********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2016-08-31 18:25:14 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=cc-pVDZ calc=CISDTQ mem=700GB cctol=5 ccmaxit=999 scfmaxit=9999 geom O O 1 r1 O 2 r2 1 theta r1=2.28188 r2=3.75 theta=116.8 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvdz basopt=off 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=cisdtq ccmaxit=999 ccprog=mrcc cctol=5 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grtol=10 hamilton=dc iface=none intalg=auto itol=10 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=700gb molden=on mulmet=0 mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qmmm=off refdet=none rest=0 rgrid=log3 rohftype=standard scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=9999 scftype= scftol=6 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2016-08-31 18:25:14 ************************* Executing integ... Allocation of 700.0 Gbytes of memory... Number of atoms: 3 Charge: 0 Number of electrons: 24 Number of core electrons: 6 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 2 O 4.31212825 0.00000000 0.00000000 15.994915 8 3 O 7.50725976 6.32528528 0.00000000 15.994915 8 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 0.760551266540 0.075105855728 0.068355611621 Point group: Cs Computational point group: Cs Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 4.30055568 1.21354186 2 O 0.00000000 1.19408000 -1.77715353 3 O 0.00000000 -5.49463568 0.56361168 Nuclear repulsion energy [au]: 30.392632906115 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. 1 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 3 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] Total number of basis functions: 42 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.098 Character table for point group Cs: E Qh A' 1 1 A" 1 -1 Number of basis functions per irrep: A' 30 A" 12 Calculation of overlap integrals... CPU time [min]: 0.014 Wall time [min]: 0.103 Calculation of kinetic energy integrals... CPU time [min]: 0.020 Wall time [min]: 0.103 Calculation of nuclear attraction integrals... CPU time [min]: 0.020 Wall time [min]: 0.103 Calculation of prescreening integrals... CPU time [min]: 0.034 Wall time [min]: 0.103 Calculation of two-electron integrals... 1% done. 20% done. 61% done. 100% done. CPU time [min]: 0.126 Wall time [min]: 0.107 ************************ 2016-08-31 18:25:21 ************************* Executing scf... Allocation of 700.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.108 Wall time [min]: 0.015 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -223.0877502462184339 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.173 Wall time [min]: 0.018 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -223.7057816568537021 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.236 Wall time [min]: 0.021 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -223.7023755221304100 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.301 Wall time [min]: 0.024 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -223.7234547637505671 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.367 Wall time [min]: 0.026 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -223.7394828769370179 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.432 Wall time [min]: 0.029 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -223.7504489715442446 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.505 Wall time [min]: 0.032 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -223.7616048409636278 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.570 Wall time [min]: 0.035 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -223.7629617304423846 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.635 Wall time [min]: 0.038 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -223.7681659655531234 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.699 Wall time [min]: 0.041 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 10 IS -223.7716370019130068 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.757 Wall time [min]: 0.043 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 11 IS -223.7718733442144128 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.814 Wall time [min]: 0.046 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 12 IS -223.7718932500771700 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.878 Wall time [min]: 0.049 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 13 IS -223.7718944466918742 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.935 Wall time [min]: 0.051 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 14 IS -223.7718942505146060 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.992 Wall time [min]: 0.054 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 15 IS -223.7718959290287444 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.052 Wall time [min]: 0.056 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 16 IS -223.7718968735021576 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.109 Wall time [min]: 0.059 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 17 IS -223.7718970341726958 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 1.166 Wall time [min]: 0.061 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 18 IS -223.7718968276444969 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 1.223 Wall time [min]: 0.064 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 19 IS -223.7718969098539787 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 1.346 Wall time [min]: 0.069 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 20 IS -223.7718970407665893 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 1.403 Wall time [min]: 0.071 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 21 IS -223.7718970838655252 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 1.470 Wall time [min]: 0.074 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 22 IS -223.7718971105992409 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 1.527 Wall time [min]: 0.077 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 23 IS -223.7718971202801868 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 1.584 Wall time [min]: 0.079 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 24 IS -223.7718971242550197 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 1.641 Wall time [min]: 0.082 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 25 IS -223.7718971086083855 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 1.698 Wall time [min]: 0.084 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 26 IS -223.7718971240956876 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 1.763 Wall time [min]: 0.087 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 27 IS -223.7718970628914690 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 1.820 Wall time [min]: 0.089 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 28 IS -223.7718970801158775 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 1.877 Wall time [min]: 0.092 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 29 IS -223.7718971389599005 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 1.934 Wall time [min]: 0.094 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 30 IS -223.7718971220237449 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 1.991 Wall time [min]: 0.097 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 31 IS -223.7718971042553164 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 2.048 Wall time [min]: 0.099 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 32 IS -223.7718959358192024 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 2.105 Wall time [min]: 0.102 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 33 IS -223.7685240332922376 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 2.170 Wall time [min]: 0.105 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 34 IS -210.0095368429946916 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 2.229 Wall time [min]: 0.107 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 35 IS -57.3689710959698687 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 2.288 Wall time [min]: 0.110 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 36 IS -58.0895370607623249 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 2.345 Wall time [min]: 0.112 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 37 IS -197.9623709549101704 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 2.402 Wall time [min]: 0.115 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 38 IS -216.9094374334330269 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 2.459 Wall time [min]: 0.117 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 39 IS -223.3247665305995611 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 2.516 Wall time [min]: 0.120 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 40 IS -223.6521220457253207 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 2.581 Wall time [min]: 0.122 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 41 IS -222.7149003211905551 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 2.637 Wall time [min]: 0.125 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 42 IS -216.6853280757132723 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 2.697 Wall time [min]: 0.127 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 43 IS -177.7095760981496824 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 2.754 Wall time [min]: 0.130 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 44 IS -223.7494940264926981 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 2.813 Wall time [min]: 0.132 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 45 IS -223.7660028714626606 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 2.870 Wall time [min]: 0.135 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 46 IS -223.7722980562365365 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 2.927 Wall time [min]: 0.137 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 47 IS -223.7724031596280838 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 2.992 Wall time [min]: 0.140 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 48 IS -223.7722556886247389 [AU] ====================================================================== ITERATION STEP 49 CPU time [min]: 3.049 Wall time [min]: 0.143 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 49 IS -223.6393631487087532 [AU] ====================================================================== ITERATION STEP 50 CPU time [min]: 3.106 Wall time [min]: 0.145 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 50 IS -223.7584367266933612 [AU] ====================================================================== ITERATION STEP 51 CPU time [min]: 3.163 Wall time [min]: 0.148 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 51 IS -223.7718725438306251 [AU] ====================================================================== ITERATION STEP 52 CPU time [min]: 3.220 Wall time [min]: 0.150 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 52 IS -223.7718949301063276 [AU] ====================================================================== ITERATION STEP 53 CPU time [min]: 3.277 Wall time [min]: 0.153 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 53 IS -223.7718970390415620 [AU] ====================================================================== ITERATION STEP 54 CPU time [min]: 3.370 Wall time [min]: 0.157 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 54 IS -223.7718970475013123 [AU] ====================================================================== ITERATION STEP 55 CPU time [min]: 3.476 Wall time [min]: 0.161 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 55 IS -223.7718970786146997 [AU] ====================================================================== ITERATION STEP 56 CPU time [min]: 3.532 Wall time [min]: 0.164 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 56 IS -223.7718971463079072 [AU] ====================================================================== ITERATION STEP 57 CPU time [min]: 3.590 Wall time [min]: 0.166 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 57 IS -223.7718971977086539 [AU] ====================================================================== ITERATION STEP 58 CPU time [min]: 3.646 Wall time [min]: 0.169 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 58 IS -223.7718972102848625 [AU] ====================================================================== ITERATION STEP 59 CPU time [min]: 3.704 Wall time [min]: 0.171 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 59 IS -223.7718972137166702 [AU] ====================================================================== ITERATION STEP 60 CPU time [min]: 3.761 Wall time [min]: 0.174 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 60 IS -223.7718972341923802 [AU] ====================================================================== ITERATION STEP 61 CPU time [min]: 3.839 Wall time [min]: 0.177 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 61 IS -223.7718972212808239 [AU] ====================================================================== ITERATION STEP 62 CPU time [min]: 3.897 Wall time [min]: 0.179 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 62 IS -223.7718969259996697 [AU] ====================================================================== ITERATION STEP 63 CPU time [min]: 3.954 Wall time [min]: 0.182 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 63 IS -223.7718967474544627 [AU] ====================================================================== ITERATION STEP 64 CPU time [min]: 4.011 Wall time [min]: 0.184 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 64 IS -223.7718959197432582 [AU] ====================================================================== ITERATION STEP 65 CPU time [min]: 4.068 Wall time [min]: 0.187 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 65 IS -223.7718946292557121 [AU] ====================================================================== ITERATION STEP 66 CPU time [min]: 4.125 Wall time [min]: 0.189 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 66 IS -223.7718960012635989 [AU] ====================================================================== ITERATION STEP 67 CPU time [min]: 4.182 Wall time [min]: 0.192 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 67 IS -223.7673134423946806 [AU] ====================================================================== ITERATION STEP 68 CPU time [min]: 4.254 Wall time [min]: 0.195 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 68 IS -222.4249432089297329 [AU] ====================================================================== ITERATION STEP 69 CPU time [min]: 4.313 Wall time [min]: 0.197 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 69 IS -199.5640887660838985 [AU] ====================================================================== ITERATION STEP 70 CPU time [min]: 4.372 Wall time [min]: 0.200 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 70 IS -53.3872126451396980 [AU] ====================================================================== ITERATION STEP 71 CPU time [min]: 4.429 Wall time [min]: 0.203 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 71 IS -112.9948712844519036 [AU] ====================================================================== ITERATION STEP 72 CPU time [min]: 4.486 Wall time [min]: 0.205 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 72 IS -193.9534782650034117 [AU] ====================================================================== ITERATION STEP 73 CPU time [min]: 4.545 Wall time [min]: 0.208 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 73 IS -40.9552916391379540 [AU] ====================================================================== ITERATION STEP 74 CPU time [min]: 4.603 Wall time [min]: 0.210 ALPHA OCC: 11 1 BETA OCC: 11 1 ***HARTREE-FOCK ENERGY IN STEP 74 IS -216.0304015825853980 [AU] ====================================================================== ITERATION STEP 75 CPU time [min]: 4.670 Wall time [min]: 0.213 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 75 IS -221.7857938453014981 [AU] ====================================================================== ITERATION STEP 76 CPU time [min]: 4.727 Wall time [min]: 0.215 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 76 IS -215.0009483806584853 [AU] ====================================================================== ITERATION STEP 77 CPU time [min]: 4.786 Wall time [min]: 0.218 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 77 IS -172.7560096042118403 [AU] ====================================================================== ITERATION STEP 78 CPU time [min]: 4.843 Wall time [min]: 0.220 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 78 IS -217.0618554661178621 [AU] ====================================================================== ITERATION STEP 79 CPU time [min]: 4.900 Wall time [min]: 0.223 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 79 IS -217.2861773863393751 [AU] ====================================================================== ITERATION STEP 80 CPU time [min]: 4.957 Wall time [min]: 0.225 ALPHA OCC: 11 1 BETA OCC: 11 1 ***HARTREE-FOCK ENERGY IN STEP 80 IS -217.1826431913585225 [AU] ====================================================================== ITERATION STEP 81 CPU time [min]: 5.016 Wall time [min]: 0.228 ALPHA OCC: 11 1 BETA OCC: 11 1 ***HARTREE-FOCK ENERGY IN STEP 81 IS -220.5309818680029252 [AU] ====================================================================== ITERATION STEP 82 CPU time [min]: 5.080 Wall time [min]: 0.231 ALPHA OCC: 11 1 BETA OCC: 11 1 ***HARTREE-FOCK ENERGY IN STEP 82 IS -220.8672194685918271 [AU] ====================================================================== ITERATION STEP 83 CPU time [min]: 5.137 Wall time [min]: 0.233 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 83 IS -220.8861328615059563 [AU] ====================================================================== ITERATION STEP 84 CPU time [min]: 5.194 Wall time [min]: 0.236 ALPHA OCC: 8 4 BETA OCC: 8 4 ***HARTREE-FOCK ENERGY IN STEP 84 IS -194.5090885409836687 [AU] ====================================================================== ITERATION STEP 85 CPU time [min]: 5.253 Wall time [min]: 0.238 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 85 IS 33.3735925806590785 [AU] ====================================================================== ITERATION STEP 86 CPU time [min]: 5.310 Wall time [min]: 0.241 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 86 IS -195.4438256159165235 [AU] ====================================================================== ITERATION STEP 87 CPU time [min]: 5.367 Wall time [min]: 0.243 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 87 IS -199.3420720541567448 [AU] ====================================================================== ITERATION STEP 88 CPU time [min]: 5.463 Wall time [min]: 0.247 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 88 IS -37.8641613620577573 [AU] ====================================================================== ITERATION STEP 89 CPU time [min]: 5.568 Wall time [min]: 0.252 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 89 IS -62.2941009286124086 [AU] ====================================================================== ITERATION STEP 90 CPU time [min]: 5.627 Wall time [min]: 0.254 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 90 IS -194.3245813852245760 [AU] ====================================================================== ITERATION STEP 91 CPU time [min]: 5.684 Wall time [min]: 0.257 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 91 IS -194.9910862395453250 [AU] ====================================================================== ITERATION STEP 92 CPU time [min]: 5.741 Wall time [min]: 0.259 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 92 IS -192.8459970900362350 [AU] ====================================================================== ITERATION STEP 93 CPU time [min]: 5.800 Wall time [min]: 0.262 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 93 IS -195.3374674377180895 [AU] ====================================================================== ITERATION STEP 94 CPU time [min]: 5.857 Wall time [min]: 0.264 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 94 IS -193.5138165411293016 [AU] ====================================================================== ITERATION STEP 95 CPU time [min]: 5.923 Wall time [min]: 0.267 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 95 IS -148.5840061705941366 [AU] ====================================================================== ITERATION STEP 96 CPU time [min]: 5.980 Wall time [min]: 0.270 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 96 IS -172.5372138656385914 [AU] ====================================================================== ITERATION STEP 97 CPU time [min]: 6.037 Wall time [min]: 0.272 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 97 IS -195.2754984454021496 [AU] ====================================================================== ITERATION STEP 98 CPU time [min]: 6.096 Wall time [min]: 0.275 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 98 IS -198.4718918030271197 [AU] ====================================================================== ITERATION STEP 99 CPU time [min]: 6.153 Wall time [min]: 0.277 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 99 IS -198.5488620304425922 [AU] ====================================================================== ITERATION STEP 100 CPU time [min]: 6.210 Wall time [min]: 0.280 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 100 IS -198.7290406777925114 [AU] ====================================================================== ITERATION STEP 101 CPU time [min]: 6.267 Wall time [min]: 0.282 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 101 IS -198.3786398315222073 [AU] ====================================================================== ITERATION STEP 102 CPU time [min]: 6.332 Wall time [min]: 0.285 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 102 IS -199.9020077532588857 [AU] ====================================================================== ITERATION STEP 103 CPU time [min]: 6.389 Wall time [min]: 0.287 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 103 IS -200.0265948016768220 [AU] ====================================================================== ITERATION STEP 104 CPU time [min]: 6.448 Wall time [min]: 0.290 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 104 IS -197.2432848569682164 [AU] ====================================================================== ITERATION STEP 105 CPU time [min]: 6.507 Wall time [min]: 0.293 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 105 IS -172.7202155109193313 [AU] ====================================================================== ITERATION STEP 106 CPU time [min]: 6.564 Wall time [min]: 0.295 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 106 IS -200.5543252106063505 [AU] ====================================================================== ITERATION STEP 107 CPU time [min]: 6.621 Wall time [min]: 0.298 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 107 IS -201.7570342341002174 [AU] ====================================================================== ITERATION STEP 108 CPU time [min]: 6.680 Wall time [min]: 0.300 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 108 IS -201.4217789426177205 [AU] ====================================================================== ITERATION STEP 109 CPU time [min]: 6.794 Wall time [min]: 0.305 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 109 IS -200.9458302472848459 [AU] ====================================================================== ITERATION STEP 110 CPU time [min]: 6.853 Wall time [min]: 0.308 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 110 IS -201.1409838689114054 [AU] ====================================================================== ITERATION STEP 111 CPU time [min]: 6.910 Wall time [min]: 0.310 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 111 IS -214.7260071293389956 [AU] ====================================================================== ITERATION STEP 112 CPU time [min]: 6.967 Wall time [min]: 0.313 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 112 IS -217.5353006010786316 [AU] ====================================================================== ITERATION STEP 113 CPU time [min]: 7.026 Wall time [min]: 0.315 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 113 IS -215.4891154359283405 [AU] ====================================================================== ITERATION STEP 114 CPU time [min]: 7.085 Wall time [min]: 0.318 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 114 IS -215.8604667213613766 [AU] ====================================================================== ITERATION STEP 115 CPU time [min]: 7.144 Wall time [min]: 0.320 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 115 IS -173.4057693611333661 [AU] ====================================================================== ITERATION STEP 116 CPU time [min]: 7.211 Wall time [min]: 0.323 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 116 IS -148.6331415741221349 [AU] ====================================================================== ITERATION STEP 117 CPU time [min]: 7.268 Wall time [min]: 0.326 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 117 IS -198.9455209133658400 [AU] ====================================================================== ITERATION STEP 118 CPU time [min]: 7.325 Wall time [min]: 0.328 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 118 IS -214.5971573188853654 [AU] ====================================================================== ITERATION STEP 119 CPU time [min]: 7.382 Wall time [min]: 0.331 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 119 IS -214.8572460200427372 [AU] ====================================================================== ITERATION STEP 120 CPU time [min]: 7.439 Wall time [min]: 0.333 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 120 IS -214.8874779187046897 [AU] ====================================================================== ITERATION STEP 121 CPU time [min]: 7.496 Wall time [min]: 0.335 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 121 IS -214.7242531810273931 [AU] ====================================================================== ITERATION STEP 122 CPU time [min]: 7.553 Wall time [min]: 0.338 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 122 IS -214.5998301633670167 [AU] ====================================================================== ITERATION STEP 123 CPU time [min]: 7.617 Wall time [min]: 0.341 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 123 IS -215.1990203725312654 [AU] ====================================================================== ITERATION STEP 124 CPU time [min]: 7.674 Wall time [min]: 0.343 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 124 IS -216.1473792783187946 [AU] ====================================================================== ITERATION STEP 125 CPU time [min]: 7.731 Wall time [min]: 0.346 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 125 IS -220.6113613486102736 [AU] ====================================================================== ITERATION STEP 126 CPU time [min]: 7.790 Wall time [min]: 0.348 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 126 IS -191.0087372633540781 [AU] ====================================================================== ITERATION STEP 127 CPU time [min]: 7.849 Wall time [min]: 0.351 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 127 IS -172.8678337745587896 [AU] ====================================================================== ITERATION STEP 128 CPU time [min]: 7.906 Wall time [min]: 0.353 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 128 IS -193.7577721524220351 [AU] ====================================================================== ITERATION STEP 129 CPU time [min]: 7.965 Wall time [min]: 0.356 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 129 IS -105.1182502309418396 [AU] ====================================================================== ITERATION STEP 130 CPU time [min]: 8.032 Wall time [min]: 0.359 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 130 IS -49.7472406608053461 [AU] ====================================================================== ITERATION STEP 131 CPU time [min]: 8.089 Wall time [min]: 0.361 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 131 IS -116.3456628775869035 [AU] ====================================================================== ITERATION STEP 132 CPU time [min]: 8.148 Wall time [min]: 0.364 ALPHA OCC: 8 4 BETA OCC: 8 4 ***HARTREE-FOCK ENERGY IN STEP 132 IS -58.3610507475626719 [AU] ====================================================================== ITERATION STEP 133 CPU time [min]: 8.205 Wall time [min]: 0.366 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 133 IS 33.2018961836435267 [AU] ====================================================================== ITERATION STEP 134 CPU time [min]: 8.262 Wall time [min]: 0.369 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 134 IS -192.8976196625844750 [AU] ====================================================================== ITERATION STEP 135 CPU time [min]: 8.319 Wall time [min]: 0.371 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 135 IS -217.7639579729509478 [AU] ====================================================================== ITERATION STEP 136 CPU time [min]: 8.416 Wall time [min]: 0.375 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 136 IS -194.7387051332600549 [AU] ====================================================================== ITERATION STEP 137 CPU time [min]: 8.511 Wall time [min]: 0.380 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 137 IS -214.1612828934272557 [AU] ====================================================================== ITERATION STEP 138 CPU time [min]: 8.570 Wall time [min]: 0.382 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 138 IS -195.5312296497609736 [AU] ====================================================================== ITERATION STEP 139 CPU time [min]: 8.627 Wall time [min]: 0.385 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 139 IS -195.5997408352828870 [AU] ====================================================================== ITERATION STEP 140 CPU time [min]: 8.686 Wall time [min]: 0.387 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 140 IS -195.7588886569470787 [AU] ====================================================================== ITERATION STEP 141 CPU time [min]: 8.745 Wall time [min]: 0.390 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 141 IS -196.3726454285452405 [AU] ====================================================================== ITERATION STEP 142 CPU time [min]: 8.802 Wall time [min]: 0.392 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 142 IS -195.5199674165620536 [AU] ====================================================================== ITERATION STEP 143 CPU time [min]: 8.869 Wall time [min]: 0.395 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 143 IS -172.7547260450263593 [AU] ====================================================================== ITERATION STEP 144 CPU time [min]: 8.926 Wall time [min]: 0.398 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 144 IS -190.7943498511170333 [AU] ====================================================================== ITERATION STEP 145 CPU time [min]: 8.983 Wall time [min]: 0.400 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 145 IS -215.6005283381194886 [AU] ====================================================================== ITERATION STEP 146 CPU time [min]: 9.040 Wall time [min]: 0.403 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 146 IS -215.0931113575917379 [AU] ====================================================================== ITERATION STEP 147 CPU time [min]: 9.097 Wall time [min]: 0.405 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 147 IS -215.0719398437627206 [AU] ====================================================================== ITERATION STEP 148 CPU time [min]: 9.155 Wall time [min]: 0.408 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 148 IS -148.3195901080338217 [AU] ====================================================================== ITERATION STEP 149 CPU time [min]: 9.212 Wall time [min]: 0.410 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 149 IS -111.9335333354549675 [AU] ====================================================================== ITERATION STEP 150 CPU time [min]: 9.277 Wall time [min]: 0.413 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 150 IS -214.4813676128783868 [AU] ====================================================================== ITERATION STEP 151 CPU time [min]: 9.336 Wall time [min]: 0.416 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 151 IS -198.7967371016354150 [AU] ====================================================================== ITERATION STEP 152 CPU time [min]: 9.393 Wall time [min]: 0.418 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 152 IS -215.2516467945180807 [AU] ====================================================================== ITERATION STEP 153 CPU time [min]: 9.452 Wall time [min]: 0.421 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 153 IS -173.0325022552656833 [AU] ====================================================================== ITERATION STEP 154 CPU time [min]: 9.509 Wall time [min]: 0.423 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 154 IS -216.0984242392767101 [AU] ====================================================================== ITERATION STEP 155 CPU time [min]: 9.566 Wall time [min]: 0.426 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 155 IS -219.1530232106577216 [AU] ====================================================================== ITERATION STEP 156 CPU time [min]: 9.625 Wall time [min]: 0.428 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 156 IS -108.7813105836535215 [AU] ====================================================================== ITERATION STEP 157 CPU time [min]: 9.691 Wall time [min]: 0.431 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 157 IS -119.8018427817552833 [AU] ====================================================================== ITERATION STEP 158 CPU time [min]: 9.748 Wall time [min]: 0.434 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 158 IS -190.1276125978197911 [AU] ====================================================================== ITERATION STEP 159 CPU time [min]: 9.806 Wall time [min]: 0.436 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 159 IS -216.7450125053887291 [AU] ====================================================================== ITERATION STEP 160 CPU time [min]: 9.863 Wall time [min]: 0.438 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 160 IS -219.4314694369489303 [AU] ====================================================================== ITERATION STEP 161 CPU time [min]: 9.920 Wall time [min]: 0.441 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 161 IS -217.2048974832002273 [AU] ====================================================================== ITERATION STEP 162 CPU time [min]: 9.978 Wall time [min]: 0.443 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 162 IS -108.5560437485885927 [AU] ====================================================================== ITERATION STEP 163 CPU time [min]: 10.035 Wall time [min]: 0.446 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 163 IS -202.2282464567834950 [AU] ====================================================================== ITERATION STEP 164 CPU time [min]: 10.100 Wall time [min]: 0.449 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 164 IS -218.1914733536856943 [AU] ====================================================================== ITERATION STEP 165 CPU time [min]: 10.157 Wall time [min]: 0.451 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 165 IS -217.4153060593737905 [AU] ====================================================================== ITERATION STEP 166 CPU time [min]: 10.216 Wall time [min]: 0.454 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 166 IS -202.0924560346435328 [AU] ====================================================================== ITERATION STEP 167 CPU time [min]: 10.273 Wall time [min]: 0.456 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 167 IS -217.2470274802102210 [AU] ====================================================================== ITERATION STEP 168 CPU time [min]: 10.330 Wall time [min]: 0.459 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 168 IS -217.4586841199043761 [AU] ====================================================================== ITERATION STEP 169 CPU time [min]: 10.389 Wall time [min]: 0.461 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 169 IS -216.5062443762653004 [AU] ====================================================================== ITERATION STEP 170 CPU time [min]: 10.449 Wall time [min]: 0.464 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 170 IS -188.0727894260506332 [AU] ====================================================================== ITERATION STEP 171 CPU time [min]: 10.514 Wall time [min]: 0.467 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 171 IS -196.6707589521254818 [AU] ====================================================================== ITERATION STEP 172 CPU time [min]: 10.571 Wall time [min]: 0.469 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 172 IS -217.4788865936847628 [AU] ====================================================================== ITERATION STEP 173 CPU time [min]: 10.630 Wall time [min]: 0.472 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 173 IS -198.5545968867946840 [AU] ====================================================================== ITERATION STEP 174 CPU time [min]: 10.689 Wall time [min]: 0.474 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 174 IS -173.0872495921233281 [AU] ====================================================================== ITERATION STEP 175 CPU time [min]: 10.746 Wall time [min]: 0.477 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 175 IS -214.3549271968751668 [AU] ====================================================================== ITERATION STEP 176 CPU time [min]: 10.803 Wall time [min]: 0.479 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 176 IS -215.9982561600557460 [AU] ====================================================================== ITERATION STEP 177 CPU time [min]: 10.900 Wall time [min]: 0.483 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 177 IS -198.3995861464339328 [AU] ====================================================================== ITERATION STEP 178 CPU time [min]: 11.004 Wall time [min]: 0.488 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 178 IS -215.3579687696061455 [AU] ====================================================================== ITERATION STEP 179 CPU time [min]: 11.061 Wall time [min]: 0.490 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 179 IS -216.4951826759757694 [AU] ====================================================================== ITERATION STEP 180 CPU time [min]: 11.120 Wall time [min]: 0.493 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 180 IS -190.5077884242636515 [AU] ====================================================================== ITERATION STEP 181 CPU time [min]: 11.177 Wall time [min]: 0.495 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 181 IS -216.7192311140855736 [AU] ====================================================================== ITERATION STEP 182 CPU time [min]: 11.234 Wall time [min]: 0.498 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 182 IS -216.3880137778910751 [AU] ====================================================================== ITERATION STEP 183 CPU time [min]: 11.291 Wall time [min]: 0.500 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 183 IS -216.2185836483440085 [AU] ====================================================================== ITERATION STEP 184 CPU time [min]: 11.383 Wall time [min]: 0.504 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 184 IS -217.5748902353817869 [AU] ====================================================================== ITERATION STEP 185 CPU time [min]: 11.490 Wall time [min]: 0.509 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 185 IS -148.3220588625059122 [AU] ====================================================================== ITERATION STEP 186 CPU time [min]: 11.547 Wall time [min]: 0.511 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 186 IS -115.7426104936451452 [AU] ====================================================================== ITERATION STEP 187 CPU time [min]: 11.604 Wall time [min]: 0.514 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 187 IS -216.9320204810219082 [AU] ====================================================================== ITERATION STEP 188 CPU time [min]: 11.663 Wall time [min]: 0.517 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 188 IS -109.5818686273370872 [AU] ====================================================================== ITERATION STEP 189 CPU time [min]: 11.720 Wall time [min]: 0.519 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 189 IS -196.1913907064516138 [AU] ====================================================================== ITERATION STEP 190 CPU time [min]: 11.777 Wall time [min]: 0.521 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 190 IS -214.6069069952651489 [AU] ====================================================================== ITERATION STEP 191 CPU time [min]: 11.844 Wall time [min]: 0.524 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 191 IS 33.5851657020028256 [AU] ====================================================================== ITERATION STEP 192 CPU time [min]: 11.900 Wall time [min]: 0.527 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 192 IS -192.4528313599917624 [AU] ====================================================================== ITERATION STEP 193 CPU time [min]: 11.959 Wall time [min]: 0.529 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 193 IS -193.2372713773007717 [AU] ====================================================================== ITERATION STEP 194 CPU time [min]: 12.016 Wall time [min]: 0.532 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 194 IS -192.8214086376607383 [AU] ====================================================================== ITERATION STEP 195 CPU time [min]: 12.073 Wall time [min]: 0.534 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 195 IS -192.8109325267954546 [AU] ====================================================================== ITERATION STEP 196 CPU time [min]: 12.130 Wall time [min]: 0.537 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 196 IS -191.8185114480592688 [AU] ====================================================================== ITERATION STEP 197 CPU time [min]: 12.187 Wall time [min]: 0.539 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 197 IS -191.7966666291971478 [AU] ====================================================================== ITERATION STEP 198 CPU time [min]: 12.252 Wall time [min]: 0.542 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 198 IS -191.6641631352986792 [AU] ====================================================================== ITERATION STEP 199 CPU time [min]: 12.312 Wall time [min]: 0.545 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 199 IS -192.1914952463214377 [AU] ====================================================================== ITERATION STEP 200 CPU time [min]: 12.369 Wall time [min]: 0.547 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 200 IS -192.2767057724547044 [AU] ====================================================================== ITERATION STEP 201 CPU time [min]: 12.427 Wall time [min]: 0.550 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 201 IS -148.5405416933857623 [AU] ====================================================================== ITERATION STEP 202 CPU time [min]: 12.484 Wall time [min]: 0.552 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 202 IS -103.0410987409445056 [AU] ====================================================================== ITERATION STEP 203 CPU time [min]: 12.541 Wall time [min]: 0.555 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 203 IS -110.4132739757616264 [AU] ====================================================================== ITERATION STEP 204 CPU time [min]: 12.598 Wall time [min]: 0.557 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 204 IS -198.8006193938562660 [AU] ====================================================================== ITERATION STEP 205 CPU time [min]: 12.717 Wall time [min]: 0.562 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 205 IS -195.1721429617139734 [AU] ====================================================================== ITERATION STEP 206 CPU time [min]: 12.776 Wall time [min]: 0.565 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 206 IS -195.4758282028211056 [AU] ====================================================================== ITERATION STEP 207 CPU time [min]: 12.833 Wall time [min]: 0.567 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 207 IS -196.2444967922428987 [AU] ====================================================================== ITERATION STEP 208 CPU time [min]: 12.890 Wall time [min]: 0.570 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 208 IS -195.9208954683237494 [AU] ====================================================================== ITERATION STEP 209 CPU time [min]: 12.947 Wall time [min]: 0.572 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 209 IS -195.9124515346483690 [AU] ====================================================================== ITERATION STEP 210 CPU time [min]: 13.004 Wall time [min]: 0.575 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 210 IS -195.9360382164989574 [AU] ====================================================================== ITERATION STEP 211 CPU time [min]: 13.063 Wall time [min]: 0.577 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 211 IS -148.6155185159746566 [AU] ====================================================================== ITERATION STEP 212 CPU time [min]: 13.177 Wall time [min]: 0.582 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 212 IS -194.9573982668214853 [AU] ====================================================================== ITERATION STEP 213 CPU time [min]: 13.236 Wall time [min]: 0.585 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 213 IS -196.4721505483269652 [AU] ====================================================================== ITERATION STEP 214 CPU time [min]: 13.293 Wall time [min]: 0.587 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 214 IS -195.5339884847927010 [AU] ====================================================================== ITERATION STEP 215 CPU time [min]: 13.350 Wall time [min]: 0.590 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 215 IS -195.6901418823612175 [AU] ====================================================================== ITERATION STEP 216 CPU time [min]: 13.407 Wall time [min]: 0.592 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 216 IS -195.6259693723961846 [AU] ====================================================================== ITERATION STEP 217 CPU time [min]: 13.466 Wall time [min]: 0.595 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 217 IS -195.6064583240434445 [AU] ====================================================================== ITERATION STEP 218 CPU time [min]: 13.523 Wall time [min]: 0.597 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 218 IS -195.5923786998741889 [AU] ====================================================================== ITERATION STEP 219 CPU time [min]: 13.657 Wall time [min]: 0.603 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 219 IS -127.5152587134115834 [AU] ====================================================================== ITERATION STEP 220 CPU time [min]: 13.716 Wall time [min]: 0.606 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 220 IS -120.5850687340964669 [AU] ====================================================================== ITERATION STEP 221 CPU time [min]: 13.773 Wall time [min]: 0.608 ALPHA OCC: 8 4 BETA OCC: 8 4 ***HARTREE-FOCK ENERGY IN STEP 221 IS -196.7129864317346915 [AU] ====================================================================== ITERATION STEP 222 CPU time [min]: 13.832 Wall time [min]: 0.611 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 222 IS 16.4415753969117873 [AU] ====================================================================== ITERATION STEP 223 CPU time [min]: 13.889 Wall time [min]: 0.613 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 223 IS -193.3900525541039883 [AU] ====================================================================== ITERATION STEP 224 CPU time [min]: 13.948 Wall time [min]: 0.616 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 224 IS -63.7220862424601933 [AU] ====================================================================== ITERATION STEP 225 CPU time [min]: 14.005 Wall time [min]: 0.618 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 225 IS -118.3799546211883467 [AU] ====================================================================== ITERATION STEP 226 CPU time [min]: 14.072 Wall time [min]: 0.621 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 226 IS -192.5364888776436487 [AU] ====================================================================== ITERATION STEP 227 CPU time [min]: 14.129 Wall time [min]: 0.623 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 227 IS -193.2675641142378709 [AU] ====================================================================== ITERATION STEP 228 CPU time [min]: 14.186 Wall time [min]: 0.626 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 228 IS -193.3008691705275055 [AU] ====================================================================== ITERATION STEP 229 CPU time [min]: 14.245 Wall time [min]: 0.628 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 229 IS -193.3827177001999758 [AU] ====================================================================== ITERATION STEP 230 CPU time [min]: 14.302 Wall time [min]: 0.631 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 230 IS -193.1118380280224756 [AU] ====================================================================== ITERATION STEP 231 CPU time [min]: 14.359 Wall time [min]: 0.633 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 231 IS -193.6136250624978743 [AU] ====================================================================== ITERATION STEP 232 CPU time [min]: 14.418 Wall time [min]: 0.636 ALPHA OCC: 8 4 BETA OCC: 8 4 ***HARTREE-FOCK ENERGY IN STEP 232 IS -156.6525207331339971 [AU] ====================================================================== ITERATION STEP 233 CPU time [min]: 14.483 Wall time [min]: 0.639 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 233 IS 16.5727308847462211 [AU] ====================================================================== ITERATION STEP 234 CPU time [min]: 14.540 Wall time [min]: 0.641 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 234 IS -194.6899607589650714 [AU] ====================================================================== ITERATION STEP 235 CPU time [min]: 14.597 Wall time [min]: 0.644 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 235 IS -194.9044038529970067 [AU] ====================================================================== ITERATION STEP 236 CPU time [min]: 14.654 Wall time [min]: 0.646 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 236 IS -194.5737025679321732 [AU] ====================================================================== ITERATION STEP 237 CPU time [min]: 14.711 Wall time [min]: 0.649 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 237 IS -196.1035765429592175 [AU] ====================================================================== ITERATION STEP 238 CPU time [min]: 14.768 Wall time [min]: 0.651 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 238 IS -195.3436518089897049 [AU] ====================================================================== ITERATION STEP 239 CPU time [min]: 14.825 Wall time [min]: 0.654 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 239 IS -196.4862752865428206 [AU] ====================================================================== ITERATION STEP 240 CPU time [min]: 14.890 Wall time [min]: 0.656 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 240 IS -195.4096723146357704 [AU] ====================================================================== ITERATION STEP 241 CPU time [min]: 14.947 Wall time [min]: 0.659 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 241 IS -196.2122393465893424 [AU] ====================================================================== ITERATION STEP 242 CPU time [min]: 15.004 Wall time [min]: 0.661 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 242 IS -197.9090509014851591 [AU] ====================================================================== ITERATION STEP 243 CPU time [min]: 15.063 Wall time [min]: 0.664 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 243 IS -158.4674425889364215 [AU] ====================================================================== ITERATION STEP 244 CPU time [min]: 15.122 Wall time [min]: 0.666 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 244 IS -56.1490005132490069 [AU] ====================================================================== ITERATION STEP 245 CPU time [min]: 15.179 Wall time [min]: 0.669 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 245 IS -199.1700534970666467 [AU] ====================================================================== ITERATION STEP 246 CPU time [min]: 15.238 Wall time [min]: 0.671 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 246 IS -36.9383781029437159 [AU] ====================================================================== ITERATION STEP 247 CPU time [min]: 15.302 Wall time [min]: 0.674 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 247 IS -139.9341248005102329 [AU] ====================================================================== ITERATION STEP 248 CPU time [min]: 15.359 Wall time [min]: 0.677 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 248 IS -123.2144932872581649 [AU] ====================================================================== ITERATION STEP 249 CPU time [min]: 15.418 Wall time [min]: 0.679 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 249 IS -157.7425429163571948 [AU] ====================================================================== ITERATION STEP 250 CPU time [min]: 15.475 Wall time [min]: 0.682 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 250 IS -197.2562012450778752 [AU] ====================================================================== ITERATION STEP 251 CPU time [min]: 15.532 Wall time [min]: 0.684 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 251 IS -195.4028291720402422 [AU] ====================================================================== ITERATION STEP 252 CPU time [min]: 15.591 Wall time [min]: 0.687 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 252 IS -195.9657308703143030 [AU] ====================================================================== ITERATION STEP 253 CPU time [min]: 15.678 Wall time [min]: 0.691 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 253 IS -197.9634853618441639 [AU] ====================================================================== ITERATION STEP 254 CPU time [min]: 15.782 Wall time [min]: 0.695 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 254 IS -198.7604274389148600 [AU] ====================================================================== ITERATION STEP 255 CPU time [min]: 15.839 Wall time [min]: 0.698 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 255 IS -199.0887650158919087 [AU] ====================================================================== ITERATION STEP 256 CPU time [min]: 15.898 Wall time [min]: 0.700 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 256 IS -148.6104625424256938 [AU] ====================================================================== ITERATION STEP 257 CPU time [min]: 15.955 Wall time [min]: 0.703 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 257 IS -196.0112412577259988 [AU] ====================================================================== ITERATION STEP 258 CPU time [min]: 16.015 Wall time [min]: 0.705 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 258 IS -197.1558971588824534 [AU] ====================================================================== ITERATION STEP 259 CPU time [min]: 16.071 Wall time [min]: 0.708 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 259 IS -196.9402418494057088 [AU] ====================================================================== ITERATION STEP 260 CPU time [min]: 16.158 Wall time [min]: 0.711 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 260 IS -196.3025096163368630 [AU] ====================================================================== ITERATION STEP 261 CPU time [min]: 16.264 Wall time [min]: 0.716 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 261 IS -196.3879980145867421 [AU] ====================================================================== ITERATION STEP 262 CPU time [min]: 16.321 Wall time [min]: 0.718 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 262 IS -196.1600324486877298 [AU] ====================================================================== ITERATION STEP 263 CPU time [min]: 16.378 Wall time [min]: 0.721 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 263 IS -196.1831072345937628 [AU] ====================================================================== ITERATION STEP 264 CPU time [min]: 16.437 Wall time [min]: 0.723 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 264 IS -195.9298721275316666 [AU] ====================================================================== ITERATION STEP 265 CPU time [min]: 16.496 Wall time [min]: 0.726 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 265 IS -196.2867817961667924 [AU] ====================================================================== ITERATION STEP 266 CPU time [min]: 16.555 Wall time [min]: 0.729 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 266 IS -148.5563908513471461 [AU] ====================================================================== ITERATION STEP 267 CPU time [min]: 16.622 Wall time [min]: 0.732 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 267 IS -110.2475992732052532 [AU] ====================================================================== ITERATION STEP 268 CPU time [min]: 16.681 Wall time [min]: 0.734 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 268 IS -196.7482744752016970 [AU] ====================================================================== ITERATION STEP 269 CPU time [min]: 16.738 Wall time [min]: 0.737 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 269 IS -196.4276615312369358 [AU] ====================================================================== ITERATION STEP 270 CPU time [min]: 16.797 Wall time [min]: 0.739 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 270 IS -196.2441524284432148 [AU] ====================================================================== ITERATION STEP 271 CPU time [min]: 16.854 Wall time [min]: 0.742 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 271 IS -196.3287092002600502 [AU] ====================================================================== ITERATION STEP 272 CPU time [min]: 16.910 Wall time [min]: 0.744 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 272 IS -196.3398062859264428 [AU] ====================================================================== ITERATION STEP 273 CPU time [min]: 16.969 Wall time [min]: 0.747 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 273 IS -196.1015025443297759 [AU] ====================================================================== ITERATION STEP 274 CPU time [min]: 17.082 Wall time [min]: 0.751 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 274 IS -196.2433762747588162 [AU] ====================================================================== ITERATION STEP 275 CPU time [min]: 17.139 Wall time [min]: 0.754 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 275 IS -196.2816909370059761 [AU] ====================================================================== ITERATION STEP 276 CPU time [min]: 17.198 Wall time [min]: 0.756 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 276 IS -148.5383428312970864 [AU] ====================================================================== ITERATION STEP 277 CPU time [min]: 17.255 Wall time [min]: 0.759 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 277 IS -195.3192779981364993 [AU] ====================================================================== ITERATION STEP 278 CPU time [min]: 17.312 Wall time [min]: 0.761 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 278 IS -196.0818919270718084 [AU] ====================================================================== ITERATION STEP 279 CPU time [min]: 17.369 Wall time [min]: 0.764 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 279 IS -196.0483918045991913 [AU] ====================================================================== ITERATION STEP 280 CPU time [min]: 17.426 Wall time [min]: 0.766 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 280 IS -196.0238020748016083 [AU] ====================================================================== ITERATION STEP 281 CPU time [min]: 17.544 Wall time [min]: 0.772 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 281 IS -196.0160798958186206 [AU] ====================================================================== ITERATION STEP 282 CPU time [min]: 17.603 Wall time [min]: 0.774 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 282 IS -196.0218776862960226 [AU] ====================================================================== ITERATION STEP 283 CPU time [min]: 17.660 Wall time [min]: 0.777 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 283 IS -196.1606780397135026 [AU] ====================================================================== ITERATION STEP 284 CPU time [min]: 17.719 Wall time [min]: 0.779 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 284 IS -196.3344287981537946 [AU] ====================================================================== ITERATION STEP 285 CPU time [min]: 17.776 Wall time [min]: 0.782 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 285 IS -196.1072767571675968 [AU] ====================================================================== ITERATION STEP 286 CPU time [min]: 17.835 Wall time [min]: 0.784 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 286 IS -148.5559081900130423 [AU] ====================================================================== ITERATION STEP 287 CPU time [min]: 17.892 Wall time [min]: 0.787 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 287 IS -199.0823817126537278 [AU] ====================================================================== ITERATION STEP 288 CPU time [min]: 17.959 Wall time [min]: 0.789 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 288 IS -199.3474566734810765 [AU] ====================================================================== ITERATION STEP 289 CPU time [min]: 18.018 Wall time [min]: 0.792 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 289 IS -197.7504388165479554 [AU] ====================================================================== ITERATION STEP 290 CPU time [min]: 18.075 Wall time [min]: 0.794 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 290 IS -196.7974714009515083 [AU] ====================================================================== ITERATION STEP 291 CPU time [min]: 18.134 Wall time [min]: 0.797 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 291 IS -196.7460214691016631 [AU] ====================================================================== ITERATION STEP 292 CPU time [min]: 18.191 Wall time [min]: 0.800 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 292 IS -196.8831640022561942 [AU] ====================================================================== ITERATION STEP 293 CPU time [min]: 18.248 Wall time [min]: 0.802 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 293 IS -197.0785746980061504 [AU] ====================================================================== ITERATION STEP 294 CPU time [min]: 18.307 Wall time [min]: 0.805 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 294 IS -197.4695864252020669 [AU] ====================================================================== ITERATION STEP 295 CPU time [min]: 18.372 Wall time [min]: 0.807 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 295 IS -197.2921743033604116 [AU] ====================================================================== ITERATION STEP 296 CPU time [min]: 18.431 Wall time [min]: 0.810 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 296 IS -148.5668895599848156 [AU] ====================================================================== ITERATION STEP 297 CPU time [min]: 18.488 Wall time [min]: 0.812 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 297 IS -111.2922264483997310 [AU] ====================================================================== ITERATION STEP 298 CPU time [min]: 18.547 Wall time [min]: 0.815 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 298 IS -196.5849740528062171 [AU] ====================================================================== ITERATION STEP 299 CPU time [min]: 18.603 Wall time [min]: 0.817 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 299 IS -196.1386652534384893 [AU] ====================================================================== ITERATION STEP 300 CPU time [min]: 18.660 Wall time [min]: 0.820 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 300 IS -196.1074581696956898 [AU] ====================================================================== ITERATION STEP 301 CPU time [min]: 18.717 Wall time [min]: 0.822 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 301 IS -196.1308229727877119 [AU] ====================================================================== ITERATION STEP 302 CPU time [min]: 18.782 Wall time [min]: 0.825 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 302 IS -196.1610427806805319 [AU] ====================================================================== ITERATION STEP 303 CPU time [min]: 18.839 Wall time [min]: 0.828 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 303 IS -196.2660032722458823 [AU] ====================================================================== ITERATION STEP 304 CPU time [min]: 18.896 Wall time [min]: 0.830 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 304 IS -196.1788839000383859 [AU] ====================================================================== ITERATION STEP 305 CPU time [min]: 18.953 Wall time [min]: 0.833 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 305 IS -196.0857812462485299 [AU] ====================================================================== ITERATION STEP 306 CPU time [min]: 19.012 Wall time [min]: 0.835 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 306 IS -148.5477686731218796 [AU] ====================================================================== ITERATION STEP 307 CPU time [min]: 19.069 Wall time [min]: 0.838 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 307 IS -195.3253104049256308 [AU] ====================================================================== ITERATION STEP 308 CPU time [min]: 19.166 Wall time [min]: 0.842 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 308 IS -195.9719593462428406 [AU] ====================================================================== ITERATION STEP 309 CPU time [min]: 19.267 Wall time [min]: 0.846 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 309 IS -195.8901426812132058 [AU] ====================================================================== ITERATION STEP 310 CPU time [min]: 19.324 Wall time [min]: 0.849 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 310 IS -196.0160849248835007 [AU] ====================================================================== ITERATION STEP 311 CPU time [min]: 19.383 Wall time [min]: 0.851 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 311 IS -195.9532104303079336 [AU] ====================================================================== ITERATION STEP 312 CPU time [min]: 19.442 Wall time [min]: 0.854 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 312 IS -183.7624107328322225 [AU] ====================================================================== ITERATION STEP 313 CPU time [min]: 19.499 Wall time [min]: 0.856 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 313 IS -122.0760974209716778 [AU] ====================================================================== ITERATION STEP 314 CPU time [min]: 19.558 Wall time [min]: 0.859 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 314 IS -120.1444159294787255 [AU] ====================================================================== ITERATION STEP 315 CPU time [min]: 19.625 Wall time [min]: 0.862 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 315 IS -177.0116032080038053 [AU] ====================================================================== ITERATION STEP 316 CPU time [min]: 19.682 Wall time [min]: 0.864 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 316 IS -173.4003110244569825 [AU] ====================================================================== ITERATION STEP 317 CPU time [min]: 19.741 Wall time [min]: 0.867 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 317 IS -148.0959532957057831 [AU] ====================================================================== ITERATION STEP 318 CPU time [min]: 19.798 Wall time [min]: 0.869 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 318 IS -112.2788276723841818 [AU] ====================================================================== ITERATION STEP 319 CPU time [min]: 19.857 Wall time [min]: 0.872 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 319 IS -175.1211595727006056 [AU] ====================================================================== ITERATION STEP 320 CPU time [min]: 19.914 Wall time [min]: 0.874 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 320 IS -199.3524421097755521 [AU] ====================================================================== ITERATION STEP 321 CPU time [min]: 19.971 Wall time [min]: 0.877 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 321 IS -199.7526921672097728 [AU] ====================================================================== ITERATION STEP 322 CPU time [min]: 20.105 Wall time [min]: 0.883 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 322 IS -199.5730286247194272 [AU] ====================================================================== ITERATION STEP 323 CPU time [min]: 20.162 Wall time [min]: 0.885 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 323 IS -199.6042179270061183 [AU] ====================================================================== ITERATION STEP 324 CPU time [min]: 20.219 Wall time [min]: 0.888 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 324 IS -198.4479631671832180 [AU] ====================================================================== ITERATION STEP 325 CPU time [min]: 20.276 Wall time [min]: 0.890 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 325 IS -199.8226206419910227 [AU] ====================================================================== ITERATION STEP 326 CPU time [min]: 20.334 Wall time [min]: 0.893 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 326 IS -148.6171140462425342 [AU] ====================================================================== ITERATION STEP 327 CPU time [min]: 20.391 Wall time [min]: 0.895 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 327 IS -195.7433530355586413 [AU] ====================================================================== ITERATION STEP 328 CPU time [min]: 20.448 Wall time [min]: 0.898 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 328 IS -196.6139723887504829 [AU] ====================================================================== ITERATION STEP 329 CPU time [min]: 20.564 Wall time [min]: 0.903 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 329 IS -196.9854267439756086 [AU] ====================================================================== ITERATION STEP 330 CPU time [min]: 20.623 Wall time [min]: 0.905 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 330 IS -196.9918960671544141 [AU] ====================================================================== ITERATION STEP 331 CPU time [min]: 20.679 Wall time [min]: 0.908 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 331 IS -197.3341802758554309 [AU] ====================================================================== ITERATION STEP 332 CPU time [min]: 20.737 Wall time [min]: 0.910 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 332 IS -196.9962740665473575 [AU] ====================================================================== ITERATION STEP 333 CPU time [min]: 20.794 Wall time [min]: 0.913 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 333 IS -197.5177886303245032 [AU] ====================================================================== ITERATION STEP 334 CPU time [min]: 20.851 Wall time [min]: 0.915 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 334 IS -196.3417606957667658 [AU] ====================================================================== ITERATION STEP 335 CPU time [min]: 20.910 Wall time [min]: 0.918 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 335 IS -196.3559663033013294 [AU] ====================================================================== ITERATION STEP 336 CPU time [min]: 20.977 Wall time [min]: 0.920 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 336 IS -148.5549186877747729 [AU] ====================================================================== ITERATION STEP 337 CPU time [min]: 21.034 Wall time [min]: 0.923 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 337 IS -110.3243496790173594 [AU] ====================================================================== ITERATION STEP 338 CPU time [min]: 21.091 Wall time [min]: 0.925 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 338 IS -193.4420406675388335 [AU] ====================================================================== ITERATION STEP 339 CPU time [min]: 21.147 Wall time [min]: 0.928 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 339 IS -193.1352868554727138 [AU] ====================================================================== ITERATION STEP 340 CPU time [min]: 21.206 Wall time [min]: 0.930 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 340 IS -199.6990959374061845 [AU] ====================================================================== ITERATION STEP 341 CPU time [min]: 21.263 Wall time [min]: 0.933 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 341 IS -197.6135034393855108 [AU] ====================================================================== ITERATION STEP 342 CPU time [min]: 21.320 Wall time [min]: 0.935 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 342 IS -197.3809521721217948 [AU] ====================================================================== ITERATION STEP 343 CPU time [min]: 21.385 Wall time [min]: 0.938 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 343 IS -197.6469136074367157 [AU] ====================================================================== ITERATION STEP 344 CPU time [min]: 21.442 Wall time [min]: 0.941 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 344 IS -197.5028930739676412 [AU] ====================================================================== ITERATION STEP 345 CPU time [min]: 21.499 Wall time [min]: 0.943 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 345 IS -197.3882828478431293 [AU] ====================================================================== ITERATION STEP 346 CPU time [min]: 21.558 Wall time [min]: 0.946 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 346 IS -148.5746304148700005 [AU] ====================================================================== ITERATION STEP 347 CPU time [min]: 21.615 Wall time [min]: 0.948 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 347 IS -196.2188101336789714 [AU] ====================================================================== ITERATION STEP 348 CPU time [min]: 21.672 Wall time [min]: 0.951 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 348 IS -197.1250666383839416 [AU] ====================================================================== ITERATION STEP 349 CPU time [min]: 21.731 Wall time [min]: 0.953 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 349 IS -197.8718213686860850 [AU] ====================================================================== ITERATION STEP 350 CPU time [min]: 21.796 Wall time [min]: 0.956 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 350 IS -196.7397400947993447 [AU] ====================================================================== ITERATION STEP 351 CPU time [min]: 21.857 Wall time [min]: 0.959 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 351 IS -196.1920463297873880 [AU] ====================================================================== ITERATION STEP 352 CPU time [min]: 21.914 Wall time [min]: 0.961 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 352 IS -196.2205377586478789 [AU] ====================================================================== ITERATION STEP 353 CPU time [min]: 21.970 Wall time [min]: 0.964 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 353 IS -196.2564331213619084 [AU] ====================================================================== ITERATION STEP 354 CPU time [min]: 22.027 Wall time [min]: 0.966 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 354 IS -196.1967847274955261 [AU] ====================================================================== ITERATION STEP 355 CPU time [min]: 22.084 Wall time [min]: 0.968 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 355 IS -196.3357728044048827 [AU] ====================================================================== ITERATION STEP 356 CPU time [min]: 22.143 Wall time [min]: 0.971 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 356 IS -148.5601174798776469 [AU] ====================================================================== ITERATION STEP 357 CPU time [min]: 22.208 Wall time [min]: 0.974 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 357 IS -202.0960755461910594 [AU] ====================================================================== ITERATION STEP 358 CPU time [min]: 22.265 Wall time [min]: 0.976 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 358 IS -215.3041908653252676 [AU] ====================================================================== ITERATION STEP 359 CPU time [min]: 22.324 Wall time [min]: 0.979 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 359 IS -138.9120687630766611 [AU] ====================================================================== ITERATION STEP 360 CPU time [min]: 22.381 Wall time [min]: 0.981 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 360 IS 33.4030610315774084 [AU] ====================================================================== ITERATION STEP 361 CPU time [min]: 22.438 Wall time [min]: 0.984 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 361 IS -221.0355797412603920 [AU] ====================================================================== ITERATION STEP 362 CPU time [min]: 22.497 Wall time [min]: 0.986 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 362 IS -111.5975640990283750 [AU] ====================================================================== ITERATION STEP 363 CPU time [min]: 22.587 Wall time [min]: 0.990 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 363 IS -196.3420674056714006 [AU] ====================================================================== ITERATION STEP 364 CPU time [min]: 22.692 Wall time [min]: 0.995 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 364 IS -196.4506326614199452 [AU] ====================================================================== ITERATION STEP 365 CPU time [min]: 22.749 Wall time [min]: 0.997 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 365 IS -196.4588295865939926 [AU] ====================================================================== ITERATION STEP 366 CPU time [min]: 22.806 Wall time [min]: 1.000 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 366 IS -190.6464526689351260 [AU] ====================================================================== ITERATION STEP 367 CPU time [min]: 22.863 Wall time [min]: 1.002 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 367 IS -192.7504656169414829 [AU] ====================================================================== ITERATION STEP 368 CPU time [min]: 22.921 Wall time [min]: 1.005 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 368 IS -200.9918137359569528 [AU] ====================================================================== ITERATION STEP 369 CPU time [min]: 22.980 Wall time [min]: 1.007 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 369 IS -199.3178437392831484 [AU] ====================================================================== ITERATION STEP 370 CPU time [min]: 23.067 Wall time [min]: 1.011 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 370 IS -172.8668346624356218 [AU] ====================================================================== ITERATION STEP 371 CPU time [min]: 23.178 Wall time [min]: 1.016 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 371 IS -201.1807480827541212 [AU] ====================================================================== ITERATION STEP 372 CPU time [min]: 23.242 Wall time [min]: 1.019 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 372 IS -214.8117464884307424 [AU] ====================================================================== ITERATION STEP 373 CPU time [min]: 23.308 Wall time [min]: 1.022 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 373 IS -196.5897931804410632 [AU] ====================================================================== ITERATION STEP 374 CPU time [min]: 23.372 Wall time [min]: 1.024 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 374 IS -200.5442924435665191 [AU] ====================================================================== ITERATION STEP 375 CPU time [min]: 23.435 Wall time [min]: 1.027 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 375 IS -216.3163795335821078 [AU] ====================================================================== ITERATION STEP 376 CPU time [min]: 23.501 Wall time [min]: 1.030 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 376 IS -189.9951315181500036 [AU] ====================================================================== ITERATION STEP 377 CPU time [min]: 23.573 Wall time [min]: 1.033 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 377 IS -216.0700847679882486 [AU] ====================================================================== ITERATION STEP 378 CPU time [min]: 23.637 Wall time [min]: 1.036 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 378 IS -218.3854618824434795 [AU] ====================================================================== ITERATION STEP 379 CPU time [min]: 23.764 Wall time [min]: 1.041 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 379 IS -220.0905292661568069 [AU] ====================================================================== ITERATION STEP 380 CPU time [min]: 23.828 Wall time [min]: 1.044 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 380 IS -217.7580586164727094 [AU] ====================================================================== ITERATION STEP 381 CPU time [min]: 23.892 Wall time [min]: 1.047 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 381 IS -209.4928142105141546 [AU] ====================================================================== ITERATION STEP 382 CPU time [min]: 23.961 Wall time [min]: 1.050 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 382 IS -109.7423107480948374 [AU] ====================================================================== ITERATION STEP 383 CPU time [min]: 24.018 Wall time [min]: 1.053 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 383 IS -190.5271538409478467 [AU] ====================================================================== ITERATION STEP 384 CPU time [min]: 24.075 Wall time [min]: 1.055 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 384 IS -222.1389740757349784 [AU] ====================================================================== ITERATION STEP 385 CPU time [min]: 24.132 Wall time [min]: 1.057 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 385 IS -221.8960899422817192 [AU] ====================================================================== ITERATION STEP 386 CPU time [min]: 24.189 Wall time [min]: 1.060 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 386 IS -221.3120156791633235 [AU] ====================================================================== ITERATION STEP 387 CPU time [min]: 24.246 Wall time [min]: 1.062 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 387 IS -222.0416625512065139 [AU] ====================================================================== ITERATION STEP 388 CPU time [min]: 24.303 Wall time [min]: 1.065 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 388 IS -221.5718811437996010 [AU] ====================================================================== ITERATION STEP 389 CPU time [min]: 24.368 Wall time [min]: 1.068 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 389 IS -221.7039873329370891 [AU] ====================================================================== ITERATION STEP 390 CPU time [min]: 24.425 Wall time [min]: 1.070 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 390 IS -221.7204303536586281 [AU] ====================================================================== ITERATION STEP 391 CPU time [min]: 24.482 Wall time [min]: 1.073 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 391 IS -221.8069974607465724 [AU] ====================================================================== ITERATION STEP 392 CPU time [min]: 24.539 Wall time [min]: 1.075 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 392 IS -222.1320913943487483 [AU] ====================================================================== ITERATION STEP 393 CPU time [min]: 24.595 Wall time [min]: 1.078 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 393 IS -221.7800068568232064 [AU] ====================================================================== ITERATION STEP 394 CPU time [min]: 24.652 Wall time [min]: 1.080 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 394 IS -223.9482028434588301 [AU] ====================================================================== ITERATION STEP 395 CPU time [min]: 24.709 Wall time [min]: 1.082 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 395 IS -223.9535959728398211 [AU] ====================================================================== ITERATION STEP 396 CPU time [min]: 24.774 Wall time [min]: 1.085 ALPHA OCC: 10 2 BETA OCC: 10 2 ***HARTREE-FOCK ENERGY IN STEP 396 IS -223.9423652134163945 [AU] ====================================================================== ITERATION STEP 397 CPU time [min]: 24.831 Wall time [min]: 1.088 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 397 IS -221.2797264291514807 [AU] ====================================================================== ITERATION STEP 398 CPU time [min]: 24.888 Wall time [min]: 1.090 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 398 IS -223.9759886025176456 [AU] ====================================================================== ITERATION STEP 399 CPU time [min]: 24.945 Wall time [min]: 1.093 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 399 IS -223.9817718058219498 [AU] ====================================================================== ITERATION STEP 400 CPU time [min]: 25.002 Wall time [min]: 1.095 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 400 IS -223.9863728465202826 [AU] ====================================================================== ITERATION STEP 401 CPU time [min]: 25.059 Wall time [min]: 1.098 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 401 IS -223.9888071143353727 [AU] ====================================================================== ITERATION STEP 402 CPU time [min]: 25.154 Wall time [min]: 1.102 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 402 IS -223.9899034020896806 [AU] ====================================================================== ITERATION STEP 403 CPU time [min]: 25.258 Wall time [min]: 1.106 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 403 IS -223.9901222524150057 [AU] ====================================================================== ITERATION STEP 404 CPU time [min]: 25.317 Wall time [min]: 1.109 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 404 IS -223.9900195473034614 [AU] ====================================================================== ITERATION STEP 405 CPU time [min]: 25.374 Wall time [min]: 1.111 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 405 IS -223.9898686697933385 [AU] ====================================================================== ITERATION STEP 406 CPU time [min]: 25.431 Wall time [min]: 1.114 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 406 IS -223.9876668616411166 [AU] ====================================================================== ITERATION STEP 407 CPU time [min]: 25.488 Wall time [min]: 1.116 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 407 IS -223.9859018760141112 [AU] ====================================================================== ITERATION STEP 408 CPU time [min]: 25.545 Wall time [min]: 1.119 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 408 IS -223.9858205996508218 [AU] ====================================================================== ITERATION STEP 409 CPU time [min]: 25.636 Wall time [min]: 1.123 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 409 IS -223.9855846758703706 [AU] ====================================================================== ITERATION STEP 410 CPU time [min]: 25.721 Wall time [min]: 1.127 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 410 IS -223.9852931213313525 [AU] ====================================================================== ITERATION STEP 411 CPU time [min]: 25.778 Wall time [min]: 1.130 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 411 IS -223.9851240595246509 [AU] ====================================================================== ITERATION STEP 412 CPU time [min]: 25.835 Wall time [min]: 1.132 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 412 IS -223.9855468339513322 [AU] ====================================================================== ITERATION STEP 413 CPU time [min]: 25.892 Wall time [min]: 1.135 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 413 IS -223.9866267876420238 [AU] ====================================================================== ITERATION STEP 414 CPU time [min]: 25.949 Wall time [min]: 1.137 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 414 IS -223.9852415977524629 [AU] ====================================================================== ITERATION STEP 415 CPU time [min]: 26.006 Wall time [min]: 1.140 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 415 IS -223.9852815008709968 [AU] ====================================================================== ITERATION STEP 416 CPU time [min]: 26.098 Wall time [min]: 1.144 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 416 IS -223.9853934727204887 [AU] ====================================================================== ITERATION STEP 417 CPU time [min]: 26.202 Wall time [min]: 1.148 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 417 IS -223.9853771345202063 [AU] ====================================================================== ITERATION STEP 418 CPU time [min]: 26.259 Wall time [min]: 1.151 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 418 IS -223.9851245631751908 [AU] ====================================================================== ITERATION STEP 419 CPU time [min]: 26.316 Wall time [min]: 1.153 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 419 IS -223.9851300875878906 [AU] ====================================================================== ITERATION STEP 420 CPU time [min]: 26.372 Wall time [min]: 1.155 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 420 IS -223.9851325698179494 [AU] ====================================================================== ITERATION STEP 421 CPU time [min]: 26.429 Wall time [min]: 1.158 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 421 IS -223.9851276658981192 [AU] ====================================================================== ITERATION STEP 422 CPU time [min]: 26.488 Wall time [min]: 1.160 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 422 IS -223.9851326361285260 [AU] ====================================================================== ITERATION STEP 423 CPU time [min]: 26.580 Wall time [min]: 1.164 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 423 IS -223.9851279467587233 [AU] ====================================================================== ITERATION STEP 424 CPU time [min]: 26.685 Wall time [min]: 1.169 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 424 IS -223.9851276254417485 [AU] ====================================================================== ITERATION STEP 425 CPU time [min]: 26.742 Wall time [min]: 1.171 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 425 IS -223.9851294725880280 [AU] ====================================================================== ITERATION STEP 426 CPU time [min]: 26.798 Wall time [min]: 1.174 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 426 IS -223.9851682470295486 [AU] ====================================================================== ITERATION STEP 427 CPU time [min]: 26.855 Wall time [min]: 1.176 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 427 IS -223.9851729972694443 [AU] ====================================================================== ITERATION STEP 428 CPU time [min]: 26.912 Wall time [min]: 1.179 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 428 IS -223.9851264111688351 [AU] ====================================================================== ITERATION STEP 429 CPU time [min]: 26.969 Wall time [min]: 1.181 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 429 IS -223.9851221454546533 [AU] ====================================================================== ITERATION STEP 430 CPU time [min]: 27.061 Wall time [min]: 1.185 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 430 IS -223.9852595594438753 [AU] ====================================================================== ITERATION STEP 431 CPU time [min]: 27.159 Wall time [min]: 1.190 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 431 IS -223.9807150551012853 [AU] ====================================================================== ITERATION STEP 432 CPU time [min]: 27.214 Wall time [min]: 1.192 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 432 IS -223.9391133759581862 [AU] ====================================================================== ITERATION STEP 433 CPU time [min]: 27.269 Wall time [min]: 1.195 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 433 IS -223.0665125719972934 [AU] ====================================================================== ITERATION STEP 434 CPU time [min]: 27.323 Wall time [min]: 1.197 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 434 IS -223.7187652018517952 [AU] ====================================================================== ITERATION STEP 435 CPU time [min]: 27.377 Wall time [min]: 1.200 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 435 IS -223.9848827217863914 [AU] ====================================================================== ITERATION STEP 436 CPU time [min]: 27.432 Wall time [min]: 1.202 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 436 IS -223.9795598943886148 [AU] ====================================================================== ITERATION STEP 437 CPU time [min]: 27.522 Wall time [min]: 1.206 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 437 IS -223.9847353640715824 [AU] ====================================================================== ITERATION STEP 438 CPU time [min]: 27.627 Wall time [min]: 1.211 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 438 IS -223.9850747014369858 [AU] ====================================================================== ITERATION STEP 439 CPU time [min]: 27.684 Wall time [min]: 1.213 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 439 IS -223.9851009946249860 [AU] ====================================================================== ITERATION STEP 440 CPU time [min]: 27.741 Wall time [min]: 1.216 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 440 IS -223.9851039961858987 [AU] ====================================================================== ITERATION STEP 441 CPU time [min]: 27.798 Wall time [min]: 1.218 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 441 IS -223.9851048675343463 [AU] ====================================================================== ITERATION STEP 442 CPU time [min]: 27.854 Wall time [min]: 1.221 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 442 IS -223.9851055756247433 [AU] ====================================================================== ITERATION STEP 443 CPU time [min]: 27.911 Wall time [min]: 1.223 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 443 IS -223.9851052124252533 [AU] ====================================================================== ITERATION STEP 444 CPU time [min]: 28.004 Wall time [min]: 1.227 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 444 IS -223.9850966370956371 [AU] ====================================================================== ITERATION STEP 445 CPU time [min]: 28.108 Wall time [min]: 1.232 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 445 IS -223.9850886946639150 [AU] ====================================================================== ITERATION STEP 446 CPU time [min]: 28.165 Wall time [min]: 1.234 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 446 IS -223.9850887060019318 [AU] ====================================================================== ITERATION STEP 447 CPU time [min]: 28.222 Wall time [min]: 1.237 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 447 IS -223.9850886789441518 [AU] ====================================================================== ITERATION STEP 448 CPU time [min]: 28.279 Wall time [min]: 1.239 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 448 IS -223.9850878128363547 [AU] ====================================================================== ITERATION STEP 449 CPU time [min]: 28.336 Wall time [min]: 1.242 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 449 IS -223.9850786744112270 [AU] ====================================================================== ITERATION STEP 450 CPU time [min]: 28.393 Wall time [min]: 1.244 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 450 IS -223.9851227771033564 [AU] ====================================================================== ITERATION STEP 451 CPU time [min]: 28.485 Wall time [min]: 1.248 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 451 IS -223.9850783431011223 [AU] ====================================================================== ITERATION STEP 452 CPU time [min]: 28.590 Wall time [min]: 1.253 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 452 IS -223.9837964093913172 [AU] ====================================================================== ITERATION STEP 453 CPU time [min]: 28.647 Wall time [min]: 1.255 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 453 IS -223.9851249496408343 [AU] ====================================================================== ITERATION STEP 454 CPU time [min]: 28.704 Wall time [min]: 1.258 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 454 IS -223.9852849876436380 [AU] ====================================================================== ITERATION STEP 455 CPU time [min]: 28.761 Wall time [min]: 1.260 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 455 IS -223.9728769370769328 [AU] ====================================================================== ITERATION STEP 456 CPU time [min]: 28.817 Wall time [min]: 1.262 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 456 IS -223.9316520576164464 [AU] ====================================================================== ITERATION STEP 457 CPU time [min]: 28.874 Wall time [min]: 1.265 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 457 IS -223.8619841669918173 [AU] ====================================================================== ITERATION STEP 458 CPU time [min]: 29.015 Wall time [min]: 1.271 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 458 IS -223.9669791728239829 [AU] ====================================================================== ITERATION STEP 459 CPU time [min]: 29.072 Wall time [min]: 1.273 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 459 IS -223.9834950772288664 [AU] ====================================================================== ITERATION STEP 460 CPU time [min]: 29.129 Wall time [min]: 1.276 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 460 IS -223.9851476405044934 [AU] ====================================================================== ITERATION STEP 461 CPU time [min]: 29.186 Wall time [min]: 1.278 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 461 IS -223.9851217060422073 [AU] ====================================================================== ITERATION STEP 462 CPU time [min]: 29.243 Wall time [min]: 1.281 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 462 IS -223.9851003293421172 [AU] ====================================================================== ITERATION STEP 463 CPU time [min]: 29.300 Wall time [min]: 1.283 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 463 IS -223.9850943209629577 [AU] ====================================================================== ITERATION STEP 464 CPU time [min]: 29.356 Wall time [min]: 1.286 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 464 IS -223.9851121466917903 [AU] ====================================================================== ITERATION STEP 465 CPU time [min]: 29.474 Wall time [min]: 1.291 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 465 IS -223.9851145853848209 [AU] ====================================================================== ITERATION STEP 466 CPU time [min]: 29.531 Wall time [min]: 1.293 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 466 IS -223.9851250073535311 [AU] ====================================================================== ITERATION STEP 467 CPU time [min]: 29.588 Wall time [min]: 1.296 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 467 IS -223.9851390986737556 [AU] ====================================================================== ITERATION STEP 468 CPU time [min]: 29.644 Wall time [min]: 1.298 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 468 IS -223.9851512770687805 [AU] ====================================================================== ITERATION STEP 469 CPU time [min]: 29.701 Wall time [min]: 1.301 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 469 IS -223.9851562101463287 [AU] ====================================================================== ITERATION STEP 470 CPU time [min]: 29.758 Wall time [min]: 1.303 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 470 IS -223.9851532181919538 [AU] ====================================================================== ITERATION STEP 471 CPU time [min]: 29.815 Wall time [min]: 1.306 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 471 IS -223.9851598177576761 [AU] ====================================================================== ITERATION STEP 472 CPU time [min]: 29.936 Wall time [min]: 1.311 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 472 IS -223.9851504029382454 [AU] ====================================================================== ITERATION STEP 473 CPU time [min]: 29.995 Wall time [min]: 1.314 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 473 IS -223.9850729644771832 [AU] ====================================================================== ITERATION STEP 474 CPU time [min]: 30.053 Wall time [min]: 1.316 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 474 IS -223.9850975172942640 [AU] ====================================================================== ITERATION STEP 475 CPU time [min]: 30.110 Wall time [min]: 1.318 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 475 IS -223.9850746419605798 [AU] ====================================================================== ITERATION STEP 476 CPU time [min]: 30.166 Wall time [min]: 1.321 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 476 IS -223.9850626551918253 [AU] ====================================================================== ITERATION STEP 477 CPU time [min]: 30.224 Wall time [min]: 1.323 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 477 IS -223.9845283580010005 [AU] ====================================================================== ITERATION STEP 478 CPU time [min]: 30.281 Wall time [min]: 1.326 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 478 IS -223.8323559745197144 [AU] ====================================================================== ITERATION STEP 479 CPU time [min]: 30.396 Wall time [min]: 1.331 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 479 IS -223.8601862046047302 [AU] ====================================================================== ITERATION STEP 480 CPU time [min]: 30.452 Wall time [min]: 1.333 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 480 IS -223.7189433002718317 [AU] ====================================================================== ITERATION STEP 481 CPU time [min]: 30.510 Wall time [min]: 1.336 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 481 IS -223.6376082607011426 [AU] ====================================================================== ITERATION STEP 482 CPU time [min]: 30.568 Wall time [min]: 1.338 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 482 IS -223.9729482143471841 [AU] ====================================================================== ITERATION STEP 483 CPU time [min]: 30.625 Wall time [min]: 1.341 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 483 IS -223.9733905741691729 [AU] ====================================================================== ITERATION STEP 484 CPU time [min]: 30.682 Wall time [min]: 1.343 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 484 IS -223.9769776614546117 [AU] ====================================================================== ITERATION STEP 485 CPU time [min]: 30.740 Wall time [min]: 1.346 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 485 IS -223.9812845657436355 [AU] ====================================================================== ITERATION STEP 486 CPU time [min]: 30.856 Wall time [min]: 1.351 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 486 IS -223.9782587322852692 [AU] ====================================================================== ITERATION STEP 487 CPU time [min]: 30.916 Wall time [min]: 1.353 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 487 IS -223.9818298967683461 [AU] ====================================================================== ITERATION STEP 488 CPU time [min]: 30.973 Wall time [min]: 1.356 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 488 IS -223.9821126578746657 [AU] ====================================================================== ITERATION STEP 489 CPU time [min]: 31.030 Wall time [min]: 1.358 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 489 IS -223.9822083718502483 [AU] ====================================================================== ITERATION STEP 490 CPU time [min]: 31.088 Wall time [min]: 1.361 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 490 IS -223.9824127883481992 [AU] ====================================================================== ITERATION STEP 491 CPU time [min]: 31.145 Wall time [min]: 1.363 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 491 IS -223.9844303993619974 [AU] ====================================================================== ITERATION STEP 492 CPU time [min]: 31.202 Wall time [min]: 1.366 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 492 IS -223.9846232455217887 [AU] ====================================================================== ITERATION STEP 493 CPU time [min]: 31.316 Wall time [min]: 1.371 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 493 IS -223.9848645920499735 [AU] ====================================================================== ITERATION STEP 494 CPU time [min]: 31.373 Wall time [min]: 1.373 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 494 IS -223.9845818539619700 [AU] ====================================================================== ITERATION STEP 495 CPU time [min]: 31.430 Wall time [min]: 1.376 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 495 IS -223.9852023306679598 [AU] ====================================================================== ITERATION STEP 496 CPU time [min]: 31.488 Wall time [min]: 1.378 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 496 IS -223.9852517760809292 [AU] ====================================================================== ITERATION STEP 497 CPU time [min]: 31.545 Wall time [min]: 1.381 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 497 IS -223.9851134572681417 [AU] ====================================================================== ITERATION STEP 498 CPU time [min]: 31.602 Wall time [min]: 1.383 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 498 IS -223.9256652129115537 [AU] ====================================================================== ITERATION STEP 499 CPU time [min]: 31.660 Wall time [min]: 1.386 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 499 IS -223.9552014161471902 [AU] ====================================================================== ITERATION STEP 500 CPU time [min]: 31.776 Wall time [min]: 1.391 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 500 IS -223.9849937343127522 [AU] ====================================================================== ITERATION STEP 501 CPU time [min]: 31.834 Wall time [min]: 1.393 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 501 IS -223.9805134994095397 [AU] ====================================================================== ITERATION STEP 502 CPU time [min]: 31.891 Wall time [min]: 1.396 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 502 IS -223.9768871339427960 [AU] ====================================================================== ITERATION STEP 503 CPU time [min]: 31.948 Wall time [min]: 1.398 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 503 IS -223.9849499450323265 [AU] ====================================================================== ITERATION STEP 504 CPU time [min]: 32.005 Wall time [min]: 1.401 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 504 IS -223.9856741242409157 [AU] ====================================================================== ITERATION STEP 505 CPU time [min]: 32.063 Wall time [min]: 1.403 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 505 IS -223.9854981662674049 [AU] ====================================================================== ITERATION STEP 506 CPU time [min]: 32.120 Wall time [min]: 1.406 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 506 IS -223.9855503945552755 [AU] ====================================================================== ITERATION STEP 507 CPU time [min]: 32.236 Wall time [min]: 1.411 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 507 IS -223.9856401021250463 [AU] ====================================================================== ITERATION STEP 508 CPU time [min]: 32.293 Wall time [min]: 1.413 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 508 IS -223.9856621520653448 [AU] ====================================================================== ITERATION STEP 509 CPU time [min]: 32.353 Wall time [min]: 1.416 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 509 IS -223.9856565099436807 [AU] ====================================================================== ITERATION STEP 510 CPU time [min]: 32.410 Wall time [min]: 1.418 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 510 IS -223.9856957166104507 [AU] ====================================================================== ITERATION STEP 511 CPU time [min]: 32.469 Wall time [min]: 1.421 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 511 IS -223.9857002667177994 [AU] ====================================================================== ITERATION STEP 512 CPU time [min]: 32.527 Wall time [min]: 1.423 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 512 IS -223.9857006856159387 [AU] ====================================================================== ITERATION STEP 513 CPU time [min]: 32.584 Wall time [min]: 1.426 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 513 IS -223.9857009059973620 [AU] ====================================================================== ITERATION STEP 514 CPU time [min]: 32.649 Wall time [min]: 1.429 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 514 IS -223.9857008793741215 [AU] ====================================================================== ITERATION STEP 515 CPU time [min]: 32.706 Wall time [min]: 1.431 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 515 IS -223.9857008561013458 [AU] ====================================================================== ITERATION STEP 516 CPU time [min]: 32.764 Wall time [min]: 1.434 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 516 IS -223.9857009406911743 [AU] ====================================================================== ITERATION STEP 517 CPU time [min]: 32.825 Wall time [min]: 1.436 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 517 IS -223.9857011159376725 [AU] ====================================================================== ITERATION STEP 518 CPU time [min]: 32.882 Wall time [min]: 1.439 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 518 IS -223.9857012269930010 [AU] ====================================================================== ITERATION STEP 519 CPU time [min]: 32.939 Wall time [min]: 1.441 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 519 IS -223.9857012577843420 [AU] ====================================================================== ITERATION STEP 520 CPU time [min]: 32.995 Wall time [min]: 1.444 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 520 IS -223.9857013000691097 [AU] ====================================================================== ITERATION STEP 521 CPU time [min]: 33.061 Wall time [min]: 1.446 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 521 IS -223.9857014460744153 [AU] ====================================================================== ITERATION STEP 522 CPU time [min]: 33.118 Wall time [min]: 1.449 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 522 IS -223.9857018685496257 [AU] ====================================================================== ITERATION STEP 523 CPU time [min]: 33.174 Wall time [min]: 1.451 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 523 IS -223.9857028439579381 [AU] ====================================================================== ITERATION STEP 524 CPU time [min]: 33.231 Wall time [min]: 1.454 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 524 IS -223.9856949260375245 [AU] ====================================================================== ITERATION STEP 525 CPU time [min]: 33.290 Wall time [min]: 1.456 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 525 IS -223.9856945524347225 [AU] ====================================================================== ITERATION STEP 526 CPU time [min]: 33.347 Wall time [min]: 1.459 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 526 IS -223.9856336310624556 [AU] ====================================================================== ITERATION STEP 527 CPU time [min]: 33.404 Wall time [min]: 1.461 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 527 IS -223.9856258658101638 [AU] ====================================================================== ITERATION STEP 528 CPU time [min]: 33.469 Wall time [min]: 1.464 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 528 IS -223.9848245109753293 [AU] ====================================================================== ITERATION STEP 529 CPU time [min]: 33.526 Wall time [min]: 1.467 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 529 IS -223.9851820665665514 [AU] ====================================================================== ITERATION STEP 530 CPU time [min]: 33.583 Wall time [min]: 1.469 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 530 IS -223.9854686640366026 [AU] ====================================================================== ITERATION STEP 531 CPU time [min]: 33.640 Wall time [min]: 1.472 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 531 IS -223.9739811581775371 [AU] ====================================================================== ITERATION STEP 532 CPU time [min]: 33.697 Wall time [min]: 1.474 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 532 IS -223.9815529855465002 [AU] ====================================================================== ITERATION STEP 533 CPU time [min]: 33.754 Wall time [min]: 1.476 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 533 IS -223.9753083988443336 [AU] ====================================================================== ITERATION STEP 534 CPU time [min]: 33.810 Wall time [min]: 1.479 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 534 IS -223.9847529446092835 [AU] ====================================================================== ITERATION STEP 535 CPU time [min]: 33.875 Wall time [min]: 1.482 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 535 IS -223.9856578894620895 [AU] ====================================================================== ITERATION STEP 536 CPU time [min]: 33.934 Wall time [min]: 1.484 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 536 IS -223.9856866266670750 [AU] ====================================================================== ITERATION STEP 537 CPU time [min]: 33.991 Wall time [min]: 1.487 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 537 IS -223.9856869745232189 [AU] ====================================================================== ITERATION STEP 538 CPU time [min]: 34.048 Wall time [min]: 1.489 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 538 IS -223.9856445359471024 [AU] ====================================================================== ITERATION STEP 539 CPU time [min]: 34.105 Wall time [min]: 1.492 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 539 IS -223.9856646327459089 [AU] ====================================================================== ITERATION STEP 540 CPU time [min]: 34.162 Wall time [min]: 1.494 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 540 IS -223.9856945010614027 [AU] ====================================================================== ITERATION STEP 541 CPU time [min]: 34.260 Wall time [min]: 1.498 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 541 IS -223.9856941636276702 [AU] ====================================================================== ITERATION STEP 542 CPU time [min]: 34.365 Wall time [min]: 1.503 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 542 IS -223.9856944090864772 [AU] ====================================================================== ITERATION STEP 543 CPU time [min]: 34.422 Wall time [min]: 1.505 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 543 IS -223.9856953921253080 [AU] ====================================================================== ITERATION STEP 544 CPU time [min]: 34.479 Wall time [min]: 1.508 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 544 IS -223.9856954705252861 [AU] ====================================================================== ITERATION STEP 545 CPU time [min]: 34.536 Wall time [min]: 1.510 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 545 IS -223.9856955890911649 [AU] ====================================================================== ITERATION STEP 546 CPU time [min]: 34.593 Wall time [min]: 1.513 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 546 IS -223.9856952816240607 [AU] ====================================================================== ITERATION STEP 547 CPU time [min]: 34.649 Wall time [min]: 1.515 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 547 IS -223.9856956661628828 [AU] ====================================================================== ITERATION STEP 548 CPU time [min]: 34.743 Wall time [min]: 1.519 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 548 IS -223.9856966375184015 [AU] ====================================================================== ITERATION STEP 549 CPU time [min]: 34.828 Wall time [min]: 1.524 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 549 IS -223.9856989170828001 [AU] ====================================================================== ITERATION STEP 550 CPU time [min]: 34.885 Wall time [min]: 1.526 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 550 IS -223.9856989572655266 [AU] ====================================================================== ITERATION STEP 551 CPU time [min]: 34.943 Wall time [min]: 1.529 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 551 IS -223.9856994704874751 [AU] ====================================================================== ITERATION STEP 552 CPU time [min]: 35.000 Wall time [min]: 1.531 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 552 IS -223.9856994457500718 [AU] ====================================================================== ITERATION STEP 553 CPU time [min]: 35.057 Wall time [min]: 1.534 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 553 IS -223.9856996631231141 [AU] ====================================================================== ITERATION STEP 554 CPU time [min]: 35.113 Wall time [min]: 1.536 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 554 IS -223.9857031119645399 [AU] ====================================================================== ITERATION STEP 555 CPU time [min]: 35.203 Wall time [min]: 1.540 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 555 IS -223.9856970820617903 [AU] ====================================================================== ITERATION STEP 556 CPU time [min]: 35.308 Wall time [min]: 1.545 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 556 IS -223.9856988714139447 [AU] ====================================================================== ITERATION STEP 557 CPU time [min]: 35.364 Wall time [min]: 1.547 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 557 IS -223.9856990264656247 [AU] ====================================================================== ITERATION STEP 558 CPU time [min]: 35.421 Wall time [min]: 1.550 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 558 IS -223.9856998962955572 [AU] ====================================================================== ITERATION STEP 559 CPU time [min]: 35.478 Wall time [min]: 1.552 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 559 IS -223.9857008209532410 [AU] ====================================================================== ITERATION STEP 560 CPU time [min]: 35.535 Wall time [min]: 1.555 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 560 IS -223.9857005310751674 [AU] ====================================================================== ITERATION STEP 561 CPU time [min]: 35.591 Wall time [min]: 1.557 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 561 IS -223.9857019392684663 [AU] ====================================================================== ITERATION STEP 562 CPU time [min]: 35.685 Wall time [min]: 1.561 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 562 IS -223.9857017152012020 [AU] ====================================================================== ITERATION STEP 563 CPU time [min]: 35.792 Wall time [min]: 1.566 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 563 IS -223.9856929833144363 [AU] ====================================================================== ITERATION STEP 564 CPU time [min]: 35.849 Wall time [min]: 1.568 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 564 IS -223.9856974708869757 [AU] ====================================================================== ITERATION STEP 565 CPU time [min]: 35.906 Wall time [min]: 1.571 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 565 IS -223.9857000530486175 [AU] ====================================================================== ITERATION STEP 566 CPU time [min]: 35.962 Wall time [min]: 1.573 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 566 IS -223.9856979458353976 [AU] ====================================================================== ITERATION STEP 567 CPU time [min]: 36.019 Wall time [min]: 1.576 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 567 IS -223.9857006004493769 [AU] ====================================================================== ITERATION STEP 568 CPU time [min]: 36.078 Wall time [min]: 1.578 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 568 IS -223.9857010773958450 [AU] ====================================================================== ITERATION STEP 569 CPU time [min]: 36.165 Wall time [min]: 1.582 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 569 IS -223.9857052584365533 [AU] ====================================================================== ITERATION STEP 570 CPU time [min]: 36.270 Wall time [min]: 1.586 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 570 IS -223.9857093430226769 [AU] ====================================================================== ITERATION STEP 571 CPU time [min]: 36.328 Wall time [min]: 1.589 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 571 IS -223.9857047576925311 [AU] ====================================================================== ITERATION STEP 572 CPU time [min]: 36.385 Wall time [min]: 1.591 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 572 IS -223.9857059258961840 [AU] ====================================================================== ITERATION STEP 573 CPU time [min]: 36.442 Wall time [min]: 1.594 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 573 IS -223.9857095310345869 [AU] ====================================================================== ITERATION STEP 574 CPU time [min]: 36.498 Wall time [min]: 1.596 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 574 IS -223.9857050060381880 [AU] ====================================================================== ITERATION STEP 575 CPU time [min]: 36.557 Wall time [min]: 1.599 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 575 IS -223.9856863387158228 [AU] ====================================================================== ITERATION STEP 576 CPU time [min]: 36.645 Wall time [min]: 1.603 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 576 IS -223.9857110917857881 [AU] ====================================================================== ITERATION STEP 577 CPU time [min]: 36.730 Wall time [min]: 1.607 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 577 IS -223.9856918009493256 [AU] ====================================================================== ITERATION STEP 578 CPU time [min]: 36.788 Wall time [min]: 1.610 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 578 IS -223.9857063608314434 [AU] ====================================================================== ITERATION STEP 579 CPU time [min]: 36.845 Wall time [min]: 1.612 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 579 IS -223.9856997276270647 [AU] ====================================================================== ITERATION STEP 580 CPU time [min]: 36.904 Wall time [min]: 1.615 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 580 IS -223.9857092601784530 [AU] ====================================================================== ITERATION STEP 581 CPU time [min]: 36.961 Wall time [min]: 1.617 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 581 IS -223.9857052791357148 [AU] ====================================================================== ITERATION STEP 582 CPU time [min]: 37.017 Wall time [min]: 1.620 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 582 IS -223.9857101283025145 [AU] ====================================================================== ITERATION STEP 583 CPU time [min]: 37.105 Wall time [min]: 1.624 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 583 IS -223.9857100317598508 [AU] ====================================================================== ITERATION STEP 584 CPU time [min]: 37.251 Wall time [min]: 1.630 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 584 IS -223.9857103850030171 [AU] ====================================================================== ITERATION STEP 585 CPU time [min]: 37.315 Wall time [min]: 1.633 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 585 IS -223.9857104429605670 [AU] ====================================================================== ITERATION STEP 586 CPU time [min]: 37.379 Wall time [min]: 1.635 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 586 IS -223.9857111627715085 [AU] ====================================================================== ITERATION STEP 587 CPU time [min]: 37.443 Wall time [min]: 1.638 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 587 IS -223.9857095133045846 [AU] ====================================================================== ITERATION STEP 588 CPU time [min]: 37.507 Wall time [min]: 1.641 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 588 IS -223.9857107916823793 [AU] ====================================================================== ITERATION STEP 589 CPU time [min]: 37.632 Wall time [min]: 1.647 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 589 IS -223.9857108053891750 [AU] ====================================================================== ITERATION STEP 590 CPU time [min]: 37.696 Wall time [min]: 1.649 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 590 IS -223.9857109903887249 [AU] ====================================================================== ITERATION STEP 591 CPU time [min]: 37.760 Wall time [min]: 1.652 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 591 IS -223.9857090937396720 [AU] ====================================================================== ITERATION STEP 592 CPU time [min]: 37.824 Wall time [min]: 1.655 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 592 IS -223.9857097505279171 [AU] ====================================================================== ITERATION STEP 593 CPU time [min]: 37.888 Wall time [min]: 1.658 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 593 IS -223.9857106459727731 [AU] ====================================================================== ITERATION STEP 594 CPU time [min]: 37.951 Wall time [min]: 1.660 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 594 IS -223.9854225110877906 [AU] ====================================================================== ITERATION STEP 595 CPU time [min]: 38.070 Wall time [min]: 1.666 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 595 IS -223.9856385829108092 [AU] ====================================================================== ITERATION STEP 596 CPU time [min]: 38.134 Wall time [min]: 1.668 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 596 IS -223.9857000142011145 [AU] ====================================================================== ITERATION STEP 597 CPU time [min]: 38.198 Wall time [min]: 1.671 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 597 IS -223.9857120442609641 [AU] ====================================================================== ITERATION STEP 598 CPU time [min]: 38.262 Wall time [min]: 1.674 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 598 IS -223.9857111884460323 [AU] ====================================================================== ITERATION STEP 599 CPU time [min]: 38.326 Wall time [min]: 1.677 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 599 IS -223.9857113940589670 [AU] ====================================================================== ITERATION STEP 600 CPU time [min]: 38.389 Wall time [min]: 1.680 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 600 IS -223.9857118374080187 [AU] ====================================================================== ITERATION STEP 601 CPU time [min]: 38.461 Wall time [min]: 1.683 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 601 IS -223.9857110882995812 [AU] ====================================================================== ITERATION STEP 602 CPU time [min]: 38.525 Wall time [min]: 1.685 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 602 IS -223.9857122610627584 [AU] ====================================================================== ITERATION STEP 603 CPU time [min]: 38.589 Wall time [min]: 1.688 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 603 IS -223.9857123713803162 [AU] ====================================================================== ITERATION STEP 604 CPU time [min]: 38.652 Wall time [min]: 1.691 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 604 IS -223.9857125109330127 [AU] ====================================================================== ITERATION STEP 605 CPU time [min]: 38.716 Wall time [min]: 1.694 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 605 IS -223.9857125367350363 [AU] ====================================================================== ITERATION STEP 606 CPU time [min]: 38.780 Wall time [min]: 1.697 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 606 IS -223.9857125113066445 [AU] ====================================================================== ITERATION STEP 607 CPU time [min]: 38.904 Wall time [min]: 1.702 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 607 IS -223.9857123386718740 [AU] ====================================================================== ITERATION STEP 608 CPU time [min]: 38.968 Wall time [min]: 1.705 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 608 IS -223.9857125274547798 [AU] ====================================================================== ITERATION STEP 609 CPU time [min]: 39.032 Wall time [min]: 1.708 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 609 IS -223.9857125295326341 [AU] ====================================================================== ITERATION STEP 610 CPU time [min]: 39.096 Wall time [min]: 1.710 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 610 IS -223.9857125504491364 [AU] ====================================================================== ITERATION STEP 611 CPU time [min]: 39.160 Wall time [min]: 1.713 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 611 IS -223.9857125496394303 [AU] ====================================================================== ITERATION STEP 612 CPU time [min]: 39.231 Wall time [min]: 1.716 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 612 IS -223.9857125573404630 [AU] ====================================================================== ITERATION STEP 613 CPU time [min]: 39.295 Wall time [min]: 1.719 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 613 IS -223.9857125581108903 [AU] ====================================================================== ITERATION STEP 614 CPU time [min]: 39.359 Wall time [min]: 1.722 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 614 IS -223.9857125587827795 [AU] ====================================================================== ITERATION STEP 615 CPU time [min]: 39.423 Wall time [min]: 1.725 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 615 IS -223.9857125587188875 [AU] ====================================================================== ITERATION STEP 616 CPU time [min]: 39.487 Wall time [min]: 1.727 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 616 IS -223.9857125588116276 [AU] ====================================================================== ITERATION STEP 617 CPU time [min]: 39.551 Wall time [min]: 1.730 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 617 IS -223.9857125589196016 [AU] ====================================================================== ITERATION STEP 618 CPU time [min]: 39.623 Wall time [min]: 1.733 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 618 IS -223.9857125589257407 [AU] ====================================================================== ITERATION STEP 619 CPU time [min]: 39.739 Wall time [min]: 1.738 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 619 IS -223.9857125589250302 [AU] ====================================================================== ITERATION STEP 620 CPU time [min]: 39.803 Wall time [min]: 1.741 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 620 IS -223.9857125589256839 [AU] ====================================================================== ITERATION STEP 621 CPU time [min]: 39.867 Wall time [min]: 1.744 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 621 IS -223.9857125589227280 [AU] ====================================================================== ITERATION STEP 622 CPU time [min]: 39.931 Wall time [min]: 1.747 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 622 IS -223.9857125589254565 [AU] ====================================================================== ITERATION STEP 623 CPU time [min]: 39.995 Wall time [min]: 1.749 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 623 IS -223.9857125589244902 [AU] ====================================================================== ITERATION STEP 624 CPU time [min]: 40.067 Wall time [min]: 1.753 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 624 IS -223.9857125589253997 [AU] ====================================================================== ITERATION STEP 625 CPU time [min]: 40.131 Wall time [min]: 1.755 ALPHA OCC: 9 3 BETA OCC: 9 3 ***HARTREE-FOCK ENERGY IN STEP 625 IS -223.9857125589259397 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A' A" FINAL ALPHA OCC: 9 3 FINAL BETA OCC: 9 3 ***FINAL HARTREE-FOCK ENERGY: -223.9857125589259397 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2016-08-31 18:27:08 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed Aug 31 18:27:08 EDT 2016 Allocated memory: 716800 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 42 1 100 % second part 100 % integral transformation is completed! CPU and WC time 13.38 1.20 AOs -> MOs Integrals are written to fort.55 Wed Aug 31 18:27:11 EDT 2016 ovirt terminated normally ************************ 2016-08-31 18:27:11 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 6.2933E+12 Probable CPU time per iteration step (hours): 62.93 Required memory (Mbytes): 5698.1 Number of intermediates: 50 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 16.7 ************************ 2016-08-31 18:27:13 ************************* Executing xmrcc... ********************************************************************** CI( 4 ) calculation Allocation of5698.1 Mbytes of memory... Number of spinorbitals: 78 Number of alpha electrons: 9 Number of beta electrons: 9 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 306 Number of 2 -fold excitations: 52758 Number of 3 -fold excitations: 4568344 Number of 4 -fold excitations: 218119752 Total number of configurations: 222741161 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 13.0 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 23390.7539 23390.7539 Integer: 6.4478 Total: 23397.2017 23397.2017 ************************ 2016-08-31 18:27:14 ************************* Executing mrcc... ********************************************************************** CISDTQ calculation OpenMP parallel version is running. Number of CPUs: 24 Allocation of23390.8 Mbytes of memory... Number of spinorbitals: 78 Number of alpha electrons: 9 Number of beta electrons: 9 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 306 Number of 2-fold excitations: 52758 Number of 3-fold excitations: 4568344 Number of 4-fold excitations: 218119752 Total number of determinants: 222741161 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 13.0 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -223.985712558926 Calculation of diagonal elements of Hamiltonian... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: 0.89752370 Convergence: 1.00000000 CPU time [min]: 292.588 Wall time [min]: 17.971 Iteration 1 CI energy: -224.13886168 Energy decrease: 0.15314912 ====================================================================== Norm of residual vector: 0.88908893 Convergence: 0.70641223 CPU time [min]: 579.497 Wall time [min]: 35.118 Iteration 2 CI energy: -224.17608711 Energy decrease: 0.03722543 ====================================================================== Norm of residual vector: 0.26733443 Convergence: 0.29284776 CPU time [min]: 826.538 Wall time [min]: 49.916 Iteration 3 CI energy: -224.41118842 Energy decrease: 0.23510131 ====================================================================== Norm of residual vector: 0.09075226 Convergence: 0.08576051 CPU time [min]: 1095.904 Wall time [min]: 66.412 Iteration 4 CI energy: -224.43060638 Energy decrease: 0.01941796 ====================================================================== Norm of residual vector: 0.03637194 Convergence: 0.03623617 CPU time [min]: 1360.658 Wall time [min]: 82.194 Iteration 5 CI energy: -224.43330064 Energy decrease: 0.00269425 ====================================================================== Norm of residual vector: 0.01322004 Convergence: 0.01240486 CPU time [min]: 1633.109 Wall time [min]: 98.413 Iteration 6 CI energy: -224.43367703 Energy decrease: 0.00037639 ====================================================================== Norm of residual vector: 0.00745912 Convergence: 0.00525067 CPU time [min]: 1916.446 Wall time [min]: 115.260 Iteration 7 CI energy: -224.43373039 Energy decrease: 0.00005336 ====================================================================== Norm of residual vector: 0.00642993 Convergence: 0.00499378 CPU time [min]: 2206.561 Wall time [min]: 132.495 Iteration 8 CI energy: -224.43375983 Energy decrease: 0.00002944 ====================================================================== Norm of residual vector: 0.00635096 Convergence: 0.00379903 CPU time [min]: 2511.480 Wall time [min]: 151.411 Iteration 9 CI energy: -224.43377848 Energy decrease: 0.00001865 ====================================================================== Norm of residual vector: 0.00823357 Convergence: 0.00606280 CPU time [min]: 2827.309 Wall time [min]: 176.785 Iteration 10 CI energy: -224.43380742 Energy decrease: 0.00002893 ====================================================================== Norm of residual vector: 0.06110507 Convergence: 0.03816642 CPU time [min]: 3157.352 Wall time [min]: 196.277 Iteration 11 CI energy: -224.43403813 Energy decrease: 0.00023071 ====================================================================== Norm of residual vector: 0.38294811 Convergence: 0.22577213 CPU time [min]: 3572.473 Wall time [min]: 220.274 Iteration 12 CI energy: -224.51539652 Energy decrease: 0.08135839 ====================================================================== Norm of residual vector: 0.21900386 Convergence: 0.14764642 CPU time [min]: 25565.735 Wall time [min]: 1191.822 Iteration 13 CI energy: -224.55911723 Energy decrease: 0.04372070 ====================================================================== Norm of residual vector: 0.13764752 Convergence: 0.09459585 CPU time [min]: 25915.097 Wall time [min]: 1214.425 Iteration 14 CI energy: -224.57535142 Energy decrease: 0.01623419 ====================================================================== Norm of residual vector: 0.11752024 Convergence: 0.06482076 CPU time [min]: 26278.820 Wall time [min]: 1235.617 Iteration 15 CI energy: -224.58257171 Energy decrease: 0.00722029 ====================================================================== Norm of residual vector: 0.09104543 Convergence: 0.06418948 CPU time [min]: 26655.774 Wall time [min]: 1257.490 Iteration 16 CI energy: -224.58905985 Energy decrease: 0.00648814 ====================================================================== Norm of residual vector: 0.05430683 Convergence: 0.03543696 CPU time [min]: 27073.984 Wall time [min]: 1281.391 Iteration 17 CI energy: -224.59161386 Energy decrease: 0.00255401 ====================================================================== Norm of residual vector: 0.03424381 Convergence: 0.01881391 CPU time [min]: 27481.671 Wall time [min]: 1306.090 Iteration 18 CI energy: -224.59243366 Energy decrease: 0.00081981 ====================================================================== Norm of residual vector: 0.02280707 Convergence: 0.01547640 CPU time [min]: 27895.128 Wall time [min]: 1330.658 Iteration 19 CI energy: -224.59286488 Energy decrease: 0.00043121 ====================================================================== Norm of residual vector: 0.01677188 Convergence: 0.01067129 CPU time [min]: 28324.480 Wall time [min]: 1356.133 Iteration 20 CI energy: -224.59305778 Energy decrease: 0.00019290 ====================================================================== Norm of residual vector: 0.01362920 Convergence: 0.00801470 CPU time [min]: 28754.138 Wall time [min]: 1381.428 Iteration 21 CI energy: -224.59316717 Energy decrease: 0.00010938 ====================================================================== Norm of residual vector: 0.01286345 Convergence: 0.00738691 CPU time [min]: 29264.263 Wall time [min]: 1411.040 Iteration 22 CI energy: -224.59324912 Energy decrease: 0.00008195 ====================================================================== Norm of residual vector: 0.01150028 Convergence: 0.00797340 CPU time [min]: 29699.797 Wall time [min]: 1436.184 Iteration 23 CI energy: -224.59333059 Energy decrease: 0.00008147 ====================================================================== Norm of residual vector: 0.00909518 Convergence: 0.00518112 CPU time [min]: 30175.490 Wall time [min]: 1463.307 Iteration 24 CI energy: -224.59337945 Energy decrease: 0.00004885 ====================================================================== Norm of residual vector: 0.00660045 Convergence: 0.00374082 CPU time [min]: 30630.594 Wall time [min]: 1490.443 Iteration 25 CI energy: -224.59340750 Energy decrease: 0.00002806 ====================================================================== Norm of residual vector: 0.00413126 Convergence: 0.00245650 CPU time [min]: 31147.944 Wall time [min]: 1519.908 Iteration 26 CI energy: -224.59342109 Energy decrease: 0.00001359 ====================================================================== Norm of residual vector: 0.00262171 Convergence: 0.00151660 CPU time [min]: 33155.161 Wall time [min]: 1614.613 Iteration 27 CI energy: -224.59342622 Energy decrease: 0.00000513 ======================================================================