148 -0.380132 26 A -0.435596 -0.371118 27 A -0.382468 -0.369224 28 A -0.382035 -0.361464 29 A -0.372961 -0.343799 30 A -0.348433 -0.322184 31 A -0.335537 -0.311794 32 A -0.314829 -0.303723 33 A -0.307990 -0.255248 34 A -0.305907 -0.244707 35 A -0.258861 -0.243505 36 A -0.251940 -0.239098 37 A -0.244239 -0.207854 38 A -0.155019 -0.147504 39 A -0.079855 -0.069141 40 A -0.058998 -0.055022 41 A 0.045551 0.057644 42 A 0.056833 0.061718 43 A 0.171320 0.189583 44 A 0.189364 0.211574 45 A 0.205679 0.219331 46 A 0.293808 0.421764 47 A 0.406984 0.423633 48 A 0.421380 0.436218 49 A 0.504583 0.582698 50 A 0.563073 0.626690 51 A 0.612972 0.637713 52 A 0.621926 0.667623 53 A 0.631956 0.745819 54 A 0.720556 0.797802 55 A 0.912107 0.951070 56 A 1.020090 1.052618 57 A 1.061632 1.067160 58 A 1.073850 1.081922 59 A 1.102427 1.109575 60 A 1.251163 1.263854 61 A 1.286772 1.305421 62 A 1.355748 1.366823 63 A 1.361776 1.392327 64 A 1.388415 1.404671 65 A 1.423681 1.449630 66 A 1.477996 1.518963 67 A 1.508724 1.545082 68 A 1.527845 1.572529 69 A 1.621680 1.655216 70 A 1.674078 1.681459 71 A 1.767002 1.800038 72 A 1.798138 1.822943 73 A 1.841796 1.866393 74 A 1.905128 1.928872 75 A 1.984660 1.992751 76 A 2.059317 2.089151 77 A 2.077413 2.090397 78 A 2.081444 2.094675 79 A 2.084987 2.100102 80 A 2.092289 2.113834 81 A 2.100222 2.118330 82 A 2.113581 2.120503 83 A 2.130261 2.218009 84 A 2.151555 2.236969 85 A 2.292495 2.315588 86 A 2.547412 2.577362 87 A 2.610411 2.667063 88 A 2.656300 2.707188 89 A 2.718093 2.747785 90 A 2.778948 2.813981 91 A 2.809131 2.852138 92 A 2.922038 2.956042 93 A 3.054076 3.067194 94 A 3.106612 3.148909 95 A 3.127873 3.165113 96 A 3.135012 3.168455 97 A 4.398179 4.508868 98 A 4.479371 4.541978 99 A 4.509330 4.582208 100 A 4.872044 5.029351 101 A 5.080758 5.120817 102 A 8.174335 8.258535 103 A 8.198626 8.274439 104 A 8.231308 8.278916 105 A 8.233386 8.288621 106 A 8.240324 8.318374 107 A 8.257040 8.318705 108 A 8.260000 8.324273 109 A 8.277198 8.334007 110 A 8.286605 8.363616 111 A 8.659431 8.797827 112 A 8.686125 8.799184 113 A 8.701660 8.843861 114 A 8.761796 8.866096 115 A 8.850298 8.962929 116 A 8.874487 9.005499 117 A 8.886590 9.041688 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2020-03-05 22:01:50 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Mar 5 22:01:50 EST 2020 memory = 98304 Mb 12884901888 8 byte word mrccboot = T scftype = rohf localcc = off core = froz 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 = F Allocated memory: 98304 Mb onbasis= 117 UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 117 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 117 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 117 1 integral transformation ======================================== Thu Mar 5 22:05:31 EST 2020 ovirt terminated normally ************************ 2020-03-05 22:05:38 ************************* 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: 1.2331E+14 Probable CPU time per iteration step (hours): 1233.12 Required memory (Mbytes): 16701.7 Number of intermediates: 70 Number of intermediates to be stored: 29 Length of intermediate file (Mbytes): 2768.1 ************************ 2020-03-05 22:05:45 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 214 Number of alpha electrons: 13 Number of beta electrons: 10 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 2192 Number of 2 -fold excitations: 1735798 Number of 3 -fold excitations: 642772684 Total number of configurations: 644510675 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2050.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 43528.3770 43528.3770 Integer: 39.9508 Total: 43568.3279 43568.3279 ************************ 2020-03-05 22:05:56 ************************* 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: 34 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.2630E+12 Probable CPU time per iteration step (hours): 42.63 Required memory (Mbytes): 15445.6 Number of intermediates: 49 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 2042.6 ************************ 2020-03-05 22:06:00 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 214 Number of alpha electrons: 13 Number of beta electrons: 10 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 2192 Number of 2 -fold excitations: 1735798 Total number of configurations: 1737991 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 1537.2 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 17692800 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 256033440 Spin case 3 Alpha: 2 Beta: 1 Number of excitations: 330709860 Spin case 4 Alpha: 3 Beta: 0 Number of excitations: 38336584 Number of 3 -fold excitations: 642772684 Memory requirements /Mbyte/: Minimal Optimal Real*8: 2037.8526 2584.4173 Integer: 1.1274 Total: 2038.9801 2585.5447 ************************ 2020-03-05 22:06:01 ************************* Executing mrcc... ********************************************************************** CCSD(T) calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 2584.4 Mbytes of memory... Number of spinorbitals: 214 Number of alpha electrons: 13 Number of beta electrons: 10 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 2192 Number of 2-fold excitations: 1735798 Total number of determinants: 1737991 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 1537.2 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -1350.954987049289 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.82923693 CPU time [min]: 7.120 Wall time [min]: 2.992 Iteration 1 CC energy: -1351.55409314 Energy decrease: 0.59910609 ====================================================================== Norm of residual vector: 0.33680339 CPU time [min]: 12.564 Wall time [min]: 3.906 Iteration 2 CC energy: -1351.56428990 Energy decrease: 0.01019676 ====================================================================== Norm of residual vector: 0.09810716 CPU time [min]: 17.863 Wall time [min]: 4.656 Iteration 3 CC energy: -1351.58206498 Energy decrease: 0.01777508 ====================================================================== Norm of residual vector: 0.05719880 CPU time [min]: 23.401 Wall time [min]: 5.611 Iteration 4 CC energy: -1351.59162551 Energy decrease: 0.00956053 ====================================================================== Norm of residual vector: 0.03926155 CPU time [min]: 28.993 Wall time [min]: 6.431 Iteration 5 CC energy: -1351.59399302 Energy decrease: 0.00236751 ====================================================================== Norm of residual vector: 0.03275391 CPU time [min]: 34.420 Wall time [min]: 7.279 Iteration 6 CC energy: -1351.59601694 Energy decrease: 0.00202392 ====================================================================== Norm of residual vector: 0.02798148 CPU time [min]: 39.871 Wall time [min]: 8.137 Iteration 7 CC energy: -1351.59763016 Energy decrease: 0.00161323 ====================================================================== Norm of residual vector: 0.02617821 CPU time [min]: 45.005 Wall time [min]: 8.907 Iteration 8 CC energy: -1351.59816158 Energy decrease: 0.00053141 ====================================================================== Norm of residual vector: 0.02596759 CPU time [min]: 51.274 Wall time [min]: 9.727 Iteration 9 CC energy: -1351.59806542 Energy decrease: 0.00009616 ====================================================================== Norm of residual vector: 0.02596273 CPU time [min]: 56.588 Wall time [min]: 10.560 Iteration 10 CC energy: -1351.59685662 Energy decrease: 0.00120880 ====================================================================== Norm of residual vector: 0.02550913 CPU time [min]: 62.041 Wall time [min]: 11.320 Iteration 11 CC energy: -1351.59581363 Energy decrease: 0.00104299 ====================================================================== Norm of residual vector: 0.02350618 CPU time [min]: 67.238 Wall time [min]: 12.206 Iteration 12 CC energy: -1351.59536646 Energy decrease: 0.00044717 ====================================================================== Norm of residual vector: 0.02061500 CPU time [min]: 72.572 Wall time [min]: 13.015 Iteration 13 CC energy: -1351.59493899 Energy decrease: 0.00042747 ====================================================================== Norm of residual vector: 0.01918947 CPU time [min]: 78.121 Wall time [min]: 13.813 Iteration 14 CC energy: -1351.59491561 Energy decrease: 0.00002338 ====================================================================== Norm of residual vector: 0.01802033 CPU time [min]: 84.294 Wall time [min]: 14.689 Iteration 15 CC energy: -1351.59535217 Energy decrease: 0.00043656 ====================================================================== Norm of residual vector: 0.01821489 CPU time [min]: 90.294 Wall time [min]: 15.508 Iteration 16 CC energy: -1351.59537698 Energy decrease: 0.00002480 ====================================================================== Norm of residual vector: 0.01809284 CPU time [min]: 96.062 Wall time [min]: 16.333 Iteration 17 CC energy: -1351.59528624 Energy decrease: 0.00009074 ====================================================================== Norm of residual vector: 0.01807121 CPU time [min]: 101.768 Wall time [min]: 17.207 Iteration 18 CC energy: -1351.59469458 Energy decrease: 0.00059165 ====================================================================== Norm of residual vector: 0.01752505 CPU time [min]: 107.933 Wall time [min]: 18.032 Iteration 19 CC energy: -1351.59352710 Energy decrease: 0.00116748 ====================================================================== Norm of residual vector: 0.01738498 CPU time [min]: 113.715 Wall time [min]: 18.855 Iteration 20 CC energy: -1351.59303463 Energy decrease: 0.00049247 ====================================================================== Norm of residual vector: 0.01474917 CPU time [min]: 119.886 Wall time [min]: 19.776 Iteration 21 CC energy: -1351.59286530 Energy decrease: 0.00016934 ====================================================================== Norm of residual vector: 0.01455598 CPU time [min]: 125.504 Wall time [min]: 20.577 Iteration 22 CC energy: -1351.59287783 Energy decrease: 0.00001254 ====================================================================== Norm of residual vector: 0.01446130 CPU time [min]: 131.727 Wall time [min]: 21.472 Iteration 23 CC energy: -1351.59247822 Energy decrease: 0.00039961 ====================================================================== Norm of residual vector: 0.01407966 CPU time [min]: 137.450 Wall time [min]: 22.197 Iteration 24 CC energy: -1351.59219003 Energy decrease: 0.00028819 ====================================================================== Norm of residual vector: 0.01400376 CPU time [min]: 143.579 Wall time [min]: 23.031 Iteration 25 CC energy: -1351.59149118 Energy decrease: 0.00069885 ====================================================================== Norm of residual vector: 0.01331115 CPU time [min]: 149.201 Wall time [min]: 23.982 Iteration 26 CC energy: -1351.59059556 Energy decrease: 0.00089562 ====================================================================== Norm of residual vector: 0.01120087 CPU time [min]: 155.514 Wall time [min]: 24.777 Iteration 27 CC energy: -1351.59028080 Energy decrease: 0.00031476 ====================================================================== Norm of residual vector: 0.01027408 CPU time [min]: 161.753 Wall time [min]: 25.594 Iteration 28 CC energy: -1351.58984972 Energy decrease: 0.00043108 ====================================================================== Norm of residual vector: 0.00916872 CPU time [min]: 167.840 Wall time [min]: 26.598 Iteration 29 CC energy: -1351.58949193 Energy decrease: 0.00035779 ====================================================================== Norm of residual vector: 0.00791227 CPU time [min]: 173.828 Wall time [min]: 27.356 Iteration 30 CC energy: -1351.58912809 Energy decrease: 0.00036383 ====================================================================== Norm of residual vector: 0.00675683 CPU time [min]: 180.221 Wall time [min]: 28.240 Iteration 31 CC energy: -1351.58891316 Energy decrease: 0.00021494 ====================================================================== Norm of residual vector: 0.00598911 CPU time [min]: 186.082 Wall time [min]: 29.145 Iteration 32 CC energy: -1351.58896297 Energy decrease: 0.00004981 ====================================================================== Norm of residual vector: 0.00526418 CPU time [min]: 192.001 Wall time [min]: 29.933 Iteration 33 CC energy: -1351.58889453 Energy decrease: 0.00006844 ====================================================================== Norm of residual vector: 0.00492696 CPU time [min]: 197.812 Wall time [min]: 30.780 Iteration 34 CC energy: -1351.58888624 Energy decrease: 0.00000828 ====================================================================== Norm of residual vector: 0.00485821 CPU time [min]: 203.952 Wall time [min]: 31.685 Iteration 35 CC energy: -1351.58888522 Energy decrease: 0.00000102 ====================================================================== Norm of residual vector: 0.00485763 CPU time [min]: 209.703 Wall time [min]: 32.481 Iteration 36 CC energy: -1351.58889211 Energy decrease: 0.00000689 ====================================================================== Norm of residual vector: 0.00483423 CPU time [min]: 215.584 Wall time [min]: 33.327 Iteration 37 CC energy: -1351.58877308 Energy decrease: 0.00011903 ====================================================================== Norm of residual vector: 0.00460596 CPU time [min]: 221.486 Wall time [min]: 34.078 Iteration 38 CC energy: -1351.58877254 Energy decrease: 0.00000054 ====================================================================== Norm of residual vector: 0.00401414 CPU time [min]: 227.784 Wall time [min]: 34.928 Iteration 39 CC energy: -1351.58870740 Energy decrease: 0.00006514 ====================================================================== Norm of residual vector: 0.00362686 CPU time [min]: 234.236 Wall time [min]: 35.865 Iteration 40 CC energy: -1351.58864115 Energy decrease: 0.00006625 ====================================================================== Norm of residual vector: 0.00319900 CPU time [min]: 241.308 Wall time [min]: 36.879 Iteration 41 CC energy: -1351.58866325 Energy decrease: 0.00002210 ====================================================================== Norm of residual vector: 0.00281190 CPU time [min]: 247.403 Wall time [min]: 37.655 Iteration 42 CC energy: -1351.58862369 Energy decrease: 0.00003956 ====================================================================== Norm of residual vector: 0.00238636 CPU time [min]: 253.983 Wall time [min]: 38.466 Iteration 43 CC energy: -1351.58861521 Energy decrease: 0.00000847 ====================================================================== Norm of residual vector: 0.00214301 CPU time [min]: 260.278 Wall time [min]: 39.345 Iteration 44 CC energy: -1351.58866362 Energy decrease: 0.00004840 ====================================================================== Norm of residual vector: 0.00190491 CPU time [min]: 266.266 Wall time [min]: 40.149 Iteration 45 CC energy: -1351.58867041 Energy decrease: 0.00000679 ====================================================================== Norm of residual vector: 0.00175403 CPU time [min]: 272.609 Wall time [min]: 41.011 Iteration 46 CC energy: -1351.58869826 Energy decrease: 0.00002785 ====================================================================== Norm of residual vector: 0.00166042 CPU time [min]: 278.829 Wall time [min]: 41.914 Iteration 47 CC energy: -1351.58873952 Energy decrease: 0.00004127 ====================================================================== Norm of residual vector: 0.00156926 CPU time [min]: 284.804 Wall time [min]: 42.692 Iteration 48 CC energy: -1351.58878781 Energy decrease: 0.00004829 ====================================================================== Norm of residual vector: 0.00137078 CPU time [min]: 291.405 Wall time [min]: 43.567 Iteration 49 CC energy: -1351.58881764 Energy decrease: 0.00002983 ====================================================================== Norm of residual vector: 0.00127739 CPU time [min]: 298.444 Wall time [min]: 44.516 Iteration 50 CC energy: -1351.58884346 Energy decrease: 0.00002582 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total CCSD energy [au]: -1351.588843456699 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 17692800 CPU time [min]: 300.217 Wall time [min]: 44.667 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 256033440 CPU time [min]: 314.967 Wall time [min]: 45.647 ====================================================================== Spin case 3 Alpha: 2 Beta: 1 Number of excitations: 330709860 CPU time [min]: 334.369 Wall time [min]: 46.977 ====================================================================== Spin case 4 Alpha: 3 Beta: 0 Number of excitations: 38336584 CPU time [min]: 336.792 Wall time [min]: 47.162 ====================================================================== Number of 3-fold excitations: 642772684 CPU time [min]: 336.869 Wall time [min]: 47.167 Total CCSD[T] energy [au]: -1351.605109334527 Total CCSD(T) energy [au]: -1351.601478422354 ************************ 2020-03-05 22:53:13 ************************* 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: 1.2331E+14 Probable CPU time per iteration step (hours): 1233.12 Required memory (Mbytes): 16701.7 Number of intermediates: 70 Number of intermediates to be stored: 29 Length of intermediate file (Mbytes): 2768.1 ************************ 2020-03-05 22:53:16 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 214 Number of alpha electrons: 13 Number of beta electrons: 10 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 2192 Number of 2 -fold excitations: 1735798 Number of 3 -fold excitations: 642772684 Total number of configurations: 644510675 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2050.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 43528.3770 43528.3770 Integer: 39.9508 Total: 43568.3279 43568.3279 ************************ 2020-03-05 22:53:17 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of43528.4 Mbytes of memory... Number of spinorbitals: 214 Number of alpha electrons: 13 Number of beta electrons: 10 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 2192 Number of 2-fold excitations: 1735798 Number of 3-fold excitations: 642772684 Total number of determinants: 644510675 Calculation of coupling coefficients... Initial cluster amplitudes are read from unit 16. Length of intermediate file (Mbytes): 2050.4 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -1350.954987049289 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.38431173 CPU time [min]: 464.565 Wall time [min]: 58.075 Iteration 1 CC energy: -1351.58885125 Energy decrease: 0.00000779 ====================================================================== Norm of residual vector: 0.07444508 CPU time [min]: 991.098 Wall time [min]: 119.342 Iteration 2 CC energy: -1351.59539748 Energy decrease: 0.00654623 ====================================================================== Norm of residual vector: 0.04419976 CPU time [min]: 1514.412 Wall time [min]: 180.464 Iteration 3 CC energy: -1351.59689032 Energy decrease: 0.00149283 ====================================================================== Norm of residual vector: 0.03476381 CPU time [min]: 2042.565 Wall time [min]: 242.147 Iteration 4 CC energy: -1351.59759812 Energy decrease: 0.00070780 ====================================================================== Norm of residual vector: 0.03064211 CPU time [min]: 2568.048 Wall time [min]: 302.685 Iteration 5 CC energy: -1351.59973222 Energy decrease: 0.00213410 ====================================================================== Norm of residual vector: 0.02631733 CPU time [min]: 3099.498 Wall time [min]: 364.668 Iteration 6 CC energy: -1351.60084297 Energy decrease: 0.00111075 ====================================================================== Norm of residual vector: 0.02441219 CPU time [min]: 3631.650 Wall time [min]: 427.111 Iteration 7 CC energy: -1351.60190655 Energy decrease: 0.00106358 ====================================================================== Norm of residual vector: 0.02282704 CPU time [min]: 4160.177 Wall time [min]: 490.146 Iteration 8 CC energy: -1351.60235081 Energy decrease: 0.00044426 ====================================================================== Norm of residual vector: 0.02196467 CPU time [min]: 4695.661 Wall time [min]: 561.138 Iteration 9 CC energy: -1351.60244823 Energy decrease: 0.00009742 ====================================================================== Norm of residual vector: 0.02180407 CPU time [min]: 5237.511 Wall time [min]: 633.252 Iteration 10 CC energy: -1351.60245494 Energy decrease: 0.00000671 ====================================================================== Norm of residual vector: 0.02180389 CPU time [min]: 5788.585 Wall time [min]: 714.219 Iteration 11 CC energy: -1351.60244507 Energy decrease: 0.00000987 ====================================================================== Norm of residual vector: 0.02134949 CPU time [min]: 6335.734 Wall time [min]: 799.279 Iteration 12 CC energy: -1351.60267600 Energy decrease: 0.00023093 ====================================================================== Norm of residual vector: 0.02044282 CPU time [min]: 6881.432 Wall time [min]: 899.030 Iteration 13 CC energy: -1351.60305683 Energy decrease: 0.00038083 ====================================================================== Norm of residual vector: 0.01951545 CPU time [min]: 7427.205 Wall time [min]: 1003.932 Iteration 14 CC energy: -1351.60353935 Energy decrease: 0.00048252 ====================================================================== Norm of residual vector: 0.01874421 CPU time [min]: 7981.309 Wall time [min]: 1110.255 Iteration 15 CC energy: -1351.60412349 Energy decrease: 0.00058414 ====================================================================== Norm of residual vector: 0.01777189 CPU time [min]: 8547.355 Wall time [min]: 1210.747 Iteration 16 CC energy: -1351.60494965 Energy decrease: 0.00082616 ====================================================================== Norm of residual vector: 0.01606325 CPU time [min]: 9100.802 Wall time [min]: 1322.928 Iteration 17 CC energy: -1351.60614934 Energy decrease: 0.00119969 ====================================================================== Norm of residual vector: 0.01363582 CPU time [min]: 9652.916 Wall time [min]: 1436.734 Iteration 18 CC energy: -1351.60729238 Energy decrease: 0.00114304 ====================================================================== Norm of residual vector: 0.01136620 CPU time [min]: 10207.219 Wall time [min]: 1558.358 Iteration 19 CC energy: -1351.60777886 Energy decrease: 0.00048648 ====================================================================== Norm of residual vector: 0.00984894 CPU time [min]: 10757.331 Wall time [min]: 1688.414 Iteration 20 CC energy: -1351.60798071 Energy decrease: 0.00020185 ====================================================================== Norm of residual vector: 0.00893489 CPU time [min]: 11310.852 Wall time [min]: 1841.186 Iteration 21 CC energy: -1351.60811029 Energy decrease: 0.00012958 ====================================================================== Norm of residual vector: 0.00864830 CPU time [min]: 11859.862 Wall time [min]: 1966.032 Iteration 22 CC energy: -1351.60814777 Energy decrease: 0.00003748 ====================================================================== Norm of residual vector: 0.00861743 CPU time [min]: 12418.093 Wall time [min]: 2109.296 Iteration 23 CC energy: -1351.60813578 Energy decrease: 0.00001199 ====================================================================== Norm of residual vector: 0.00860561 CPU time [min]: 12974.458 Wall time [min]: 2251.444 Iteration 24 CC energy: -1351.60814167 Energy decrease: 0.00000589 ====================================================================== Norm of residual vector: 0.00839362 CPU time [min]: 13539.557 Wall time [min]: 2397.911 Iteration 25 CC energy: -1351.60811586 Energy decrease: 0.00002580 ====================================================================== Norm of residual vector: 0.00792555 CPU time [min]: 14098.644 Wall time [min]: 2539.767 Iteration 26 CC energy: -1351.60809255 Energy decrease: 0.00002331 ====================================================================== Norm of residual vector: 0.00738092 CPU time [min]: 14658.358 Wall time [min]: 2683.386 Iteration 27 CC energy: -1351.60817403 Energy decrease: 0.00008148 ====================================================================== Norm of residual vector: 0.00683009 CPU time [min]: 15219.356 Wall time [min]: 2829.753 Iteration 28 CC energy: -1351.60828711 Energy decrease: 0.00011308 ====================================================================== Norm of residual vector: 0.00634984 CPU time [min]: 15795.461 Wall time [min]: 2984.204 Iteration 29 CC energy: -1351.60835682 Energy decrease: 0.00006971 ====================================================================== Norm of residual vector: 0.00592370 CPU time [min]: 16366.313 Wall time [min]: 3166.879 Iteration 30 CC energy: -1351.60840201 Energy decrease: 0.00004519 ====================================================================== Norm of residual vector: 0.00555215 CPU time [min]: 16940.815 Wall time [min]: 3373.809 Iteration 31 CC energy: -1351.60845150 Energy decrease: 0.00004948 ====================================================================== Norm of residual vector: 0.00529585 CPU time [min]: 17511.539 Wall time [min]: 3535.828 Iteration 32 CC energy: -1351.60849028 Energy decrease: 0.00003879 ====================================================================== Norm of residual vector: 0.00517436 CPU time [min]: 18086.520 Wall time [min]: 3706.145 Iteration 33 CC energy: -1351.60850745 Energy decrease: 0.00001716 ====================================================================== Norm of residual vector: 0.00513849 CPU time [min]: 18679.751 Wall time [min]: 3880.661 Iteration 34 CC energy: -1351.60851010 Energy decrease: 0.00000266 ====================================================================== Norm of residual vector: 0.00513398 CPU time [min]: 19325.208 Wall time [min]: 4057.844 Iteration 35 CC energy: -1351.60851110 Energy decrease: 0.00000100 ====================================================================== Norm of residual vector: 0.00513222 CPU time [min]: 19903.741 Wall time [min]: 4242.239 Iteration 36 CC energy: -1351.60851518 Energy decrease: 0.00000408 ====================================================================== Norm of residual vector: 0.00510100 CPU time [min]: 20488.303 Wall time [min]: 4424.840 Iteration 37 CC energy: -1351.60848590 Energy decrease: 0.00002927 ====================================================================== Norm of residual vector: 0.00502316 CPU time [min]: 21071.991 Wall time [min]: 4613.505 Iteration 38 CC energy: -1351.60846348 Energy decrease: 0.00002243 ====================================================================== Norm of residual vector: 0.00492110 CPU time [min]: 21657.899 Wall time [min]: 4799.855 Iteration 39 CC energy: -1351.60847417 Energy decrease: 0.00001069 ====================================================================== Norm of residual vector: 0.00482783 CPU time [min]: 22242.759 Wall time [min]: 4984.328 Iteration 40 CC energy: -1351.60848519 Energy decrease: 0.00001102 ====================================================================== Norm of residual vector: 0.00475421 CPU time [min]: 22829.258 Wall time [min]: 5166.323 Iteration 41 CC energy: -1351.60847802 Energy decrease: 0.00000717 ====================================================================== Norm of residual vector: 0.00471101 CPU time [min]: 23419.801 Wall time [min]: 5350.219 Iteration 42 CC energy: -1351.60848103 Energy decrease: 0.00000302 ====================================================================== Norm of residual vector: 0.00469000 CPU time [min]: 24007.380 Wall time [min]: 5536.761 Iteration 43 CC energy: -1351.60848335 Energy decrease: 0.00000232 ====================================================================== Norm of residual vector: 0.00468803 CPU time [min]: 24614.294 Wall time [min]: 5729.458 Iteration 44 CC energy: -1351.60847894 Energy decrease: 0.00000441 ====================================================================== Norm of residual vector: 0.00468761 CPU time [min]: 25212.234 Wall time [min]: 5945.105 Iteration 45 CC energy: -1351.60847727 Energy decrease: 0.00000167 ====================================================================== Norm of residual vector: 0.00467375 CPU time [min]: 25815.995 Wall time [min]: 6187.571 Iteration 46 CC energy: -1351.60846534 Energy decrease: 0.00001192 ====================================================================== Norm of residual vector: 0.00464112 CPU time [min]: 26407.463 Wall time [min]: 6392.387 Iteration 47 CC energy: -1351.60843140 Energy decrease: 0.00003395 ====================================================================== Norm of residual vector: 0.00459397 CPU time [min]: 27010.032 Wall time [min]: 6600.398 Iteration 48 CC energy: -1351.60842060 Energy decrease: 0.00001080 ====================================================================== Norm of residual vector: 0.00453976 CPU time [min]: 27612.336 Wall time [min]: 6800.697 Iteration 49 CC energy: -1351.60843600 Energy decrease: 0.00001540 ====================================================================== Norm of residual vector: 0.00448964 CPU time [min]: 28212.283 Wall time [min]: 6984.546 Iteration 50 CC energy: -1351.60845284 Energy decrease: 0.00001683 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total CCSDT energy [au]: -1351.608452835729 ************************ 2020-03-10 20:18:25 ************************* Normal termination of mrcc. **********************************************************************