********************************************************************** 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 ************************ 2021-11-25 14:19:18 ************************* Executing minp... Reading input from MINP... Input file: # energy scftype=uks dft=lda dens=1 ccprog=mrcc dfbasis_scf=none dfbasis_cor=none scfiguess=sad basis_sm=sto-3g scfmaxit=500 scfdamp=on scflshift=off calc=ccsd core=corr ccmaxit=300 mem=100000MB basis=sto-3g charge=0 mult=2 unit=angs geom=xyz 2 O 0.000000 0.000000 -0.716295 F 0.000000 0.000000 0.636707 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=sto-3g basis_sm=sto-3g basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd ccmaxit=300 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off csapprox=off dboc=off dendec=cholesky dens=1 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=lda dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=12 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=100000mb 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=mulli 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=semicanonical scfalg=auto scfdamp=0.70 scfdiis=on scfdiis_end=500 scfdiis_start=1 scfdiis_step=1 scfdtol=9 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=500 scftype=uhf scftol=8 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 ************************ 2021-11-25 14:19:18 ************************* Executing integ... Allocation of 97.7 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 17 Number of core electrons: 4 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 -1.35360138 15.994915 8 2 F 0.00000000 0.00000000 1.20320185 18.998403 9 This molecule is linear. Rotational constants [cm-1]: 1.060439056258 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 0.00000000 -1.38812727 2 F 0.00000000 0.00000000 1.16867596 Nuclear repulsion energy [au]: 28.160164706512 Basis set information: Maximum angular momentum: p Maximum number of contracted Gaussians: 2 Maximum number of primitive Gaussians: 6 Spherical harmonic GTOs are used. 1 O sto-3g [ 6s 3p | 2s 1p ] 2 F sto-3g [ 6s 3p | 2s 1p ] Total number of basis functions: 10 Generating atomic densities for the SCF calculation... CPU time [min]: 0.038 Wall time [min]: 0.090 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 6 B1 2 B2 2 A2 0 Density functional: Slater-Dirac exchange (LDA) Constructing integration grid for DFT... Angular integration grid: adaptive 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 16540 CPU time [min]: 0.080 Wall time [min]: 0.095 Calculation of overlap integrals... CPU time [min]: 0.081 Wall time [min]: 0.096 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.530689E+00 CPU time [min]: 0.086 Wall time [min]: 0.096 Calculation of kinetic energy integrals... CPU time [min]: 0.087 Wall time [min]: 0.096 Calculation of dipole moment integrals... CPU time [min]: 0.090 Wall time [min]: 0.096 Calculation of second moment integrals... CPU time [min]: 0.094 Wall time [min]: 0.097 Calculation of third moment integrals... CPU time [min]: 0.097 Wall time [min]: 0.097 Calculation of nuclear attraction integrals... CPU time [min]: 0.097 Wall time [min]: 0.097 Calculation of prescreening integrals... CPU time [min]: 0.098 Wall time [min]: 0.097 Calculation of two-electron integrals... 8% done. 26% done. 100% done. CPU time [min]: 0.105 Wall time [min]: 0.098 ************************ 2021-11-25 14:19:25 ************************* Executing scf... Allocation of 97.7 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.660741573674 CPU time [min]: 0.015 Wall time [min]: 0.010 RMS of alpha difference density: 0.03763432524354 RMS of beta difference density: 0.03534628760850 Gap [au]: 0.00115120 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 1 IS -169.7938709209638546 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.027 Wall time [min]: 0.011 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.645063700589 CPU time [min]: 0.052 Wall time [min]: 0.015 RMS of [F,P]: 0.15242421179921 RMS of alpha difference density: 0.01884686309193 RMS of beta difference density: 0.01764763519004 Gap [au]: 0.01045911 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 2 IS -169.9283437147745133 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.075 Wall time [min]: 0.017 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.643376272245 CPU time [min]: 0.093 Wall time [min]: 0.021 RMS of [F,P]: 0.10715229833188 RMS of alpha difference density: 0.00831760474596 RMS of beta difference density: 0.00832469099247 Gap [au]: 0.00126985 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 3 IS -169.9790993353529416 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.108 Wall time [min]: 0.022 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.647131205897 CPU time [min]: 0.133 Wall time [min]: 0.026 RMS of [F,P]: 0.07640930958048 RMS of alpha difference density: 0.00739424447415 RMS of beta difference density: 0.00658178074730 Gap [au]: 0.00681754 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 4 IS -169.9968280858966807 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.143 Wall time [min]: 0.026 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.646040446235 CPU time [min]: 0.173 Wall time [min]: 0.030 RMS of [F,P]: 0.05435405248045 RMS of alpha difference density: 0.00499052418545 RMS of beta difference density: 0.00492385770182 Gap [au]: 0.00237471 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 5 IS -170.0077325190893589 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.194 Wall time [min]: 0.032 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.648294802162 CPU time [min]: 0.214 Wall time [min]: 0.036 RMS of [F,P]: 0.03913297352858 RMS of alpha difference density: 0.00338384533033 RMS of beta difference density: 0.00328249930912 Gap [au]: 0.00272209 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 6 IS -170.0129030635961271 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.223 Wall time [min]: 0.036 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649641337436 CPU time [min]: 0.254 Wall time [min]: 0.040 RMS of [F,P]: 0.02884418130110 RMS of alpha difference density: 0.00247467718671 RMS of beta difference density: 0.00240182240632 Gap [au]: 0.00271744 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 7 IS -170.0154508813036784 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.264 Wall time [min]: 0.041 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.650695525611 CPU time [min]: 0.295 Wall time [min]: 0.045 RMS of [F,P]: 0.02203186155636 RMS of alpha difference density: 0.00179370179203 RMS of beta difference density: 0.00176577613982 Gap [au]: 0.00251658 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 8 IS -170.0167491764579211 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.310 Wall time [min]: 0.046 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.651659676805 CPU time [min]: 0.335 Wall time [min]: 0.050 RMS of [F,P]: 0.01782758992172 RMS of alpha difference density: 0.00273265689738 RMS of beta difference density: 0.01304151076792 Gap [au]: 0.00087494 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 9 IS -170.0173318529867288 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.347 Wall time [min]: 0.051 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.643667006290 CPU time [min]: 0.378 Wall time [min]: 0.055 RMS of [F,P]: 0.01238269452359 RMS of alpha difference density: 0.00180295922533 RMS of beta difference density: 0.00163424139761 Gap [au]: 0.00317588 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 10 IS -170.0232717585180353 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.393 Wall time [min]: 0.056 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.645564927072 CPU time [min]: 0.418 Wall time [min]: 0.060 RMS of [F,P]: 0.01167001738083 RMS of alpha difference density: 0.00166995283729 RMS of beta difference density: 0.00125584913980 Gap [au]: 0.00329121 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 11 IS -170.0230008542765461 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.453 Wall time [min]: 0.068 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.647189175240 CPU time [min]: 0.459 Wall time [min]: 0.072 RMS of [F,P]: 0.01193978203572 RMS of alpha difference density: 0.00105587765938 RMS of beta difference density: 0.00086424535518 Gap [au]: 0.00327829 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 12 IS -170.0225356997012796 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.473 Wall time [min]: 0.074 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.648275117137 CPU time [min]: 0.500 Wall time [min]: 0.077 RMS of [F,P]: 0.01234984992502 RMS of alpha difference density: 0.00054543348368 RMS of beta difference density: 0.00054326829080 Gap [au]: 0.00323218 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 13 IS -170.0221383214221760 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.509 Wall time [min]: 0.078 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.648898317384 CPU time [min]: 0.540 Wall time [min]: 0.082 RMS of [F,P]: 0.01261297601702 RMS of alpha difference density: 0.00040662356171 RMS of beta difference density: 0.00038733239263 Gap [au]: 0.00323319 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 14 IS -170.0218950270810581 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.548 Wall time [min]: 0.082 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649354565650 CPU time [min]: 0.580 Wall time [min]: 0.086 RMS of [F,P]: 0.01286494451557 RMS of alpha difference density: 0.00014436780489 RMS of beta difference density: 0.00023658392657 Gap [au]: 0.00323317 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 15 IS -170.0216988422764928 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.594 Wall time [min]: 0.087 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649570225790 CPU time [min]: 0.621 Wall time [min]: 0.091 RMS of [F,P]: 0.01295659790090 RMS of alpha difference density: 0.00019617058411 RMS of beta difference density: 0.00019342120166 Gap [au]: 0.00323429 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 16 IS -170.0216154091025373 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.632 Wall time [min]: 0.092 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649794864816 CPU time [min]: 0.661 Wall time [min]: 0.096 RMS of [F,P]: 0.01310445483585 RMS of alpha difference density: 0.00013887936269 RMS of beta difference density: 0.00013403611026 Gap [au]: 0.00322751 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 17 IS -170.0215118891543113 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.677 Wall time [min]: 0.097 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649952068124 CPU time [min]: 0.701 Wall time [min]: 0.101 RMS of [F,P]: 0.01321256647091 RMS of alpha difference density: 0.00039821492156 RMS of beta difference density: 0.00013571756158 Gap [au]: 0.00318144 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 18 IS -170.0214379224669017 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.715 Wall time [min]: 0.102 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.650238494575 CPU time [min]: 0.742 Wall time [min]: 0.106 RMS of [F,P]: 0.01348138907979 RMS of alpha difference density: 0.00220030906907 RMS of beta difference density: 0.00020442990289 Gap [au]: 0.00047269 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 19 IS -170.0212728636335839 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.748 Wall time [min]: 0.106 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.651300141617 CPU time [min]: 0.782 Wall time [min]: 0.110 RMS of [F,P]: 0.01466260408664 RMS of alpha difference density: 0.00397304681708 RMS of beta difference density: 0.00039878773615 Gap [au]: 0.00082858 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 20 IS -170.0205235936304291 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.795 Wall time [min]: 0.111 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.653548835079 CPU time [min]: 0.823 Wall time [min]: 0.115 RMS of [F,P]: 0.01711507035939 RMS of alpha difference density: 0.00262692934698 RMS of beta difference density: 0.00019907271481 Gap [au]: 0.00081626 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 21 IS -170.0187081052383746 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.829 Wall time [min]: 0.116 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.655028569046 CPU time [min]: 0.863 Wall time [min]: 0.119 RMS of [F,P]: 0.01873464534389 RMS of alpha difference density: 0.00188404279927 RMS of beta difference density: 0.00010724442959 Gap [au]: 0.00082759 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 22 IS -170.0173156263585668 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.870 Wall time [min]: 0.120 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.656082600727 CPU time [min]: 0.903 Wall time [min]: 0.124 RMS of [F,P]: 0.01988797157428 RMS of alpha difference density: 0.00144089235765 RMS of beta difference density: 0.00006319887811 Gap [au]: 0.00084723 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 23 IS -170.0162300888698041 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.910 Wall time [min]: 0.124 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.656887323239 CPU time [min]: 0.944 Wall time [min]: 0.128 RMS of [F,P]: 0.02076639191626 RMS of alpha difference density: 0.00116972696917 RMS of beta difference density: 0.00003961103824 Gap [au]: 0.00087108 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 24 IS -170.0153506453831653 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 0.953 Wall time [min]: 0.129 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.657543826218 CPU time [min]: 0.984 Wall time [min]: 0.133 RMS of [F,P]: 0.02147978398434 RMS of alpha difference density: 0.00100712690518 RMS of beta difference density: 0.00002512601537 Gap [au]: 0.00089809 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 25 IS -170.0146027393888630 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 0.994 Wall time [min]: 0.133 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.658115264783 CPU time [min]: 1.025 Wall time [min]: 0.137 RMS of [F,P]: 0.02209665926359 RMS of alpha difference density: 0.00091768636078 RMS of beta difference density: 0.00001598996674 Gap [au]: 0.00092819 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 26 IS -170.0139315132657032 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 1.033 Wall time [min]: 0.138 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.658643666124 CPU time [min]: 1.065 Wall time [min]: 0.142 RMS of [F,P]: 0.02266244588094 RMS of alpha difference density: 0.00088015349440 RMS of beta difference density: 0.00001245147273 Gap [au]: 0.00096173 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 27 IS -170.0132957291173170 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 1.075 Wall time [min]: 0.143 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.659158529805 CPU time [min]: 1.105 Wall time [min]: 0.146 RMS of [F,P]: 0.02320884974459 RMS of alpha difference density: 0.00088045991202 RMS of beta difference density: 0.00001443721224 Gap [au]: 0.00099908 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 28 IS -170.0126632687181143 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 1.115 Wall time [min]: 0.147 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.659681177072 CPU time [min]: 1.146 Wall time [min]: 0.151 RMS of [F,P]: 0.02375859948611 RMS of alpha difference density: 0.00090682497624 RMS of beta difference density: 0.00001873872288 Gap [au]: 0.00104029 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 29 IS -170.0120084892632804 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 1.158 Wall time [min]: 0.152 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.660226052722 CPU time [min]: 1.186 Wall time [min]: 0.156 RMS of [F,P]: 0.02432696599075 RMS of alpha difference density: 0.00094311702439 RMS of beta difference density: 0.00002347316449 Gap [au]: 0.00108411 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 30 IS -170.0113119580946375 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 1.193 Wall time [min]: 0.156 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.660797801305 CPU time [min]: 1.227 Wall time [min]: 0.160 RMS of [F,P]: 0.02491899666847 RMS of alpha difference density: 0.00095942586755 RMS of beta difference density: 0.00002869340078 Gap [au]: 0.00112617 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 31 IS -170.0105651633001287 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 1.236 Wall time [min]: 0.161 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.661382384073 CPU time [min]: 1.267 Wall time [min]: 0.165 RMS of [F,P]: 0.02552086157142 RMS of alpha difference density: 0.00090502835443 RMS of beta difference density: 0.00003533667109 Gap [au]: 0.00115704 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 32 IS -170.0097836729569281 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 1.278 Wall time [min]: 0.166 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.661933963048 CPU time [min]: 1.307 Wall time [min]: 0.169 RMS of [F,P]: 0.02608707103325 RMS of alpha difference density: 0.00074310033303 RMS of beta difference density: 0.00004268490596 Gap [au]: 0.00116695 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 33 IS -170.0090280086055259 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 1.314 Wall time [min]: 0.170 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.662384941805 CPU time [min]: 1.348 Wall time [min]: 0.174 RMS of [F,P]: 0.02655038552224 RMS of alpha difference density: 0.00052726380989 RMS of beta difference density: 0.00004651516431 Gap [au]: 0.00115964 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 34 IS -170.0083950335747431 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 1.360 Wall time [min]: 0.175 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.662704789425 CPU time [min]: 1.388 Wall time [min]: 0.178 RMS of [F,P]: 0.02687958623294 RMS of alpha difference density: 0.00034917308276 RMS of beta difference density: 0.00004625939044 Gap [au]: 0.00114826 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 35 IS -170.0079372970844531 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 1.397 Wall time [min]: 0.179 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.662921111106 CPU time [min]: 1.428 Wall time [min]: 0.183 RMS of [F,P]: 0.02710104590399 RMS of alpha difference density: 0.00022860151402 RMS of beta difference density: 0.00004522418471 Gap [au]: 0.00113863 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 36 IS -170.0076254091529506 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 1.437 Wall time [min]: 0.184 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663070191775 CPU time [min]: 1.469 Wall time [min]: 0.187 RMS of [F,P]: 0.02725104879596 RMS of alpha difference density: 0.00014844096089 RMS of beta difference density: 0.00004390436790 Gap [au]: 0.00113102 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 37 IS -170.0074120391326460 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 1.484 Wall time [min]: 0.189 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663174943167 CPU time [min]: 1.509 Wall time [min]: 0.192 RMS of [F,P]: 0.02735354410698 RMS of alpha difference density: 0.00009494777973 RMS of beta difference density: 0.00004164785519 Gap [au]: 0.00112506 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 38 IS -170.0072650072379759 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 1.516 Wall time [min]: 0.193 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663249350501 CPU time [min]: 1.550 Wall time [min]: 0.197 RMS of [F,P]: 0.02742371201888 RMS of alpha difference density: 0.00005911538334 RMS of beta difference density: 0.00003832463193 Gap [au]: 0.00112036 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 39 IS -170.0071635659595017 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 1.559 Wall time [min]: 0.198 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663302300844 CPU time [min]: 1.590 Wall time [min]: 0.201 RMS of [F,P]: 0.02747142110710 RMS of alpha difference density: 0.00003548580565 RMS of beta difference density: 0.00003430281143 Gap [au]: 0.00111667 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 40 IS -170.0070940598112088 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 1.599 Wall time [min]: 0.202 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663339958196 CPU time [min]: 1.633 Wall time [min]: 0.206 RMS of [F,P]: 0.02750352833996 RMS of alpha difference density: 0.00002026899109 RMS of beta difference density: 0.00002998611048 Gap [au]: 0.00111376 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 41 IS -170.0070468943115145 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 1.644 Wall time [min]: 0.207 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663366638103 CPU time [min]: 1.673 Wall time [min]: 0.211 RMS of [F,P]: 0.02752479602346 RMS of alpha difference density: 0.00001104014372 RMS of beta difference density: 0.00002570930848 Gap [au]: 0.00111148 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 42 IS -170.0070153500020069 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 1.681 Wall time [min]: 0.212 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663385431101 CPU time [min]: 1.714 Wall time [min]: 0.215 RMS of [F,P]: 0.02753857553571 RMS of alpha difference density: 0.00000643319460 RMS of beta difference density: 0.00002170173432 Gap [au]: 0.00110970 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 43 IS -170.0069946651867951 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 1.724 Wall time [min]: 0.216 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663398584723 CPU time [min]: 1.754 Wall time [min]: 0.220 RMS of [F,P]: 0.02754724539991 RMS of alpha difference density: 0.00000528374722 RMS of beta difference density: 0.00001807910951 Gap [au]: 0.00110831 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 44 IS -170.0069814398955828 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 1.761 Wall time [min]: 0.220 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663407706767 CPU time [min]: 1.795 Wall time [min]: 0.224 RMS of [F,P]: 0.02755245836871 RMS of alpha difference density: 0.00000551230511 RMS of beta difference density: 0.00001489613246 Gap [au]: 0.00110721 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 45 IS -170.0069732992240006 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 1.801 Wall time [min]: 0.225 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663413926378 CPU time [min]: 1.835 Wall time [min]: 0.229 RMS of [F,P]: 0.02755533709699 RMS of alpha difference density: 0.00000571442709 RMS of beta difference density: 0.00001216081447 Gap [au]: 0.00110636 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 46 IS -170.0069686216017146 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 1.843 Wall time [min]: 0.229 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663418090083 CPU time [min]: 1.875 Wall time [min]: 0.233 RMS of [F,P]: 0.02755668845552 RMS of alpha difference density: 0.00000552864308 RMS of beta difference density: 0.00000986389787 Gap [au]: 0.00110570 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 47 IS -170.0069662351673401 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 1.883 Wall time [min]: 0.234 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663420875635 CPU time [min]: 1.916 Wall time [min]: 0.237 RMS of [F,P]: 0.02755713383990 RMS of alpha difference density: 0.00000519101012 RMS of beta difference density: 0.00000793524918 Gap [au]: 0.00110518 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 48 IS -170.0069652324408196 [AU] ====================================================================== ITERATION STEP 49 CPU time [min]: 1.927 Wall time [min]: 0.238 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663422646695 CPU time [min]: 1.956 Wall time [min]: 0.242 RMS of [F,P]: 0.02755698038538 RMS of alpha difference density: 0.00000464193176 RMS of beta difference density: 0.00000635812098 Gap [au]: 0.00110479 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 49 IS -170.0069651606349339 [AU] ====================================================================== ITERATION STEP 50 CPU time [min]: 1.964 Wall time [min]: 0.243 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423771278 CPU time [min]: 1.996 Wall time [min]: 0.247 RMS of [F,P]: 0.02755653399875 RMS of alpha difference density: 0.00000409306812 RMS of beta difference density: 0.00000506020805 Gap [au]: 0.00110448 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 50 IS -170.0069655672479030 [AU] ====================================================================== ITERATION STEP 51 CPU time [min]: 2.006 Wall time [min]: 0.247 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424425500 CPU time [min]: 2.037 Wall time [min]: 0.251 RMS of [F,P]: 0.02755591623737 RMS of alpha difference density: 0.00000352125903 RMS of beta difference density: 0.00000401095582 Gap [au]: 0.00110425 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 51 IS -170.0069662679879627 [AU] ====================================================================== ITERATION STEP 52 CPU time [min]: 2.054 Wall time [min]: 0.253 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424779074 CPU time [min]: 2.077 Wall time [min]: 0.256 RMS of [F,P]: 0.02755524633599 RMS of alpha difference density: 0.00000307722470 RMS of beta difference density: 0.00000315504558 Gap [au]: 0.00110405 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 52 IS -170.0069670824684067 [AU] ====================================================================== ITERATION STEP 53 CPU time [min]: 2.098 Wall time [min]: 0.258 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424870859 CPU time [min]: 2.117 Wall time [min]: 0.262 RMS of [F,P]: 0.02755452122607 RMS of alpha difference density: 0.00000250656647 RMS of beta difference density: 0.00000249372426 Gap [au]: 0.00110392 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 53 IS -170.0069680086290020 [AU] ====================================================================== ITERATION STEP 54 CPU time [min]: 2.124 Wall time [min]: 0.262 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424903138 CPU time [min]: 2.158 Wall time [min]: 0.266 RMS of [F,P]: 0.02755390015062 RMS of alpha difference density: 0.00000204358198 RMS of beta difference density: 0.00000195883148 Gap [au]: 0.00110381 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 54 IS -170.0069688090902673 [AU] ====================================================================== ITERATION STEP 55 CPU time [min]: 2.166 Wall time [min]: 0.267 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424885735 CPU time [min]: 2.198 Wall time [min]: 0.271 RMS of [F,P]: 0.02755336440423 RMS of alpha difference density: 0.00000177593560 RMS of beta difference density: 0.00000151783917 Gap [au]: 0.00110372 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 55 IS -170.0069695066232498 [AU] ====================================================================== ITERATION STEP 56 CPU time [min]: 2.209 Wall time [min]: 0.272 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424754518 CPU time [min]: 2.239 Wall time [min]: 0.275 RMS of [F,P]: 0.02755282677227 RMS of alpha difference density: 0.00000145364436 RMS of beta difference density: 0.00000118447780 Gap [au]: 0.00110365 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 56 IS -170.0069702240081995 [AU] ====================================================================== ITERATION STEP 57 CPU time [min]: 2.249 Wall time [min]: 0.276 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424612623 CPU time [min]: 2.279 Wall time [min]: 0.280 RMS of [F,P]: 0.02755236415354 RMS of alpha difference density: 0.00000116143983 RMS of beta difference density: 0.00000092422738 Gap [au]: 0.00110360 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 57 IS -170.0069708457814670 [AU] ====================================================================== ITERATION STEP 58 CPU time [min]: 2.293 Wall time [min]: 0.281 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424486925 CPU time [min]: 2.319 Wall time [min]: 0.285 RMS of [F,P]: 0.02755198610261 RMS of alpha difference density: 0.00000084935150 RMS of beta difference density: 0.00000072741883 Gap [au]: 0.00110358 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 58 IS -170.0069713555062094 [AU] ====================================================================== ITERATION STEP 59 CPU time [min]: 2.328 Wall time [min]: 0.286 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424429444 CPU time [min]: 2.360 Wall time [min]: 0.290 RMS of [F,P]: 0.02755172965305 RMS of alpha difference density: 0.00000075044127 RMS of beta difference density: 0.00000055266366 Gap [au]: 0.00110354 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 59 IS -170.0069716972281526 [AU] ====================================================================== ITERATION STEP 60 CPU time [min]: 2.374 Wall time [min]: 0.291 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424320435 CPU time [min]: 2.400 Wall time [min]: 0.294 RMS of [F,P]: 0.02755146851916 RMS of alpha difference density: 0.00000068934474 RMS of beta difference density: 0.00000041644482 Gap [au]: 0.00110351 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 60 IS -170.0069720528433095 [AU] ====================================================================== ITERATION STEP 61 CPU time [min]: 2.410 Wall time [min]: 0.295 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424162743 CPU time [min]: 2.441 Wall time [min]: 0.299 RMS of [F,P]: 0.02755119340359 RMS of alpha difference density: 0.00000041647996 RMS of beta difference density: 0.00000033972940 Gap [au]: 0.00110351 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 61 IS -170.0069724338669062 [AU] ====================================================================== ITERATION STEP 62 CPU time [min]: 2.454 Wall time [min]: 0.300 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424125387 CPU time [min]: 2.481 Wall time [min]: 0.304 RMS of [F,P]: 0.02755106115769 RMS of alpha difference density: 0.00000045000010 RMS of beta difference density: 0.00000024535089 Gap [au]: 0.00110348 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 62 IS -170.0069726113912338 [AU] ====================================================================== ITERATION STEP 63 CPU time [min]: 2.490 Wall time [min]: 0.305 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424005841 CPU time [min]: 2.521 Wall time [min]: 0.308 RMS of [F,P]: 0.02755087182733 RMS of alpha difference density: 0.00000025216329 RMS of beta difference density: 0.00000020355777 Gap [au]: 0.00110348 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 63 IS -170.0069728753503568 [AU] ====================================================================== ITERATION STEP 64 CPU time [min]: 2.537 Wall time [min]: 0.310 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423982312 CPU time [min]: 2.562 Wall time [min]: 0.314 RMS of [F,P]: 0.02755079090533 RMS of alpha difference density: 0.00000023252753 RMS of beta difference density: 0.00000015029075 Gap [au]: 0.00110347 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 64 IS -170.0069729840982973 [AU] ====================================================================== ITERATION STEP 65 CPU time [min]: 2.569 Wall time [min]: 0.314 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423936051 CPU time [min]: 2.602 Wall time [min]: 0.318 RMS of [F,P]: 0.02755070200328 RMS of alpha difference density: 0.00000016542869 RMS of beta difference density: 0.00000011624097 Gap [au]: 0.00110347 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 65 IS -170.0069731066094221 [AU] ====================================================================== ITERATION STEP 66 CPU time [min]: 2.609 Wall time [min]: 0.319 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423909511 CPU time [min]: 2.643 Wall time [min]: 0.322 RMS of [F,P]: 0.02755064252288 RMS of alpha difference density: 0.00000016119326 RMS of beta difference density: 0.00000008416303 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 66 IS -170.0069731880404902 [AU] ====================================================================== ITERATION STEP 67 CPU time [min]: 2.660 Wall time [min]: 0.324 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423865024 CPU time [min]: 2.683 Wall time [min]: 0.328 RMS of [F,P]: 0.02755057325851 RMS of alpha difference density: 0.00000014758571 RMS of beta difference density: 0.00000006275578 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 67 IS -170.0069732848097033 [AU] ====================================================================== ITERATION STEP 68 CPU time [min]: 2.691 Wall time [min]: 0.328 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423814979 CPU time [min]: 2.723 Wall time [min]: 0.332 RMS of [F,P]: 0.02755050431609 RMS of alpha difference density: 0.00000005006570 RMS of beta difference density: 0.00000005701370 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 68 IS -170.0069733818984616 [AU] ====================================================================== ITERATION STEP 69 CPU time [min]: 2.736 Wall time [min]: 0.333 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423821340 CPU time [min]: 2.764 Wall time [min]: 0.337 RMS of [F,P]: 0.02755049473370 RMS of alpha difference density: 0.00000007735392 RMS of beta difference density: 0.00000003572666 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 69 IS -170.0069733934495844 [AU] ====================================================================== ITERATION STEP 70 CPU time [min]: 2.772 Wall time [min]: 0.338 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423797192 CPU time [min]: 2.804 Wall time [min]: 0.341 RMS of [F,P]: 0.02755045982855 RMS of alpha difference density: 0.00000004015586 RMS of beta difference density: 0.00000003137555 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 70 IS -170.0069734425494516 [AU] ====================================================================== ITERATION STEP 71 CPU time [min]: 2.813 Wall time [min]: 0.342 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423792764 CPU time [min]: 2.844 Wall time [min]: 0.346 RMS of [F,P]: 0.02755044655973 RMS of alpha difference density: 0.00000005521115 RMS of beta difference density: 0.00000002076200 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 71 IS -170.0069734604713574 [AU] ====================================================================== ITERATION STEP 72 CPU time [min]: 2.854 Wall time [min]: 0.347 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423772092 CPU time [min]: 2.885 Wall time [min]: 0.351 RMS of [F,P]: 0.02755041980728 RMS of alpha difference density: 0.00000005127454 RMS of beta difference density: 0.00000001507163 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 72 IS -170.0069734983167677 [AU] ====================================================================== ITERATION STEP 73 CPU time [min]: 2.894 Wall time [min]: 0.351 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423750492 CPU time [min]: 2.925 Wall time [min]: 0.355 RMS of [F,P]: 0.02755039327949 RMS of alpha difference density: 0.00000001716255 RMS of beta difference density: 0.00000001942454 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 73 IS -170.0069735360143000 [AU] ====================================================================== ITERATION STEP 74 CPU time [min]: 2.941 Wall time [min]: 0.357 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423773094 CPU time [min]: 2.966 Wall time [min]: 0.360 RMS of [F,P]: 0.02755041134094 RMS of alpha difference density: 0.00000001375957 RMS of beta difference density: 0.00000000988251 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 74 IS -170.0069735092069152 [AU] ====================================================================== ITERATION STEP 75 CPU time [min]: 2.986 Wall time [min]: 0.362 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423770991 CPU time [min]: 3.006 Wall time [min]: 0.366 RMS of [F,P]: 0.02755040637649 RMS of alpha difference density: 0.00000005523927 RMS of beta difference density: 0.00000000204472 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 75 IS -170.0069735159640345 [AU] ====================================================================== ITERATION STEP 76 CPU time [min]: 3.015 Wall time [min]: 0.367 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423737883 CPU time [min]: 3.046 Wall time [min]: 0.370 RMS of [F,P]: 0.02755037211168 RMS of alpha difference density: 0.00000000225987 RMS of beta difference density: 0.00000000857869 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 76 IS -170.0069735654507781 [AU] ====================================================================== ITERATION STEP 77 CPU time [min]: 3.054 Wall time [min]: 0.371 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423744280 CPU time [min]: 3.087 Wall time [min]: 0.375 RMS of [F,P]: 0.02755037591582 RMS of alpha difference density: 0.00000002545111 RMS of beta difference density: 0.00000000883484 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 77 IS -170.0069735594869371 [AU] ====================================================================== ITERATION STEP 78 CPU time [min]: 3.094 Wall time [min]: 0.375 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423765260 CPU time [min]: 3.133 Wall time [min]: 0.380 RMS of [F,P]: 0.02755039532644 RMS of alpha difference density: 0.00000002844223 RMS of beta difference density: 0.00000000565291 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 78 IS -170.0069735311612646 [AU] ====================================================================== ITERATION STEP 79 CPU time [min]: 3.140 Wall time [min]: 0.380 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423786247 CPU time [min]: 3.173 Wall time [min]: 0.384 RMS of [F,P]: 0.02755041523482 RMS of alpha difference density: 0.00000006970594 RMS of beta difference density: 0.00000000796523 Gap [au]: 0.00110344 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 79 IS -170.0069735022158852 [AU] ====================================================================== ITERATION STEP 80 CPU time [min]: 3.187 Wall time [min]: 0.385 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423738677 CPU time [min]: 3.213 Wall time [min]: 0.389 RMS of [F,P]: 0.02755036873601 RMS of alpha difference density: 0.00000002772927 RMS of beta difference density: 0.00000000633813 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 80 IS -170.0069735697425983 [AU] ====================================================================== ITERATION STEP 81 CPU time [min]: 3.236 Wall time [min]: 0.391 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423759885 CPU time [min]: 3.254 Wall time [min]: 0.395 RMS of [F,P]: 0.02755038823414 RMS of alpha difference density: 0.00000002685717 RMS of beta difference density: 0.00000000237510 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 81 IS -170.0069735412337195 [AU] ====================================================================== ITERATION STEP 82 CPU time [min]: 3.271 Wall time [min]: 0.396 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423742094 CPU time [min]: 3.294 Wall time [min]: 0.400 RMS of [F,P]: 0.02755037057089 RMS of alpha difference density: 0.00000001389778 RMS of beta difference density: 0.00000000289733 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 82 IS -170.0069735668091084 [AU] ====================================================================== ITERATION STEP 83 CPU time [min]: 3.305 Wall time [min]: 0.401 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423752546 CPU time [min]: 3.334 Wall time [min]: 0.405 RMS of [F,P]: 0.02755038036344 RMS of alpha difference density: 0.00000000680495 RMS of beta difference density: 0.00000000075403 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 83 IS -170.0069735525503631 [AU] ====================================================================== ITERATION STEP 84 CPU time [min]: 3.346 Wall time [min]: 0.406 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423748094 CPU time [min]: 3.375 Wall time [min]: 0.410 RMS of [F,P]: 0.02755037616544 RMS of alpha difference density: 0.00000001849863 RMS of beta difference density: 0.00000000111911 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 84 IS -170.0069735586677382 [AU] ====================================================================== ITERATION STEP 85 CPU time [min]: 3.383 Wall time [min]: 0.410 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423736057 CPU time [min]: 3.415 Wall time [min]: 0.414 RMS of [F,P]: 0.02755036430763 RMS of alpha difference density: 0.00000000062340 RMS of beta difference density: 0.00000000065419 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 85 IS -170.0069735758890204 [AU] ====================================================================== ITERATION STEP 86 CPU time [min]: 3.429 Wall time [min]: 0.415 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423736889 CPU time [min]: 3.456 Wall time [min]: 0.419 RMS of [F,P]: 0.02755036476521 RMS of alpha difference density: 0.00000001045743 RMS of beta difference density: 0.00000000311387 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 86 IS -170.0069735752475140 [AU] ====================================================================== ITERATION STEP 87 CPU time [min]: 3.462 Wall time [min]: 0.420 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423745044 CPU time [min]: 3.496 Wall time [min]: 0.423 RMS of [F,P]: 0.02755037244324 RMS of alpha difference density: 0.00000003318178 RMS of beta difference density: 0.00000000445788 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 87 IS -170.0069735640016688 [AU] ====================================================================== ITERATION STEP 88 CPU time [min]: 3.504 Wall time [min]: 0.424 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423722194 CPU time [min]: 3.537 Wall time [min]: 0.428 RMS of [F,P]: 0.02755035007158 RMS of alpha difference density: 0.00000001310208 RMS of beta difference density: 0.00000000290653 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 88 IS -170.0069735964930828 [AU] ====================================================================== ITERATION STEP 89 CPU time [min]: 3.544 Wall time [min]: 0.428 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423732126 CPU time [min]: 3.577 Wall time [min]: 0.432 RMS of [F,P]: 0.02755035934822 RMS of alpha difference density: 0.00000001701782 RMS of beta difference density: 0.00000000206985 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 89 IS -170.0069735829599722 [AU] ====================================================================== ITERATION STEP 90 CPU time [min]: 3.589 Wall time [min]: 0.433 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423720499 CPU time [min]: 3.617 Wall time [min]: 0.437 RMS of [F,P]: 0.02755034809505 RMS of alpha difference density: 0.00000003104669 RMS of beta difference density: 0.00000000490243 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 90 IS -170.0069735993550353 [AU] ====================================================================== ITERATION STEP 91 CPU time [min]: 3.626 Wall time [min]: 0.438 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423742667 CPU time [min]: 3.662 Wall time [min]: 0.442 RMS of [F,P]: 0.02755036917910 RMS of alpha difference density: 0.00000001123773 RMS of beta difference density: 0.00000000199055 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 91 IS -170.0069735686175250 [AU] ====================================================================== ITERATION STEP 92 CPU time [min]: 3.672 Wall time [min]: 0.443 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423734389 CPU time [min]: 3.702 Wall time [min]: 0.447 RMS of [F,P]: 0.02755036151713 RMS of alpha difference density: 0.00000000561540 RMS of beta difference density: 0.00000000215830 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 92 IS -170.0069735798153943 [AU] ====================================================================== ITERATION STEP 93 CPU time [min]: 3.719 Wall time [min]: 0.448 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423730199 CPU time [min]: 3.742 Wall time [min]: 0.452 RMS of [F,P]: 0.02755035725882 RMS of alpha difference density: 0.00000000652636 RMS of beta difference density: 0.00000000109058 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 93 IS -170.0069735860364233 [AU] ====================================================================== ITERATION STEP 94 CPU time [min]: 3.760 Wall time [min]: 0.453 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423725873 CPU time [min]: 3.783 Wall time [min]: 0.457 RMS of [F,P]: 0.02755035277856 RMS of alpha difference density: 0.00000003042312 RMS of beta difference density: 0.00000000444190 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 94 IS -170.0069735924697909 [AU] ====================================================================== ITERATION STEP 95 CPU time [min]: 3.791 Wall time [min]: 0.458 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423747024 CPU time [min]: 3.823 Wall time [min]: 0.462 RMS of [F,P]: 0.02755037351935 RMS of alpha difference density: 0.00000004434372 RMS of beta difference density: 0.00000000539796 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 95 IS -170.0069735623654879 [AU] ====================================================================== ITERATION STEP 96 CPU time [min]: 3.833 Wall time [min]: 0.462 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423776870 CPU time [min]: 3.864 Wall time [min]: 0.466 RMS of [F,P]: 0.02755040322476 RMS of alpha difference density: 0.00000003849204 RMS of beta difference density: 0.00000000652582 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 96 IS -170.0069735193371230 [AU] ====================================================================== ITERATION STEP 97 CPU time [min]: 3.874 Wall time [min]: 0.467 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423749023 CPU time [min]: 3.904 Wall time [min]: 0.471 RMS of [F,P]: 0.02755037668146 RMS of alpha difference density: 0.00000005876521 RMS of beta difference density: 0.00000000758729 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 97 IS -170.0069735579517101 [AU] ====================================================================== ITERATION STEP 98 CPU time [min]: 3.915 Wall time [min]: 0.472 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423789688 CPU time [min]: 3.944 Wall time [min]: 0.476 RMS of [F,P]: 0.02755041627820 RMS of alpha difference density: 0.00000007465149 RMS of beta difference density: 0.00000001072050 Gap [au]: 0.00110344 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 98 IS -170.0069735004652216 [AU] ====================================================================== ITERATION STEP 99 CPU time [min]: 3.962 Wall time [min]: 0.477 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423736797 CPU time [min]: 3.985 Wall time [min]: 0.481 RMS of [F,P]: 0.02755036600259 RMS of alpha difference density: 0.00000003554608 RMS of beta difference density: 0.00000000624920 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 99 IS -170.0069735737233714 [AU] ====================================================================== ITERATION STEP 100 CPU time [min]: 4.005 Wall time [min]: 0.483 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423762792 CPU time [min]: 4.025 Wall time [min]: 0.486 RMS of [F,P]: 0.02755039003808 RMS of alpha difference density: 0.00000000187863 RMS of beta difference density: 0.00000000156905 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 100 IS -170.0069735385487775 [AU] ====================================================================== ITERATION STEP 101 CPU time [min]: 4.036 Wall time [min]: 0.487 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423760876 CPU time [min]: 4.066 Wall time [min]: 0.491 RMS of [F,P]: 0.02755038825479 RMS of alpha difference density: 0.00000005189984 RMS of beta difference density: 0.00000000676245 Gap [au]: 0.00110344 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 101 IS -170.0069735411834699 [AU] ====================================================================== ITERATION STEP 102 CPU time [min]: 4.074 Wall time [min]: 0.492 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423725007 CPU time [min]: 4.106 Wall time [min]: 0.496 RMS of [F,P]: 0.02755035320868 RMS of alpha difference density: 0.00000000779638 RMS of beta difference density: 0.00000000314485 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 102 IS -170.0069735920218363 [AU] ====================================================================== ITERATION STEP 103 CPU time [min]: 4.116 Wall time [min]: 0.497 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423731595 CPU time [min]: 4.146 Wall time [min]: 0.500 RMS of [F,P]: 0.02755035940273 RMS of alpha difference density: 0.00000002310335 RMS of beta difference density: 0.00000000396162 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 103 IS -170.0069735830097954 [AU] ====================================================================== ITERATION STEP 104 CPU time [min]: 4.156 Wall time [min]: 0.501 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423748357 CPU time [min]: 4.187 Wall time [min]: 0.505 RMS of [F,P]: 0.02755037526072 RMS of alpha difference density: 0.00000001586675 RMS of beta difference density: 0.00000000226910 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 104 IS -170.0069735598868021 [AU] ====================================================================== ITERATION STEP 105 CPU time [min]: 4.195 Wall time [min]: 0.506 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423759300 CPU time [min]: 4.227 Wall time [min]: 0.509 RMS of [F,P]: 0.02755038583584 RMS of alpha difference density: 0.00000000246138 RMS of beta difference density: 0.00000000149002 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 105 IS -170.0069735444344872 [AU] ====================================================================== ITERATION STEP 106 CPU time [min]: 4.234 Wall time [min]: 0.510 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423756894 CPU time [min]: 4.268 Wall time [min]: 0.514 RMS of [F,P]: 0.02755038410385 RMS of alpha difference density: 0.00000001486778 RMS of beta difference density: 0.00000000228323 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 106 IS -170.0069735470904106 [AU] ====================================================================== ITERATION STEP 107 CPU time [min]: 4.274 Wall time [min]: 0.514 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423746307 CPU time [min]: 4.308 Wall time [min]: 0.518 RMS of [F,P]: 0.02755037395139 RMS of alpha difference density: 0.00000006264933 RMS of beta difference density: 0.00000000818685 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 107 IS -170.0069735618575351 [AU] ====================================================================== ITERATION STEP 108 CPU time [min]: 4.316 Wall time [min]: 0.519 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423789789 CPU time [min]: 4.349 Wall time [min]: 0.523 RMS of [F,P]: 0.02755041605472 RMS of alpha difference density: 0.00000003339902 RMS of beta difference density: 0.00000000652227 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 108 IS -170.0069735006600808 [AU] ====================================================================== ITERATION STEP 109 CPU time [min]: 4.358 Wall time [min]: 0.523 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423765095 CPU time [min]: 4.389 Wall time [min]: 0.527 RMS of [F,P]: 0.02755039284132 RMS of alpha difference density: 0.00000003158250 RMS of beta difference density: 0.00000000388939 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 109 IS -170.0069735345338700 [AU] ====================================================================== ITERATION STEP 110 CPU time [min]: 4.410 Wall time [min]: 0.529 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423743327 CPU time [min]: 4.429 Wall time [min]: 0.533 RMS of [F,P]: 0.02755037159126 RMS of alpha difference density: 0.00000004046286 RMS of beta difference density: 0.00000000365447 Gap [au]: 0.00110344 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 110 IS -170.0069735653671614 [AU] ====================================================================== ITERATION STEP 111 CPU time [min]: 4.444 Wall time [min]: 0.534 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423716451 CPU time [min]: 4.470 Wall time [min]: 0.538 RMS of [F,P]: 0.02755034488194 RMS of alpha difference density: 0.00000000397760 RMS of beta difference density: 0.00000000208808 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 111 IS -170.0069736040314297 [AU] ====================================================================== ITERATION STEP 112 CPU time [min]: 4.478 Wall time [min]: 0.538 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423715486 CPU time [min]: 4.510 Wall time [min]: 0.542 RMS of [F,P]: 0.02755034324429 RMS of alpha difference density: 0.00000006180222 RMS of beta difference density: 0.00000000874542 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 112 IS -170.0069736062928598 [AU] ====================================================================== ITERATION STEP 113 CPU time [min]: 4.518 Wall time [min]: 0.543 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423759008 CPU time [min]: 4.550 Wall time [min]: 0.547 RMS of [F,P]: 0.02755038516271 RMS of alpha difference density: 0.00000000778945 RMS of beta difference density: 0.00000000067913 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 113 IS -170.0069735453720625 [AU] ====================================================================== ITERATION STEP 114 CPU time [min]: 4.565 Wall time [min]: 0.548 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423763443 CPU time [min]: 4.591 Wall time [min]: 0.552 RMS of [F,P]: 0.02755039010642 RMS of alpha difference density: 0.00000000129552 RMS of beta difference density: 0.00000000093130 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 114 IS -170.0069735383139573 [AU] ====================================================================== ITERATION STEP 115 CPU time [min]: 4.599 Wall time [min]: 0.552 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423761948 CPU time [min]: 4.631 Wall time [min]: 0.556 RMS of [F,P]: 0.02755038911625 RMS of alpha difference density: 0.00000000699482 RMS of beta difference density: 0.00000000031175 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 115 IS -170.0069735397905504 [AU] ====================================================================== ITERATION STEP 116 CPU time [min]: 4.649 Wall time [min]: 0.558 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423766347 CPU time [min]: 4.671 Wall time [min]: 0.561 RMS of [F,P]: 0.02755039340559 RMS of alpha difference density: 0.00000000013475 RMS of beta difference density: 0.00000000071684 Gap [au]: 0.00110345 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 116 IS -170.0069735335840164 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 5 2 2 0 FINAL BETA OCC: 5 2 1 0 ***FINAL KOHN-SHAM ENERGY: -170.0069735335840164 [AU] Expectation value of S^2: 0.7537 Average multiplicity: 2.0037 Calculating reference energy with Kohn-Sham orbitals... Reference energy: -171.7800219499630145 [AU] Printing Fock-matrix built from KS orbitals for CCSD calculation. CPU time [min]: 4.707 Wall time [min]: 0.565 Calculating rSE correction... rSE correction: -0.0159301468106336 [AU] CPU time [min]: 4.707 Wall time [min]: 0.565 ************************ 2021-11-25 14:19:59 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Nov 25 14:19:59 CST 2021 Allocated memory: 100000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 10 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 10 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 10 1 integral transformation ======================================== Thu Nov 25 14:20:00 CST 2021 ovirt terminated normally ************************ 2021-11-25 14:20:00 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 1.8886E+04 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 0.7 Number of intermediates: 161 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 0.1 ************************ 2021-11-25 14:20:03 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 20 Number of alpha electrons: 9 Number of beta electrons: 8 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 3 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 11 Number of 2 -fold excitations: 51 Total number of configurations: 63 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.6 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.9171 0.9171 Integer: 1.3653 Total: 2.2823 2.2823 ************************ 2021-11-25 14:20:03 ************************* Executing mrcc... ********************************************************************** CCSD analytic gradient calculation OpenMP parallel version is running. Number of CPU cores: 12 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 20 Number of alpha electrons: 9 Number of beta electrons: 8 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 3 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 11 Number of 2-fold excitations: 51 Total number of determinants: 63 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.6 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -171.776226901836 Length of property integral file (Mbytes): 0.4 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: -0.147834193154 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.37875916 CPU time [min]: 0.061 Wall time [min]: 0.006 Iteration 1 CC energy: -171.84549560 Energy decrease: 0.06926870 ====================================================================== Norm of residual vector: 0.09792950 CPU time [min]: 0.063 Wall time [min]: 0.006 Iteration 2 CC energy: -171.85714712 Energy decrease: 0.01165152 ====================================================================== Norm of residual vector: 0.03869022 CPU time [min]: 0.065 Wall time [min]: 0.006 Iteration 3 CC energy: -171.86235265 Energy decrease: 0.00520553 ====================================================================== Norm of residual vector: 0.01490538 CPU time [min]: 0.068 Wall time [min]: 0.006 Iteration 4 CC energy: -171.86358169 Energy decrease: 0.00122905 ====================================================================== Norm of residual vector: 0.00605577 CPU time [min]: 0.070 Wall time [min]: 0.006 Iteration 5 CC energy: -171.86409068 Energy decrease: 0.00050899 ====================================================================== Norm of residual vector: 0.00206432 CPU time [min]: 0.072 Wall time [min]: 0.007 Iteration 6 CC energy: -171.86407406 Energy decrease: 0.00001662 ====================================================================== Norm of residual vector: 0.00089637 CPU time [min]: 0.074 Wall time [min]: 0.007 Iteration 7 CC energy: -171.86414987 Energy decrease: 0.00007581 ====================================================================== Norm of residual vector: 0.00030562 CPU time [min]: 0.076 Wall time [min]: 0.007 Iteration 8 CC energy: -171.86411651 Energy decrease: 0.00003336 ====================================================================== Norm of residual vector: 0.00013011 CPU time [min]: 0.078 Wall time [min]: 0.007 Iteration 9 CC energy: -171.86413711 Energy decrease: 0.00002060 ====================================================================== Norm of residual vector: 0.00005164 CPU time [min]: 0.085 Wall time [min]: 0.008 Iteration 10 CC energy: -171.86413004 Energy decrease: 0.00000707 ====================================================================== Norm of residual vector: 0.00001369 CPU time [min]: 0.087 Wall time [min]: 0.008 Iteration 11 CC energy: -171.86413165 Energy decrease: 0.00000160 ====================================================================== Norm of residual vector: 0.00000599 CPU time [min]: 0.089 Wall time [min]: 0.008 Iteration 12 CC energy: -171.86413070 Energy decrease: 0.00000094 ====================================================================== Norm of residual vector: 0.00000144 CPU time [min]: 0.092 Wall time [min]: 0.008 Iteration 13 CC energy: -171.86413051 Energy decrease: 0.00000019 ====================================================================== Norm of residual vector: 0.00000052 CPU time [min]: 0.094 Wall time [min]: 0.008 Iteration 14 CC energy: -171.86413061 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 0.00000011 CPU time [min]: 0.096 Wall time [min]: 0.009 Iteration 15 CC energy: -171.86413060 Energy decrease: 2.9010E-09 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 0.097 Wall time [min]: 0.009 Iteration 16 CC energy: -171.86413060 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 0.106 Wall time [min]: 0.009 Iteration 17 CC energy: -171.86413060 Energy decrease: 3.3961E-09 ====================================================================== Norm of residual vector: 3.9942E-09 CPU time [min]: 0.107 Wall time [min]: 0.010 Iteration 18 CC energy: -171.86413060 Energy decrease: 4.8828E-10 ====================================================================== Iteration has converged in 18 steps. Final results: Total CCSD energy [au]: -171.864130598926 Total MP2 energy [au]: -171.845495598737 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.38080372 CPU time [min]: 0.111 Wall time [min]: 0.010 Iteration 1 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.25052776 CPU time [min]: 0.114 Wall time [min]: 0.010 Iteration 2 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03616707 CPU time [min]: 0.117 Wall time [min]: 0.010 Iteration 3 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01433932 CPU time [min]: 0.120 Wall time [min]: 0.011 Iteration 4 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00634992 CPU time [min]: 0.123 Wall time [min]: 0.011 Iteration 5 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00166572 CPU time [min]: 0.126 Wall time [min]: 0.011 Iteration 6 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00045136 CPU time [min]: 0.129 Wall time [min]: 0.011 Iteration 7 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00008208 CPU time [min]: 0.132 Wall time [min]: 0.012 Iteration 8 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002356 CPU time [min]: 0.135 Wall time [min]: 0.012 Iteration 9 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000589 CPU time [min]: 0.138 Wall time [min]: 0.012 Iteration 10 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000187 CPU time [min]: 0.141 Wall time [min]: 0.012 Iteration 11 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000045 CPU time [min]: 0.144 Wall time [min]: 0.013 Iteration 12 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000010 CPU time [min]: 0.148 Wall time [min]: 0.013 Iteration 13 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.151 Wall time [min]: 0.013 Iteration 14 CI energy: -171.86413060 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -171.864130598926 Calculating reduced density-matrix for root 1... Components of dipole moment (unrelaxed) [au]: x= 0.00000000 y= 0.00000000 z= 0.11298442 Components of dipole moment (unrelaxed) [Debye]: x= 0.00000000 y= 0.00000000 z= 0.28717772 Total energy from RDM [au]: -171.864130599180 ************************ 2021-11-25 14:20:05 ************************* Executing prop... Allocation of 97.7 Gbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Kinetic energy [au]: 170.00173279 Nuclear attraction [au]: -467.07422346 Electron repulsion [au]: 97.13230402 Nuclear repulsion [au]: 28.16016471 Virial theorem (-V/T): 2.01046042 Dipole moment [au]: 0.26225688 x= 0.00000000 y= 0.00000000 z= -0.26225688 Dipole moment [Debye]: 0.66659039 x= 0.00000000 y= 0.00000000 z= -0.66659039 Quadrupole moment [au]: 0.43780566 0.00000000 0.00000000 0.00000000 -0.39921213 0.00000000 0.00000000 0.00000000 -0.03859353 Quadrupole moment [Debye*Ang]: 0.58886355 0.00000000 0.00000000 0.00000000 -0.53695393 0.00000000 0.00000000 0.00000000 -0.05190962 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= -0.31819293 -0.22647745 xyy= 0.00000000 0.00000000 xyz= 0.00000000 0.00000000 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= 1.30113918 0.92610064 yzz= 0.00000000 0.00000000 zzz= -0.98294625 -0.69962320 Calculation of CC first-order properties... Kinetic energy [au]: 169.96451681 Nuclear attraction [au]: -466.81992204 Electron repulsion [au]: 96.83110992 Nuclear repulsion [au]: 28.16016471 Virial theorem (-V/T): 2.01117653 Dipole moment [au]: 0.08249188 x= 0.00000000 y= 0.00000000 z= 0.08249188 Dipole moment [Debye]: 0.20967342 x= 0.00000000 y= 0.00000000 z= 0.20967342 Quadrupole moment [au]: 0.56733359 0.00000000 0.00000000 0.00000000 -0.28296993 0.00000000 0.00000000 0.00000000 -0.28436366 Quadrupole moment [Debye*Ang]: 0.76308303 0.00000000 0.00000000 0.00000000 -0.38060421 0.00000000 0.00000000 0.00000000 -0.38247882 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= -1.17298280 -0.83488388 xyy= 0.00000000 0.00000000 xyz= 0.00000000 0.00000000 xzz= 0.00000000 0.00000000 yyy= 0.00000000 0.00000000 yyz= 0.61100250 0.43488800 yzz= 0.00000000 0.00000000 zzz= 0.56198030 0.39999588 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integral gradients... CPU time [min]: 0.042 Wall time [min]: 0.009 Calculation of two-electron integrals... 8% done. 26% done. 100% done. CPU time [min]: 0.080 Wall time [min]: 0.012 Calculation of Cartesian gradient for atom 2 Calculation of one-electron integral gradients... CPU time [min]: 0.081 Wall time [min]: 0.012 Calculation of two-electron integrals... 8% done. 26% done. 100% done. CPU time [min]: 0.120 Wall time [min]: 0.016 Center Electric field [au] x y z 1 O 0.0000000000 0.0000000000 -0.2312884593 2 F 0.0000000000 0.0000000000 0.2585547612 Core Hamiltonian gradient [au]: 1 O 0.0000000000 0.0000000000 -22.5741082425 2 F 0.0000000000 0.0000000000 22.5741082425 Two-electron integral gradient [au]: 1 O 0.0000000000 0.0000000000 11.2670840384 2 F 0.0000000000 0.0000000000 -11.2670840384 Reorthonormalization gradient [au]: 1 O 0.0000000000 0.0000000000 -0.3143073730 2 F 0.0000000000 0.0000000000 0.3143073730 Nuclear repulsion gradient [au]: 1 O 0.0000000000 0.0000000000 11.0138177264 2 F 0.0000000000 0.0000000000 -11.0138177264 Molecular gradient [au]: 1 O 0.0000000000 0.0000000000 0.0211008953 2 F 0.0000000000 0.0000000000 -0.0211008953 ************************ 2021-11-25 14:20:06 ************************* Normal termination of mrcc. **********************************************************************