********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-02-27 15:09:14 ************************* Executing minp... Reading input from MINP... Input file: agrid=LD0590 basis=def2-QZVPPD grtol=15 calc=SCF dft=PBE0 charge=0 mult=2 mem=10GB unit=angs geom=xyz 3 0 2 Cl 0.0000000000 0.0000000000 0.0000000000 O 0.0000000000 0.0000000000 2.0323055400 O 1.0916052500 0.0000000000 2.5499087976 Checking keyword combinations... Keywords: active=none agrid=ld0590 basis=def2-qzvppd basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=scf ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=auto dfintran=ovirt dft=pbe0 dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=15 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=10gb molden=on mpitasks=1 mulmet=0 mult=2 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= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=6 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype=uhf scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2021-02-27 15:09:14 ************************* Executing integ... Allocation of 10.0 Gbytes of memory... Number of atoms: 3 Charge: 0 Number of electrons: 33 Number of core electrons: 14 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Cl 0.00000000 0.00000000 0.00000000 34.968853 17 2 O 0.00000000 0.00000000 3.84050087 15.994915 8 3 O 2.06283496 0.00000000 4.81862927 15.994915 8 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 2.502266714604 0.172707748277 0.161557000212 Point group: Cs Computational point group: Cs Cartesian coordinates in standard orientation [bohr] 1 Cl -0.00000000 -2.12215326 -0.13361151 2 O 0.00000000 1.55049236 0.98938497 3 O -0.00000000 3.08906131 -0.69727706 Nuclear repulsion energy [au]: 89.391740152412 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 14 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. Conventional basis set: 1 Cl def2-qzvppd [ 21s 15p 5d 2f 1g | 10s 7p 5d 2f 1g ] 2 O def2-qzvppd [ 16s 9p 4d 2f 1g | 8s 5p 4d 2f 1g ] 3 O def2-qzvppd [ 16s 9p 4d 2f 1g | 8s 5p 4d 2f 1g ] Total number of basis functions: 211 Fitting basis set for the SCF calculation: 1 Cl def2-qzvppd-ri-jk [ 17s 13p 11d 4f 1g | 14s 12p 10d 4f 1g ] 2 O def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ] 3 O def2-qzvppd-ri-jk [ 15s 11p 7d 2f 1g | 11s 9p 5d 2f 1g ] Total number of basis functions: 309 Generating atomic densities for the SCF calculation... CPU time [min]: 0.004 Wall time [min]: 0.038 Character table for point group Cs: E Qh A' 1 1 A" 1 -1 Number of basis functions per irrep: A' 138 A" 73 Density functional: PBE hybrid functional (PBE0) Constructing integration grid for DFT... Angular integration grid: 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 301609 CPU time [min]: 0.011 Wall time [min]: 0.044 Calculation of overlap integrals... CPU time [min]: 0.011 Wall time [min]: 0.044 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.105650E-03 CPU time [min]: 0.011 Wall time [min]: 0.045 Calculation of kinetic energy integrals... CPU time [min]: 0.011 Wall time [min]: 0.045 Calculation of nuclear attraction integrals... CPU time [min]: 0.011 Wall time [min]: 0.045 Calculation of prescreening integrals... CPU time [min]: 0.027 Wall time [min]: 0.060 Calculation of two-center Coulomb integrals... 3% done. 17% done. 32% done. 48% done. 71% done. 86% done. 100% done. CPU time [min]: 0.027 Wall time [min]: 0.061 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.027 Wall time [min]: 0.061 Calculation of three-center Coulomb integrals... 2% done. 14% done. 34% done. 47% done. 63% done. 79% done. 92% done. 100% done. CPU time [min]: 0.034 Wall time [min]: 0.067 ************************ 2021-02-27 15:09:18 ************************* Executing scf... Allocation of 10.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.004 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.007 Wall time [min]: 0.008 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.671624540909 CPU time [min]: 0.099 Wall time [min]: 0.100 RMS of alpha difference density: 0.00213364219240 RMS of beta difference density: 0.00216392928409 Gap [au]: 0.00363614 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 1 IS -870.7993998587606939 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.100 Wall time [min]: 0.100 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.105 Wall time [min]: 0.106 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.727262031560 CPU time [min]: 0.203 Wall time [min]: 0.204 RMS of [F,P]: 11.52246136660082 RMS of alpha difference density: 0.00124745049125 RMS of beta difference density: 0.00124993078501 Gap [au]: 0.03172170 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 2 IS -872.3619079156649150 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.204 Wall time [min]: 0.205 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.210 Wall time [min]: 0.211 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.711309840296 CPU time [min]: 0.305 Wall time [min]: 0.306 RMS of [F,P]: 11.52855073905522 RMS of alpha difference density: 0.00122686986638 RMS of beta difference density: 0.00124561938174 Gap [au]: 0.07905713 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 3 IS -872.9683033696308030 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.305 Wall time [min]: 0.307 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.310 Wall time [min]: 0.312 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -33.761486832326 CPU time [min]: 0.403 Wall time [min]: 0.404 RMS of [F,P]: 11.53235784442034 RMS of alpha difference density: 1.18270387357397 RMS of beta difference density: 1.18228873642748 Gap [au]: 0.03706517 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 4 IS -873.2179630696156210 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.403 Wall time [min]: 0.405 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.408 Wall time [min]: 0.410 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -48.713668434558 CPU time [min]: 0.483 Wall time [min]: 0.485 RMS of [F,P]: 0.13855875707565 RMS of alpha difference density: 0.03697788790833 RMS of beta difference density: 0.02243542778680 Gap [au]: 0.00342986 ALPHA OCC: 13 4 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 5 IS -12258.2535333244450158 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.483 Wall time [min]: 0.485 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.488 Wall time [min]: 0.490 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -47.839363666841 CPU time [min]: 0.564 Wall time [min]: 0.566 RMS of [F,P]: 0.08606185928522 RMS of alpha difference density: 0.05053099031378 RMS of beta difference density: 0.02001714200789 Gap [au]: 0.05578569 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 6 IS -12252.5220362650179595 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.564 Wall time [min]: 0.566 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.568 Wall time [min]: 0.570 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.232346112372 CPU time [min]: 0.652 Wall time [min]: 0.655 RMS of [F,P]: 0.02970631969214 RMS of alpha difference density: 0.04820874933250 RMS of beta difference density: 0.01362554716690 Gap [au]: 0.05718253 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 7 IS -12263.8347716678417783 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.653 Wall time [min]: 0.655 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.657 Wall time [min]: 0.659 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -48.995596434554 CPU time [min]: 0.736 Wall time [min]: 0.738 RMS of [F,P]: 0.04610836988805 RMS of alpha difference density: 0.00817876338023 RMS of beta difference density: 0.00701372243068 Gap [au]: 0.01477157 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 8 IS -12263.0214192800485762 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.736 Wall time [min]: 0.739 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.741 Wall time [min]: 0.744 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -47.682334233228 CPU time [min]: 0.806 Wall time [min]: 0.809 RMS of [F,P]: 0.03464344416667 RMS of alpha difference density: 0.00648008150808 RMS of beta difference density: 0.00343803881190 Gap [au]: 0.08670657 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 9 IS -12268.1900777726732485 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.807 Wall time [min]: 0.810 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.810 Wall time [min]: 0.813 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -47.935252623810 CPU time [min]: 0.881 Wall time [min]: 0.884 RMS of [F,P]: 0.02650683123229 RMS of alpha difference density: 0.00751100592971 RMS of beta difference density: 0.00448127173274 Gap [au]: 0.00148728 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 10 IS -12269.8903653053675953 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.882 Wall time [min]: 0.885 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.886 Wall time [min]: 0.889 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.980319149791 CPU time [min]: 0.966 Wall time [min]: 0.970 RMS of [F,P]: 0.01897544006234 RMS of alpha difference density: 0.00296984304368 RMS of beta difference density: 0.00424326678792 Gap [au]: 0.07471110 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 11 IS -12272.4253648097728728 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.967 Wall time [min]: 0.970 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 0.971 Wall time [min]: 0.974 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -47.394215709572 CPU time [min]: 1.048 Wall time [min]: 1.052 RMS of [F,P]: 0.01422458931363 RMS of alpha difference density: 0.00409414678176 RMS of beta difference density: 0.00454341825296 Gap [au]: 0.04577485 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 12 IS -12272.4806678009808820 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 1.049 Wall time [min]: 1.052 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.054 Wall time [min]: 1.057 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.746492648166 CPU time [min]: 1.128 Wall time [min]: 1.131 RMS of [F,P]: 0.00777930985450 RMS of alpha difference density: 0.00155984373108 RMS of beta difference density: 0.00212636356489 Gap [au]: 0.07127195 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 13 IS -12273.6307528928591637 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 1.128 Wall time [min]: 1.132 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.132 Wall time [min]: 1.135 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.840806356116 CPU time [min]: 1.214 Wall time [min]: 1.218 RMS of [F,P]: 0.00388155176895 RMS of alpha difference density: 0.00099174072465 RMS of beta difference density: 0.00173292745406 Gap [au]: 0.09821225 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 14 IS -12273.7675951335950231 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 1.215 Wall time [min]: 1.219 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.219 Wall time [min]: 1.223 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.676612664998 CPU time [min]: 1.314 Wall time [min]: 1.318 RMS of [F,P]: 0.00089443513330 RMS of alpha difference density: 0.00063847856582 RMS of beta difference density: 0.00037641637055 Gap [au]: 0.11049720 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 15 IS -12273.8630568382832280 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.314 Wall time [min]: 1.318 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.320 Wall time [min]: 1.324 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.709184968142 CPU time [min]: 1.396 Wall time [min]: 1.401 RMS of [F,P]: 0.00035085203700 RMS of alpha difference density: 0.00032756562771 RMS of beta difference density: 0.00034767667556 Gap [au]: 0.11795296 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 16 IS -12273.8722582662085188 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.397 Wall time [min]: 1.401 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.402 Wall time [min]: 1.406 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.714618987396 CPU time [min]: 1.480 Wall time [min]: 1.484 RMS of [F,P]: 0.00030457920149 RMS of alpha difference density: 0.00057708882666 RMS of beta difference density: 0.00052659991696 Gap [au]: 0.12045946 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 17 IS -12273.8762286574929021 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 1.480 Wall time [min]: 1.485 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.484 Wall time [min]: 1.489 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.722306384089 CPU time [min]: 1.567 Wall time [min]: 1.572 RMS of [F,P]: 0.00019964453003 RMS of alpha difference density: 0.00036975716742 RMS of beta difference density: 0.00031330218340 Gap [au]: 0.11604931 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 18 IS -12273.8807225861528423 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 1.568 Wall time [min]: 1.572 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.572 Wall time [min]: 1.576 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.727820659012 CPU time [min]: 1.648 Wall time [min]: 1.653 RMS of [F,P]: 0.00010150308154 RMS of alpha difference density: 0.00006719056451 RMS of beta difference density: 0.00008509750569 Gap [au]: 0.11748387 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 19 IS -12273.8816252171745873 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 1.648 Wall time [min]: 1.653 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.652 Wall time [min]: 1.657 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.728246589660 CPU time [min]: 1.733 Wall time [min]: 1.738 RMS of [F,P]: 0.00003873437001 RMS of alpha difference density: 0.00007257679385 RMS of beta difference density: 0.00007351726124 Gap [au]: 0.11614019 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 20 IS -12273.8817137288424419 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 1.733 Wall time [min]: 1.738 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.737 Wall time [min]: 1.742 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.729683365636 CPU time [min]: 1.815 Wall time [min]: 1.820 RMS of [F,P]: 0.00002550975316 RMS of alpha difference density: 0.00008473080147 RMS of beta difference density: 0.00008915122280 Gap [au]: 0.11528746 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 21 IS -12273.8817887149489252 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 1.815 Wall time [min]: 1.821 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.819 Wall time [min]: 1.825 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.730183739886 CPU time [min]: 1.900 Wall time [min]: 1.906 RMS of [F,P]: 0.00001311313148 RMS of alpha difference density: 0.00005509696423 RMS of beta difference density: 0.00005534286005 Gap [au]: 0.11501965 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 22 IS -12273.8818475773714454 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 1.900 Wall time [min]: 1.906 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.905 Wall time [min]: 1.910 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.730764140972 CPU time [min]: 1.984 Wall time [min]: 1.990 RMS of [F,P]: 0.00000984287479 RMS of alpha difference density: 0.00002738103556 RMS of beta difference density: 0.00003365007177 Gap [au]: 0.11466598 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 23 IS -12273.8818653690505016 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 1.984 Wall time [min]: 1.990 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 1.988 Wall time [min]: 1.994 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.730531216569 CPU time [min]: 2.067 Wall time [min]: 2.073 RMS of [F,P]: 0.00000259455980 RMS of alpha difference density: 0.00001033740702 RMS of beta difference density: 0.00001043347192 Gap [au]: 0.11457618 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 24 IS -12273.8818699438961630 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 2.067 Wall time [min]: 2.073 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.072 Wall time [min]: 2.078 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.730670406266 CPU time [min]: 2.152 Wall time [min]: 2.158 RMS of [F,P]: 0.00000156163490 RMS of alpha difference density: 0.00000150928256 RMS of beta difference density: 0.00000092229809 Gap [au]: 0.11459856 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 25 IS -12273.8818702789067174 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 2.152 Wall time [min]: 2.159 Constructing alpha Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 17 CPU time [min]: 2.156 Wall time [min]: 2.163 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -46.730695445177 CPU time [min]: 2.236 Wall time [min]: 2.242 RMS of [F,P]: 0.00000069950034 RMS of alpha difference density: 0.00000051543820 RMS of beta difference density: 0.00000030948159 Gap [au]: 0.11459562 ALPHA OCC: 14 3 BETA OCC: 13 3 ***KOHN-SHAM ENERGY IN STEP 26 IS -12273.8818703002525581 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A' A" FINAL ALPHA OCC: 14 3 FINAL BETA OCC: 13 3 ***FINAL KOHN-SHAM ENERGY: -12273.8818703002525581 [AU] Expectation value of S^2: 1.6614 Average multiplicity: 2.7650 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2021-02-27 15:11:33 ************************* Normal termination of mrcc. **********************************************************************