date Thu Aug 6 10:45:03 UTC 2026 master hostname gpu009 master system Linux gpu009 3.10.0-1160.el7.x86_64 #1 SMP Mon Oct 19 16:18:59 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux user manishaj.sbb.iitmandi output data in /home/manishaj.sbb.iitmandi/periodic_dft/3hypss/th-2d3h/GO4O3-th.out mpirun executable in /home/apps/spack/opt/spack/linux-centos7-cascadelake/oneapi-2024.0.2/intel-oneapi-mpi-2021.11.0-hod2cvwhm3tt5zcfko7d2oy3hoaj5waf/mpi/2021.11/bin Pcrystal executable in /home/bhaskarm.scs.iitmandi/soft/share/CRYSTAL17/bin/Linux-ifort17_XE_emt64/v1.0.2 input data in /home/manishaj.sbb.iitmandi/periodic_dft/3hypss/th-2d3h/GO4O3-th.d12 temporary directory /scratch/manishaj.sbb.iitmandi/tmp_p16688_manishaj.sbb.iitmandi copying Pcrystal executable in /scratch/manishaj.sbb.iitmandi/tmp_p16688_manishaj.sbb.iitmandi copying GO4O3-th.d12 in /scratch/manishaj.sbb.iitmandi/tmp_p16688_manishaj.sbb.iitmandi GO4O3-th HELIX 7 3 23 37 7 0.065888400 22.446886202 88.869817156 6 0.058419509 21.137393370 88.317863705 6 0.108377247 20.788077946 87.400869454 8 0.150547556 21.541067647 87.202944542 1 0.034087779 22.844321540 89.542098307 1 0.056516640 20.410468440 89.128902757 1 0.017939862 21.107406208 87.751770873 6 0.174229157 19.210652318 85.580736149 8 0.162584529 20.383766289 85.234914503 7 0.102524280 19.559296490 86.889601355 6 0.153386855 18.419400700 86.686659957 6 0.112731876 17.331484560 86.192357603 6 0.056295352 17.517203182 86.943515104 6 0.046799610 18.981313285 87.040035301 8 0.136236805 15.991944328 86.483511045 1 0.195110255 17.989882033 86.974115309 1 0.104114196 17.456593622 85.127838176 1 0.020614193 17.048145508 86.400634890 1 0.059525931 17.080231459 87.939376254 1 0.067254319 19.391718790 87.933522084 1 0.000573743 19.221565744 87.045670218 1 0.169358071 15.956673115 86.037959418 7 0.210508449 18.508142804 84.783311049 6 0.236435838 18.873170102 83.640458929 6 0.191178025 19.088231647 82.633085653 8 0.143424678 18.524510104 82.711964398 6 0.277292705 17.672556528 83.229662131 6 0.289915688 16.960626123 84.480356899 6 0.232022080 17.012348395 85.201481348 8 0.332672727 17.764883648 85.154861829 1 0.261444441 19.782739317 83.813529840 1 0.255194999 17.014215333 82.525094781 1 0.317316609 18.045137560 82.780394268 1 0.304791563 15.939948592 84.309366750 1 0.237837169 16.882923252 86.275519033 1 0.202586879 16.245888285 84.824155712 1 0.369890452 17.850004674 84.552761630 OPTGEOM FULLOPTG MAXCYCLE 500 ENDOPT END 9 4 0 0 7 2. 1. 13770. 0.000877 1590.0 0.00915 326.5 0.0486 91.66 0.1691 30.46 0.3708 11.50 0.4165 4.76 0.1306 0 1 3 7. 1. 19. -0.1094 0.1244 4.53 -0.1289 0.5323 1.37 1.0 1.0 0 1 1 0. 1. 0.45 1. 1. 0 1 1 0. 1.0 0.205 1. 1. 8 10 0 0 5 2.0 1.00 15902.6475 0.514998037E-03 2384.95378 0.398197644E-02 542.719572 0.204769719E-01 153.404079 0.802623679E-01 49.5457161 0.237668399 0 0 1 2.0 1.00 17.3396499 1.00000000 0 0 1 0.0 1.00 6.33033553 1.00000000 0 0 1 0.0 1.00 1.69958822 1.00000000 0 0 1 0.0 1.00 0.689544913 1.00000000 0 0 1 0.0 1.00 0.239360282 1.00000000 0 2 4 4.0 1.00 63.2705240 0.607092060E-02 14.6233123 0.419476887E-01 4.44895180 0.161568840 1.52815132 0.356827793 0 2 1 0.0 1.00 0.529973159 1.00000000 0 2 1 0.0 1.00 0.175094460 1.00000000 0 3 1 0.00 1.00 0.1200000000D+01 0.1000000000D+01 7 10 0 0 5 2.0 1.00 11913.4168 -0.522970174E-03 1786.72138 -0.404284040E-02 406.590128 -0.207727151E-01 114.925251 -0.811831378E-01 37.1058834 -0.238714974 0 0 1 2.0 1.00 12.9716762 1.00000000 0 0 1 0.0 1.00 4.73022912 1.00000000 0 0 1 0.0 1.00 1.25251843 1.00000000 0 0 1 0.0 1.00 0.512600712 1.00000000 0 0 1 0.0 1.00 0.179397140 1.00000000 0 2 4 3.0 1.00 49.2187584 0.555269535E-02 11.3489353 0.380546180E-01 3.42850882 0.149414122 1.17995126 0.348981874 0 2 1 0.0 1.00 0.417261226 1.00000000 0 2 1 0.0 1.00 0.142951313 1.00000000 0 3 1 0.00 1.00 0.1000000000D+01 0.1000000000D+01 6 10 0 0 5 2.0 1.00 8506.03840 0.533736640E-03 1275.73290 0.412502320E-02 290.311870 0.211713370E-01 82.0562000 0.824178600E-01 26.4796410 0.240128580 0 0 1 2.0 1.00 9.24145850 1.00000000 0 0 1 0.0 1.00 3.36435300 1.00000000 0 0 1 0.0 1.00 0.871741640 1.00000000 0 0 1 0.0 1.00 0.363523520 1.00000000 0 0 1 0.0 1.00 0.128731350 1.00000000 0 2 4 2.0 1.00 34.7094960 0.533009740E-02 7.95908830 0.358658140E-01 2.37869720 0.142002990 0.815400650 0.342031050 0 2 1 0.0 1.00 0.289537850 1.00000000 0 2 1 0.0 1.00 0.100847540 1.00000000 0 3 1 0.00 1.00 0.8000000000D+00 0.1000000000D+01 1 3 0 0 3 1. 1.00 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573262D+00 0 0 1 0. 1.00 0.1612777588D+00 0.1000000000D+01 0 2 1 0. 1. 1.1 1. 99 0 END DFT B3LYP-D3 END TOLINTEG 6 6 6 6 14 MAXCYCLE 500 SHRINK 4 4 DFTD3 ABC END END Thu Aug 6 10:45:03 UTC 2026 40 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.2 - March 1st, 2018 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 06 08 2026 TIME 10:45:09.0 GO4O3-th POLYMER CALCULATION POLYMER WITH CYCLIC/HELIX SYMMETRY POLYMER GROUP N.100 : P N1 ROTATION ORDER : 7 CRYSTALLOGRAPHIC REPEAT: 3 LATTICE PARAMETER (ANGSTROMS) - CONVENTIONAL CELL 23.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 37 INPUT COORDINATES ATOM AT. N. COORDINATES 1 7 6.588840000000E-02 2.244688620200E+01 8.886981715600E+01 2 6 5.841950900000E-02 2.113739337000E+01 8.831786370500E+01 3 6 1.083772470000E-01 2.078807794600E+01 8.740086945400E+01 4 8 1.505475560000E-01 2.154106764700E+01 8.720294454200E+01 5 1 3.408777900000E-02 2.284432154000E+01 8.954209830700E+01 6 1 5.651664000000E-02 2.041046844000E+01 8.912890275700E+01 7 1 1.793986200000E-02 2.110740620800E+01 8.775177087300E+01 8 6 1.742291570000E-01 1.921065231800E+01 8.558073614900E+01 9 8 1.625845290000E-01 2.038376628900E+01 8.523491450300E+01 10 7 1.025242800000E-01 1.955929649000E+01 8.688960135500E+01 11 6 1.533868550000E-01 1.841940070000E+01 8.668665995700E+01 12 6 1.127318760000E-01 1.733148456000E+01 8.619235760300E+01 13 6 5.629535200000E-02 1.751720318200E+01 8.694351510400E+01 14 6 4.679961000000E-02 1.898131328500E+01 8.704003530100E+01 15 8 1.362368050000E-01 1.599194432800E+01 8.648351104500E+01 16 1 1.951102550000E-01 1.798988203300E+01 8.697411530900E+01 17 1 1.041141960000E-01 1.745659362200E+01 8.512783817600E+01 18 1 2.061419300000E-02 1.704814550800E+01 8.640063489000E+01 19 1 5.952593100000E-02 1.708023145900E+01 8.793937625400E+01 20 1 6.725431900000E-02 1.939171879000E+01 8.793352208400E+01 21 1 5.737430000000E-04 1.922156574400E+01 8.704567021800E+01 22 1 1.693580710000E-01 1.595667311500E+01 8.603795941800E+01 23 7 2.105084490000E-01 1.850814280400E+01 8.478331104900E+01 24 6 2.364358380000E-01 1.887317010200E+01 8.364045892900E+01 25 6 1.911780250000E-01 1.908823164700E+01 8.263308565300E+01 26 8 1.434246780000E-01 1.852451010400E+01 8.271196439800E+01 27 6 2.772927050000E-01 1.767255652800E+01 8.322966213100E+01 28 6 2.899156880000E-01 1.696062612300E+01 8.448035689900E+01 29 6 2.320220800000E-01 1.701234839500E+01 8.520148134800E+01 30 8 3.326727270000E-01 1.776488364800E+01 8.515486182900E+01 31 1 2.614444410000E-01 1.978273931700E+01 8.381352984000E+01 32 1 2.551949990000E-01 1.701421533300E+01 8.252509478100E+01 33 1 3.173166090000E-01 1.804513756000E+01 8.278039426800E+01 34 1 3.047915630000E-01 1.593994859200E+01 8.430936675000E+01 35 1 2.378371690000E-01 1.688292325200E+01 8.627551903300E+01 36 1 2.025868790000E-01 1.624588828500E+01 8.482415571200E+01 37 1 3.698904520000E-01 1.785000467400E+01 8.455276163000E+01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 23.00000 500.00000 500.00000 90.00000 90.00000 90.00000 23.000000 COORDINATES OF THE EQUIVALENT ATOMS (ANGSTROMS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 7 N 1.51543320000E+00 2.24468862020E+01 8.88698171560E+01 2 1 2 7 N 1.13725760571E+01 -5.54858162633E+01 7.29591070059E+01 3 1 3 7 N -1.77028108571E+00 -9.16365673780E+01 2.10870118582E+00 4 1 4 7 N 8.08686177143E+00 -5.87831142117E+01 -7.03295996369E+01 5 1 5 7 N -5.05599537143E+00 1.83352229130E+01 -8.98082774706E+01 6 1 6 7 N 4.80114748571E+00 8.16467632138E+01 -4.16594906140E+01 7 1 7 7 N -8.34170965714E+00 8.34766255242E+01 3.78597423737E+01 8 2 1 6 C 1.34364870700E+00 2.11373933700E+01 8.83178637050E+01 9 2 2 6 C 1.12007915641E+01 -5.58707371048E+01 7.15911669360E+01 10 2 3 6 C -1.94206557871E+00 -9.08070629844E+01 9.54861270517E-01 11 2 4 6 C 7.91507727843E+00 -5.73638183102E+01 -7.04004744073E+01 12 2 5 6 C -5.22777986443E+00 1.92755515602E+01 -8.87428169484E+01 13 2 6 6 C 4.62936299271E+00 8.14000379562E+01 -4.02600083038E+01 14 2 7 6 C -8.51349415014E+00 8.22286355130E+01 3.85394077480E+01 15 3 1 6 C 2.49267668100E+00 2.07880779460E+01 8.74008694540E+01 16 3 2 6 C -1.06501804619E+01 -5.53715967346E+01 7.07463245763E+01 17 3 3 6 C -7.93037604714E-01 -8.98353296994E+01 8.18354330669E-01 18 3 4 6 C 9.06410525243E+00 -5.66512270937E+01 -6.97258534174E+01 19 3 5 6 C -4.07875189043E+00 1.91924049880E+01 -8.77650713939E+01 20 3 6 6 C 5.77839096671E+00 8.05837646600E+01 -3.97154005297E+01 21 3 7 6 C -7.36446617614E+00 8.12939059338E+01 3.82407769800E+01 22 4 1 8 O 3.46259378800E+00 2.15410676470E+01 8.72029445420E+01 23 4 2 8 O -9.68026335486E+00 -5.47473714078E+01 7.12116314664E+01 24 4 3 8 O 1.76879502286E-01 -8.98099231497E+01 1.59650744403E+00 25 4 4 8 O 1.00340223594E+01 -5.72437709713E+01 -6.92208192465E+01 26 4 5 8 O -3.10883478343E+00 1.84281083086E+01 -8.79134571970E+01 27 4 6 8 O 6.74830807371E+00 8.02232461672E+01 -4.04054687705E+01 28 4 7 8 O -6.39454906914E+00 8.16086434059E+01 3.75286617616E+01 29 5 1 1 H 7.84018917000E-01 2.28443215400E+01 8.95420983070E+01 30 5 2 1 H 1.06411617741E+01 -5.57636299521E+01 7.36889949070E+01 31 5 3 1 H -2.50169536871E+00 -9.23804307195E+01 2.34657536052E+00 32 5 4 1 H 7.35544748843E+00 -5.94328829378E+01 -7.07628632939E+01 33 5 5 1 H -5.78740965443E+00 1.82688379060E+01 -9.05864225886E+01 34 5 6 1 H 4.06973320271E+00 8.22137511901E+01 -4.21965580479E+01 35 5 7 1 H -9.07312394014E+00 8.42500329732E+01 3.79681753559E+01 36 6 1 1 H 1.29988272000E+00 2.04104684400E+01 8.91289027570E+01 37 6 2 1 H 1.11570255771E+01 -5.69580632498E+01 7.15285087182E+01 38 6 3 1 H -1.98583156571E+00 -9.14360115797E+01 6.56886988730E-02 39 6 4 1 H 7.87131129143E+00 -5.70607782354E+01 -7.14465962505E+01 40 6 5 1 H -5.27154585143E+00 2.02823849479E+01 -8.91581369782E+01 41 6 6 1 H 4.58559700571E+00 8.23524985802E+01 -3.97317820669E+01 42 6 7 1 H -8.55726013714E+00 8.24095010968E+01 3.96134151215E+01 43 7 1 1 H 4.12616826000E-01 2.11074062080E+01 8.77517708730E+01 44 7 2 1 H 1.02697596831E+01 -5.54468445965E+01 7.12147689210E+01 45 7 3 1 H -2.87309745971E+00 -9.02484905103E+01 1.05159345496E+00 46 7 4 1 H 6.98404539743E+00 -5.70911823361E+01 -6.99034533313E+01 47 7 5 1 H -6.15881174543E+00 1.90569505850E+01 -8.82197739885E+01 48 7 6 1 H 3.69833111171E+00 8.08548110247E+01 -4.01048054769E+01 49 7 7 1 H -9.44452603114E+00 8.17673496252E+01 3.82098995477E+01 50 8 1 6 C 4.00727061100E+00 1.92106523180E+01 8.55807361490E+01 51 8 2 6 C -9.13558653186E+00 -5.49320680068E+01 6.83782090054E+01 52 8 3 6 C 7.21556325286E-01 -8.77098207124E+01 -3.14504180506E-01 53 8 4 6 C 1.05786991824E+01 -5.44402894674E+01 -6.87703893038E+01 54 8 5 6 C -2.56415796043E+00 1.98238901261E+01 -8.54407686210E+01 55 8 6 6 C 7.29298489671E+00 7.91602761210E+01 -3.77725064926E+01 56 8 7 6 C -5.84987224614E+00 7.88873596214E+01 3.83392234435E+01 57 9 1 8 O 3.73944416700E+00 2.03837662890E+01 8.52349145030E+01 58 9 2 8 O -9.40341297586E+00 -5.39302691593E+01 6.90797701709E+01 59 9 3 8 O 4.53729881286E-01 -8.76337119536E+01 9.06149929643E-01 60 9 4 8 O 1.03108727384E+01 -5.53471822449E+01 -6.79498196908E+01 61 9 5 8 O -2.83198440443E+00 1.86169045709E+01 -8.56381891603E+01 62 9 6 8 O 7.02515845271E+00 7.85620825292E+01 -3.88392554914E+01 63 9 7 8 O -6.11769869014E+00 7.93484099686E+01 3.72064297389E+01 64 10 1 7 N 2.35805844000E+00 1.95592964900E+01 8.68896013550E+01 65 10 2 7 N -1.07847987029E+01 -5.57380039454E+01 6.94668541032E+01 66 10 3 7 N -9.27655845714E-01 -8.90634505618E+01 -2.65851153865E-01 67 10 4 7 N 8.92948701143E+00 -5.53223023419E+01 -6.97983650697E+01 68 10 5 7 N -4.21337013143E+00 2.00776679108E+01 -8.67712864609E+01 69 10 6 7 N 5.64377272571E+00 8.03587447169E+01 -3.84036593353E+01 70 10 7 7 N -7.49908441714E+00 8.01280477315E+01 3.88827065616E+01 71 11 1 6 C 3.52789766500E+00 1.84194007000E+01 8.66866599570E+01 72 11 2 6 C -9.61495947786E+00 -5.62900513716E+01 6.84491157958E+01 73 11 3 6 C 2.42183379286E-01 -8.86119466526E+01 -1.33200866709E+00 74 11 4 6 C 1.00993262364E+01 -5.42072387499E+01 -7.01101034357E+01 75 11 5 6 C -3.04353090643E+00 2.10166255576E+01 -8.60938603317E+01 76 11 6 6 C 6.81361195071E+00 8.04145421592E+01 -3.72471844033E+01 77 11 7 6 C -6.32924519214E+00 7.92586683572E+01 3.96473810849E+01 78 12 1 6 C 2.59283314800E+00 1.73314845600E+01 8.61923576030E+01 79 12 2 6 C -1.05500239949E+01 -5.65818948479E+01 6.72903562305E+01 80 12 3 6 C -6.92881137714E-01 -8.78879533751E+01 -2.28265585662E+00 81 12 4 6 C 9.16426171943E+00 -5.30125904232E+01 -7.01367815261E+01 82 12 5 6 C -3.97859542343E+00 2.17823343771E+01 -8.51764801768E+01 83 12 6 6 C 5.87854743371E+00 8.01747171128E+01 -3.60765519708E+01 84 12 7 6 C -7.26430970914E+00 7.81939025964E+01 4.01897556967E+01 85 13 1 6 C 1.29479309600E+00 1.75172031820E+01 8.69435151040E+01 86 13 2 6 C 1.11519359531E+01 -5.70533797637E+01 6.79038959376E+01 87 13 3 6 C -1.99092118971E+00 -8.86616040705E+01 -2.26874185689E+00 88 13 4 6 C 7.86622166743E+00 -5.35058321451E+01 -7.07329707592E+01 89 13 5 6 C -5.27663547543E+00 2.19409227056E+01 -8.59338299902E+01 90 13 6 6 C 4.58050738171E+00 8.08657152457E+01 -3.64247625079E+01 91 13 7 6 C -8.56234976114E+00 7.88969748458E+01 4.05128940726E+01 92 14 1 6 C 1.07639103000E+00 1.89813132850E+01 8.70400353010E+01 93 14 2 6 C 1.09335338871E+01 -5.62159845744E+01 6.91087626684E+01 94 14 3 6 C -2.20932325571E+00 -8.90814994521E+01 -8.62817815355E-01 95 14 4 6 C 7.64781960143E+00 -5.48668283110E+01 -7.01846788859E+01 96 14 5 6 C -5.49503754143E+00 2.06636836276E+01 -8.66560452488E+01 97 14 6 6 C 4.36210531571E+00 8.06340203323E+01 -3.78736420782E+01 98 14 7 6 C -8.78075182714E+00 7.98852950925E+01 3.94283860588E+01 99 15 1 8 O 3.13344651500E+00 1.59919443280E+01 8.64835110450E+01 100 15 2 8 O -1.00094106279E+01 -5.76447174490E+01 6.64245927070E+01 101 15 3 8 O -1.52267770714E-01 -8.78737312489E+01 -3.65339875413E+00 102 15 4 8 O 9.70487508643E+00 -5.19320331210E+01 -7.09803064376E+01 103 15 5 8 O -3.43798205643E+00 2.31155451675E+01 -8.48575956392E+01 104 15 6 8 O 6.41916080071E+00 8.07566464736E+01 -3.48353845450E+01 105 15 7 8 O -6.72369634214E+00 7.75863458498E+01 4.14185816240E+01 106 16 1 1 H 4.48753586500E+00 1.79898820330E+01 8.69741153090E+01 107 16 2 1 H -8.65532127786E+00 -5.67825935242E+01 6.82925300601E+01 108 16 3 1 H 1.20182157929E+00 -8.87966180038E+01 -1.81472323775E+00 109 16 4 1 H 1.10589644364E+01 -5.39449780057E+01 -7.05554529240E+01 110 16 5 1 H -2.08389270643E+00 2.15283307077E+01 -8.61664874895E+01 111 16 6 1 H 7.77325015071E+00 8.07903673003E+01 -3.68923994994E+01 112 16 7 1 H -5.36960699214E+00 7.92156094926E+01 4.01624177816E+01 113 17 1 1 H 2.39462650800E+00 1.74565936220E+01 8.51278381760E+01 114 17 2 1 H -1.07482306349E+01 -5.56716158219E+01 6.67244534273E+01 115 17 3 1 H -8.91087777714E-01 -8.68779630579E+01 -1.92380568290E+00 116 17 4 1 H 8.96605507943E+00 -5.26634321238E+01 -6.91233998754E+01 117 17 5 1 H -4.17680206343E+00 2.12077373378E+01 -8.42716641014E+01 118 17 6 1 H 5.68034079371E+00 7.91090480250E+01 -3.59616464303E+01 119 17 7 1 H -7.46251634914E+00 7.74396320189E+01 3.94282244867E+01 120 18 1 1 H 4.74126439000E-01 1.70481455080E+01 8.64006348900E+01 121 18 2 1 H 1.03312692961E+01 -5.69213915974E+01 6.71986916039E+01 122 18 3 1 H -2.81158784671E+00 -8.80279598452E+01 -2.60523706345E+00 123 18 4 1 H 7.04555501043E+00 -5.28476788864E+01 -7.04473690849E+01 124 18 5 1 H -6.09730213243E+00 2.21279821700E+01 -8.52411953209E+01 125 18 6 1 H 3.75984072471E+00 8.04408213238E+01 -3.58466628768E+01 126 18 7 1 H -9.38301641814E+00 7.81800813271E+01 4.05411378522E+01 127 19 1 1 H 1.36909641300E+00 1.70802314590E+01 8.79393762540E+01 128 19 2 1 H 1.12262392701E+01 -5.81044227759E+01 6.81831669587E+01 129 19 3 1 H -1.91661787271E+00 -8.95352615463E+01 -2.91635773967E+00 130 19 4 1 H 7.94052498443E+00 -5.35442221859E+01 -7.18198055772E+01 131 19 5 1 H -5.20233215843E+00 2.27667085836E+01 -8.66414749580E+01 132 19 6 1 H 4.65481069871E+00 8.19338434334E+01 -3.62203465315E+01 133 19 7 1 H -8.48804644414E+00 7.94031230321E+01 4.14754415937E+01 134 20 1 1 H 1.54684933700E+00 1.93917187900E+01 8.79335220840E+01 135 20 2 1 H 1.14039921941E+01 -5.66586570235E+01 6.99867105101E+01 136 20 3 1 H -1.73886494871E+00 -9.00439084723E+01 -6.61521546648E-01 137 20 4 1 H 8.11827790843E+00 -5.56242602805E+01 -7.08116143862E+01 138 20 5 1 H -5.02457923443E+00 2.06815904307E+01 -8.76391172992E+01 139 20 6 1 H 4.83256362271E+00 8.14137817200E+01 -3.84725773738E+01 140 20 7 1 H -8.31029352014E+00 8.08397348356E+01 3.96645980117E+01 141 21 1 1 H 1.31960890000E-02 1.92215657440E+01 8.70456702180E+01 142 21 2 1 H 9.87033894614E+00 -5.60705951718E+01 6.93001129179E+01 143 21 3 1 H -3.27251819671E+00 -8.91404542916E+01 -6.29842874099E-01 144 21 4 1 H 6.58462466043E+00 -5.50857331959E+01 -7.00855141354E+01 145 21 5 1 H -6.55823248243E+00 2.04496685405E+01 -8.67653637688E+01 146 21 6 1 H 3.29891037471E+00 8.05860527686E+01 -3.81091247934E+01 147 21 7 1 H -9.84394676814E+00 8.00394956061E+01 3.92440624359E+01 148 22 1 1 H 3.89523563300E+00 1.59566731150E+01 8.60379594180E+01 149 22 2 1 H -9.24762150986E+00 -5.73183624015E+01 6.61192196666E+01 150 22 3 1 H 6.09521347286E-01 -8.74315019482E+01 -3.58864108001E+00 151 22 4 1 H 1.04666642044E+01 -5.17069372502E+01 -7.05941818985E+01 152 22 5 1 H -2.67619293843E+00 2.29540058264E+01 -8.44408638885E+01 153 22 6 1 H 7.18094991871E+00 8.03301143394E+01 -3.47018530908E+01 154 22 7 1 H -5.96190722414E+00 7.72160083191E+01 4.11683608731E+01 155 23 1 7 N 4.84169432700E+00 1.85081428040E+01 8.47833110490E+01 156 23 2 7 N -8.30116281586E+00 -5.47466234763E+01 6.73317785330E+01 157 23 3 7 N 1.55598004129E+00 -8.67760656514E+01 -8.21956536265E-01 158 23 4 7 N 1.14131228984E+01 -5.34613604818E+01 -6.83567415689E+01 159 23 5 7 N -1.72973424443E+00 2.01108395436E+01 -8.44175059768E+01 160 23 6 7 N 8.12740861271E+00 7.85391672063E+01 -3.69101665808E+01 161 23 7 7 N -5.01544853014E+00 7.78259000556E+01 3.83912810807E+01 162 24 1 6 C 5.43802427400E+00 1.88731701020E+01 8.36404589290E+01 163 24 2 6 C -7.70483286886E+00 -5.36255149114E+01 6.69046117247E+01 164 24 3 6 C 2.15230998829E+00 -8.57430934354E+01 -2.11772713621E-01 165 24 4 6 C -1.09905471546E+01 -5.32943737622E+01 -6.71686879792E+01 166 24 5 6 C -1.13340429743E+00 1.92860963611E+01 -8.35462112050E+01 167 24 6 6 C 8.72373855971E+00 7.73437425598E+01 -3.70117333612E+01 168 24 7 6 C -4.41911858314E+00 7.71599730861E+01 3.73933346053E+01 169 25 1 6 C 4.39709457500E+00 1.90882316470E+01 8.26330856530E+01 170 25 2 6 C -8.74576256786E+00 -5.27038300896E+01 6.64446666470E+01 171 25 3 6 C 1.11138028929E+00 -8.48088328065E+01 2.22058431655E-01 172 25 4 6 C 1.09685231464E+01 -5.30510546352E+01 -6.61677643119E+01 173 25 5 6 C -2.17433399643E+00 1.86552497207E+01 -8.27319109522E+01 174 25 6 6 C 7.68280886071E+00 7.63137705392E+01 -3.69972412221E+01 175 25 7 6 C -5.46004828214E+00 7.65064656244E+01 3.65971057545E+01 176 26 1 8 O 3.29876759400E+00 1.85245101040E+01 8.27119643980E+01 177 26 2 8 O -9.84408954886E+00 -5.31169746089E+01 6.60531114905E+01 178 26 3 8 O 1.30533082857E-02 -8.47602940524E+01 -3.45081607321E-01 179 26 4 8 O 9.87019616543E+00 -5.25773832796E+01 -6.64834212164E+01 180 26 5 8 O -3.27266097743E+00 1.91973694859E+01 -8.25583886349E+01 181 26 6 8 O 6.58448187971E+00 7.65161114736E+01 -3.64652055271E+01 182 26 7 8 O -6.55837526314E+00 7.62166608774E+01 3.70870210973E+01 183 27 1 6 C 6.37773221500E+00 1.76725565280E+01 8.32296621310E+01 184 27 2 6 C -6.76512492786E+00 -5.40529113612E+01 6.57098066201E+01 185 27 3 6 C 3.09201792929E+00 -8.50754345170E+01 -1.29087351150E+00 186 27 4 6 C -1.00508392136E+01 -5.20344202589E+01 -6.73194995599E+01 187 27 5 6 C -1.93696356429E-01 2.01895737629E+01 -8.26551693722E+01 188 27 6 6 C 9.66344650071E+00 7.72104069490E+01 -3.57498107890E+01 189 27 7 6 C -3.47941064214E+00 7.60902288972E+01 3.80758844815E+01 190 28 1 6 C 6.66806082400E+00 1.69606261230E+01 8.44803568990E+01 191 28 2 6 C -6.47479631886E+00 -5.54746252529E+01 6.59329924492E+01 192 28 3 6 C 3.38234653829E+00 -8.61363523373E+01 -2.26326010274E+00 193 28 4 6 C -9.76051060457E+00 -5.19356492503E+01 -6.87552316353E+01 194 28 5 6 C 9.66322525714E-02 2.13736570164E+01 -8.34731113953E+01 195 28 6 6 C 9.95377510971E+00 7.85881636065E+01 -3.53340357335E+01 196 28 7 6 C -3.18908203314E+00 7.66241800946E+01 3.94122895186E+01 197 29 1 6 C 5.33650784000E+00 1.70123483950E+01 8.52014813480E+01 198 29 2 6 C -7.80634930286E+00 -5.60061747408E+01 6.64230442897E+01 199 29 3 6 C 2.05079355429E+00 -8.68509059790E+01 -2.37329990197E+00 200 29 4 6 C -1.10920635886E+01 -5.22951335794E+01 -6.93825008609E+01 201 29 5 6 C -1.23492073143E+00 2.16399410318E+01 -8.41452635265E+01 202 29 6 6 C 8.62222212571E+00 7.92796986718E+01 -3.55449265061E+01 203 29 7 6 C -4.52063501714E+00 7.72202262007E+01 3.98214651578E+01 204 30 1 8 O 7.65147272100E+00 1.77648836480E+01 8.51548618290E+01 205 30 2 8 O -5.49138442186E+00 -5.55005280774E+01 6.69823332475E+01 206 30 3 8 O 4.36575843529E+00 -8.69729101561E+01 -1.62925846001E+00 207 30 4 8 O -8.77709870757E+00 -5.29529169632E+01 -6.90139853163E+01 208 30 5 8 O 1.08004414957E+00 2.09417027456E+01 -8.44297736006E+01 209 30 6 8 O 1.09371870067E+01 7.90667931541E+01 -3.62682203102E+01 210 30 7 8 O -2.20567013614E+00 7.76529756489E+01 3.92040426107E+01 211 31 1 1 H 6.01322214300E+00 1.97827393170E+01 8.38135298400E+01 212 31 2 1 H -7.12963499986E+00 -5.31937200687E+01 6.77236495205E+01 213 31 3 1 H 2.72750785729E+00 -8.61142232885E+01 6.36479801388E-01 214 31 4 1 H -1.04153492856E+01 -5.41889599621E+01 -6.69299721900E+01 215 31 5 1 H -5.58206428429E-01 1.85416954692E+01 -8.40967899997E+01 216 31 6 1 H 9.29893642871E+00 7.73100760305E+01 -3.79370096777E+01 217 31 7 1 H -3.84392071414E+00 7.78623925027E+01 3.67901127055E+01 218 32 1 1 H 5.86948497700E+00 1.70142153330E+01 8.25250947810E+01 219 32 2 1 H -7.27337216586E+00 -5.39125274467E+01 6.47558041902E+01 220 32 3 1 H 2.58377069129E+00 -8.42420374439E+01 -1.77592773349E+00 221 32 4 1 H -1.05590864516E+01 -5.11355750214E+01 -6.69703498515E+01 222 32 5 1 H -7.01943594429E-01 2.04770183678E+01 -8.17347325852E+01 223 32 6 1 H 9.15519926271E+00 7.66699992710E+01 -3.49511945975E+01 224 32 7 1 H -3.98765788014E+00 7.51289069402E+01 3.81513057965E+01 225 33 1 1 H 7.29828200700E+00 1.80451375600E+01 8.27803942680E+01 226 33 2 1 H -5.84457513586E+00 -5.34693591280E+01 6.57209882698E+01 227 33 3 1 H 4.01256772129E+00 -8.47203378165E+01 -8.27662359383E-01 228 33 4 1 H -9.13028942157E+00 -5.21751741492E+01 -6.67530663507E+01 229 33 5 1 H 7.26853435571E-01 1.96589598320E+01 -8.24120498656E+01 230 33 6 1 H 1.05839962927E+01 7.66894960901E+01 -3.60130789322E+01 231 33 7 1 H -2.55886085014E+00 7.59712776116E+01 3.75044749701E+01 232 34 1 1 H 7.01020594900E+00 1.59399485920E+01 8.43093667500E+01 233 34 2 1 H -6.13265119386E+00 -5.59773218028E+01 6.50283840079E+01 234 34 3 1 H 3.72449166329E+00 -8.57425271509E+01 -3.22029822939E+00 235 34 4 1 H -9.41836547957E+00 -5.09418607255E+01 -6.90440302179E+01 236 34 5 1 H 4.38777377571E-01 2.22190658508E+01 -8.28761992108E+01 237 34 6 1 H 1.02959202347E+01 7.86485826550E+01 -3.43008998316E+01 238 34 7 1 H -2.84693690814E+00 7.58541125814E+01 4.01036767316E+01 239 35 1 1 H 5.47025488700E+00 1.68829232520E+01 8.62755190330E+01 240 35 2 1 H -7.67260225586E+00 -5.69265864731E+01 6.69915071816E+01 241 35 3 1 H 2.18454060129E+00 -8.78692154932E+01 -2.73847595519E+00 242 35 4 1 H -1.09583165416E+01 -5.26445330416E+01 -7.04063308430E+01 243 35 5 1 H -1.10117368443E+00 2.22225565431E+01 -8.50567825787E+01 244 35 6 1 H 8.75596917271E+00 8.03556077933E+01 -3.56577421904E+01 245 35 7 1 H -4.38688797014E+00 7.79792474195E+01 4.05923053526E+01 246 36 1 1 H 4.65949821700E+00 1.62458882850E+01 8.48241557120E+01 247 36 2 1 H -8.48335892586E+00 -5.61890497416E+01 6.55885429596E+01 248 36 3 1 H 1.37378393129E+00 -8.63124872650E+01 -3.03658040386E+00 249 36 4 1 H 1.12309267884E+01 -5.14408614240E+01 -6.93750967882E+01 250 36 5 1 H -1.91193035443E+00 2.21667822716E+01 -8.34727502970E+01 251 36 6 1 H 7.94521250271E+00 7.90823867968E+01 -3.47137202983E+01 252 36 7 1 H -5.19764464014E+00 7.64473410772E+01 4.01854491158E+01 253 37 1 1 H 8.50748039600E+00 1.78500046740E+01 8.45527616300E+01 254 37 2 1 H -4.63537674686E+00 -5.49767150946E+01 6.66734802116E+01 255 37 3 1 H 5.22176611029E+00 -8.64048470763E+01 -1.41229169723E+00 256 37 4 1 H -7.92109103257E+00 -5.27683668719E+01 -6.84345791526E+01 257 37 5 1 H 1.93605182457E+00 2.06037698656E+01 -8.39242326950E+01 258 37 6 1 H -1.12068053183E+01 7.84608476540E+01 -3.62172272758E+01 259 37 7 1 H -1.34966246114E+00 7.72353068493E+01 3.87620889790E+01 NUMBER OF SYMMETRY OPERATORS : 7 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP INFORMATION **** NEW DEFAULT **** FINALRUN 4 FOR GEOMETRY OPTIMIZATIONS INFORMATION **** NEW DEFAULT **** OPTGEOM OPTIMIZES BOTH ATOMIC COORDINATES AND CELL PARAMETERS INFORMATION **** NEW DEFAULT **** TOL. ON ATOMIC DISP TO REDEFINE REF. GEOMETRY: 0.8 Angs INFORMATION **** NEW DEFAULT **** N POINTS TO REDEFINE REF. GEOMETRY: N OF OPT DEGS OF FREEDOM INFORMATION **** NEW DEFAULT **** TOL. ON ENERGY TO REDEFINE REF. GEOMETRY: 10**-3*(5*N. ATOMS) INFORMATION **** FULLOPTG **** FULL OPTIMIZATION (ATOMS AND CELL PARAMETERS) INFORMATION **** MAXCYCLE **** MAXIMUM NUMBER OF OPTIMIZATION CYCLES 500 IMPORTANT INFORMATION: THE COORDINATE SYSTEM ADOPTED IN THE OPTIMIZATION IS NOT IN GENERAL HOMOGENEOUS UNITS. FOR THIS REASON THE GRADIENT AND HESSIAN MATRIX IN TERMS OF THIS SYSTEM ARE GIVEN WITHOUT UNITS. FOR MORE DETAILS SEE THE MANUAL. ******************************************************************************* COMBINED CELL/ATOM OPTIMIZATION CONTROL INITIAL TRUST RADIUS 0.50000 MAXIMUM TRUST RADIUS 4.00000 MAXIMUM GRADIENT COMPONENT 0.00045 MAXIMUM DISPLACEMENT COMPONENT 0.00180 R.M.S. OF GRADIENT COMPONENT 0.00030 R.M.S. OF DISPLACEMENT COMPONENTS 0.00120 THRESHOLD ON ENERGY CHANGE 0.100E-06 EXTRAPOLATING POLYNOMIAL ORDER 2 MAXIMUM ALLOWED NUMBER OF STEPS 500 SORTING OF ENERGY POINTS: NO ANALYTICAL GRADIENT HESSIAN UPDATING BFGS STEP SIZE NUMERICAL GRADIENT 0.00100 INITIAL HESSIAN MATRIX: SCHLEGEL MODEL 2 ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 13998 0 0 NO.OF VECTORS CREATED 6999 STARS 3500 RMAX152079.49008 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 1 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL A B C ALPHA BETA GAMMA 23.00000000 500.00000000 500.00000000 90.000000 90.000000 90.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 37 - ATOMS IN THE UNIT CELL: 259 ATOM X/A Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 T 7 N 6.588840000000E-02 2.244688620200E+01 8.886981715600E+01 2 F 7 N 4.944598285714E-01 -5.548581626331E+01 7.295910700592E+01 3 F 7 N -7.696874285714E-02 -9.163656737796E+01 2.108701185819E+00 4 F 7 N 3.516026857143E-01 -5.878311421169E+01 -7.032959963687E+01 5 F 7 N -2.198258857143E-01 1.833522291299E+01 -8.980827747061E+01 6 F 7 N 2.087455428571E-01 8.164676321380E+01 -4.165949061398E+01 7 F 7 N -3.626830285714E-01 8.347662552417E+01 3.785974237372E+01 8 T 6 C 5.841950900000E-02 2.113739337000E+01 8.831786370500E+01 9 F 6 C 4.869909375714E-01 -5.587073710482E+01 7.159116693599E+01 10 F 6 C -8.443763385714E-02 -9.080706298437E+01 9.548612705170E-01 11 F 6 C 3.441337947143E-01 -5.736381831018E+01 -7.040047440728E+01 12 F 6 C -2.272947767143E-01 1.927555156022E+01 -8.874281694843E+01 13 F 6 C 2.012766518571E-01 8.140003795618E+01 -4.026000830384E+01 14 F 6 C -3.701519195714E-01 8.222863551296E+01 3.853940774804E+01 15 T 6 C 1.083772470000E-01 2.078807794600E+01 8.740086945400E+01 16 F 6 C -4.630513244286E-01 -5.537159673464E+01 7.074632457634E+01 17 F 6 C -3.447989585714E-02 -8.983532969936E+01 8.183543306688E-01 18 F 6 C 3.940915327143E-01 -5.665122709370E+01 -6.972585341738E+01 19 F 6 C -1.773370387143E-01 1.919240498795E+01 -8.776507139394E+01 20 F 6 C 2.512343898571E-01 8.058376465996E+01 -3.971540052966E+01 21 F 6 C -3.201941815714E-01 8.129390593379E+01 3.824077697997E+01 22 T 8 O 1.505475560000E-01 2.154106764700E+01 8.720294454200E+01 23 F 8 O -4.208810154286E-01 -5.474737140780E+01 7.121163146639E+01 24 F 8 O 7.690413142857E-03 -8.980992314967E+01 1.596507444031E+00 25 F 8 O 4.362618417143E-01 -5.724377097127E+01 -6.922081924650E+01 26 F 8 O -1.351667297143E-01 1.842810830862E+01 -8.791345719703E+01 27 F 8 O 2.934046988571E-01 8.022324616721E+01 -4.040546877048E+01 28 F 8 O -2.780238725714E-01 8.160864340590E+01 3.752866176159E+01 29 T 1 H 3.408777900000E-02 2.284432154000E+01 8.954209830700E+01 30 F 1 H 4.626592075714E-01 -5.576362995209E+01 7.368899490704E+01 31 F 1 H -1.087693638571E-01 -9.238043071950E+01 2.346575360521E+00 32 F 1 H 3.198020647143E-01 -5.943288293777E+01 -7.076286329389E+01 33 F 1 H -2.516265067143E-01 1.826883790598E+01 -9.058642258864E+01 34 F 1 H 1.769449218571E-01 8.221375119014E+01 -4.219655804788E+01 35 F 1 H -3.944836495714E-01 8.425003297323E+01 3.796817535585E+01 36 T 1 H 5.651664000000E-02 2.041046844000E+01 8.912890275700E+01 37 F 1 H 4.850880685714E-01 -5.695806324975E+01 7.152850871816E+01 38 F 1 H -8.634050285714E-02 -9.143601157969E+01 6.568869887305E-02 39 F 1 H 3.422309257143E-01 -5.706077823540E+01 -7.144659625047E+01 40 F 1 H -2.291976457143E-01 2.028238494791E+01 -8.915813697825E+01 41 F 1 H 1.993737828571E-01 8.235249858018E+01 -3.973178206685E+01 42 F 1 H -3.720547885714E-01 8.240950109675E+01 3.961341512154E+01 43 T 1 H 1.793986200000E-02 2.110740620800E+01 8.775177087300E+01 44 F 1 H 4.465112905714E-01 -5.544684459645E+01 7.121476892102E+01 45 F 1 H -1.249172808571E-01 -9.024849051027E+01 1.051593454959E+00 46 F 1 H 3.036541477143E-01 -5.709118233614E+01 -6.990345333128E+01 47 F 1 H -2.677744237143E-01 1.905695058499E+01 -8.821977398848E+01 48 F 1 H 1.607970048571E-01 8.085481102467E+01 -4.010480547692E+01 49 F 1 H -4.106315665714E-01 8.176734962521E+01 3.820989954770E+01 50 T 6 C 1.742291570000E-01 1.921065231800E+01 8.558073614900E+01 51 F 6 C -3.971994144286E-01 -5.493206800675E+01 6.837820900542E+01 52 F 6 C 3.137201414286E-02 -8.770982071244E+01 -3.145041805057E-01 53 F 6 C 4.599434427143E-01 -5.444028946738E+01 -6.877038930380E+01 54 F 6 C -1.114851287143E-01 1.982389012615E+01 -8.544076862104E+01 55 F 6 C 3.170862998571E-01 7.916027612102E+01 -3.777250649258E+01 56 F 6 C -2.543422715714E-01 7.888735962140E+01 3.833922344350E+01 57 T 8 O 1.625845290000E-01 2.038376628900E+01 8.523491450300E+01 58 F 8 O -4.088440424286E-01 -5.393026915925E+01 6.907977017093E+01 59 F 8 O 1.972738614286E-02 -8.763371195358E+01 9.061499296429E-01 60 F 8 O 4.482988147143E-01 -5.534718224491E+01 -6.794981969076E+01 61 F 8 O -1.231297567143E-01 1.861690457094E+01 -8.563818916030E+01 62 F 8 O 3.054416718571E-01 7.856208252923E+01 -3.883925549143E+01 63 F 8 O -2.659868995714E-01 7.934840996858E+01 3.720642973891E+01 64 T 7 N 1.025242800000E-01 1.955929649000E+01 8.688960135500E+01 65 F 7 N -4.689042914286E-01 -5.573800394539E+01 6.946685410322E+01 66 F 7 N -4.033286285714E-02 -8.906345056182E+01 -2.658511538655E-01 67 F 7 N 3.882385657143E-01 -5.532230234190E+01 -6.979836506972E+01 68 F 7 N -1.831900057143E-01 2.007766791078E+01 -8.677128646090E+01 69 F 7 N 2.453814228571E-01 8.035874471686E+01 -3.840365933535E+01 70 F 7 N -3.260471485714E-01 8.012804773148E+01 3.888270656160E+01 71 T 6 C 1.533868550000E-01 1.841940070000E+01 8.668665995700E+01 72 F 6 C -4.180417164286E-01 -5.629005137158E+01 6.844911579584E+01 73 F 6 C 1.052971214286E-02 -8.861194665257E+01 -1.332008667094E+00 74 F 6 C 4.391011407143E-01 -5.420723874988E+01 -7.011010343568E+01 75 F 6 C -1.323274307143E-01 2.101662555764E+01 -8.609386033172E+01 76 F 6 C 2.962439978571E-01 8.041454215921E+01 -3.724718440328E+01 77 F 6 C -2.751845735714E-01 7.925866835718E+01 3.964738108493E+01 78 T 6 C 1.127318760000E-01 1.733148456000E+01 8.619235760300E+01 79 F 6 C -4.586966954286E-01 -5.658189484794E+01 6.729035623055E+01 80 F 6 C -3.012526685714E-02 -8.788795337506E+01 -2.282655856624E+00 81 F 6 C 3.984461617143E-01 -5.301259042324E+01 -7.013678152606E+01 82 F 6 C -1.729824097143E-01 2.178233437706E+01 -8.517648017677E+01 83 F 6 C 2.555890188571E-01 8.017471711278E+01 -3.607655197081E+01 84 F 6 C -3.158395525714E-01 7.819390259640E+01 4.018975569671E+01 85 T 6 C 5.629535200000E-02 1.751720318200E+01 8.694351510400E+01 86 F 6 C 4.848667805714E-01 -5.705337976368E+01 6.790389593757E+01 87 F 6 C -8.656179085714E-02 -8.866160407045E+01 -2.268741856895E+00 88 F 6 C 3.420096377143E-01 -5.350583214505E+01 -7.073297075922E+01 89 F 6 C -2.294189337143E-01 2.194092270564E+01 -8.593382999020E+01 90 F 6 C 1.991524948571E-01 8.086571524573E+01 -3.642476250788E+01 91 F 6 C -3.722760765714E-01 7.889697484581E+01 4.051289407262E+01 92 T 6 C 4.679961000000E-02 1.898131328500E+01 8.704003530100E+01 93 F 6 C 4.753710385714E-01 -5.621598457437E+01 6.910876266840E+01 94 F 6 C -9.605753285714E-02 -8.908149945213E+01 -8.628178153549E-01 95 F 6 C 3.325138957143E-01 -5.486682831101E+01 -7.018467888587E+01 96 F 6 C -2.389146757143E-01 2.066368362763E+01 -8.665604524879E+01 97 F 6 C 1.896567528571E-01 8.063402033234E+01 -3.787364207818E+01 98 F 6 C -3.817718185714E-01 7.988529509253E+01 3.942838605880E+01 99 T 8 O 1.362368050000E-01 1.599194432800E+01 8.648351104500E+01 100 F 8 O -4.351917664286E-01 -5.764471744895E+01 6.642459270700E+01 101 F 8 O -6.620337857143E-03 -8.787373124890E+01 -3.653398754130E+00 102 F 8 O 4.219510907143E-01 -5.193203312098E+01 -7.098030643765E+01 103 F 8 O -1.494774807143E-01 2.311554516746E+01 -8.485759563923E+01 104 F 8 O 2.790939478571E-01 8.075664647361E+01 -3.483538454498E+01 105 F 8 O -2.923346235714E-01 7.758634584975E+01 4.141858162399E+01 106 T 1 H 1.951102550000E-01 1.798988203300E+01 8.697411530900E+01 107 F 1 H -3.763183164286E-01 -5.678259352416E+01 6.829253006013E+01 108 F 1 H 5.225311214286E-02 -8.879661800381E+01 -1.814723237753E+00 109 F 1 H 4.808245407143E-01 -5.394497800568E+01 -7.055545292400E+01 110 F 1 H -9.060403071429E-02 2.152833070774E+01 -8.616648748953E+01 111 F 1 H 3.379673978571E-01 8.079036730032E+01 -3.689239949941E+01 112 F 1 H -2.334611735714E-01 7.921560949260E+01 4.016241778156E+01 113 T 1 H 1.041141960000E-01 1.745659362200E+01 8.512783817600E+01 114 F 1 H -4.673143754286E-01 -5.567161582193E+01 6.672445342735E+01 115 F 1 H -3.874294685714E-02 -8.687796305794E+01 -1.923805682903E+00 116 F 1 H 3.898284817143E-01 -5.266343212384E+01 -6.912339987544E+01 117 F 1 H -1.816000897143E-01 2.120773733775E+01 -8.427166410138E+01 118 F 1 H 2.469713388571E-01 7.910904802502E+01 -3.596164643031E+01 119 F 1 H -3.244572325714E-01 7.743963201895E+01 3.942822448669E+01 120 T 1 H 2.061419300000E-02 1.704814550800E+01 8.640063489000E+01 121 F 1 H 4.491856215714E-01 -5.692139159739E+01 6.719869160389E+01 122 F 1 H -1.222429498571E-01 -8.802795984516E+01 -2.605237063455E+00 123 F 1 H 3.063284787143E-01 -5.284767888638E+01 -7.044736908486E+01 124 F 1 H -2.651000927143E-01 2.212798217003E+01 -8.524119532092E+01 125 F 1 H 1.634713358571E-01 8.044082132383E+01 -3.584666287683E+01 126 F 1 H -4.079572355714E-01 7.818008132707E+01 4.054113785218E+01 127 T 1 H 5.952593100000E-02 1.708023145900E+01 8.793937625400E+01 128 F 1 H 4.880973595714E-01 -5.810442277591E+01 6.818316695867E+01 129 F 1 H -8.333121185714E-02 -8.953526154633E+01 -2.916357739671E+00 130 F 1 H 3.452402167143E-01 -5.354422218588E+01 -7.181980557719E+01 131 F 1 H -2.261883547143E-01 2.276670858362E+01 -8.664147495804E+01 132 F 1 H 2.023830738571E-01 8.193384343344E+01 -3.622034653148E+01 133 F 1 H -3.690454975714E-01 7.940312303205E+01 4.147544159370E+01 134 T 1 H 6.725431900000E-02 1.939171879000E+01 8.793352208400E+01 135 F 1 H 4.958257475714E-01 -5.665865702349E+01 6.998671051008E+01 136 F 1 H -7.560282385714E-02 -9.004390847232E+01 -6.615215466481E-01 137 F 1 H 3.529686047143E-01 -5.562426028049E+01 -7.081161438617E+01 138 F 1 H -2.184599667143E-01 2.068159043067E+01 -8.763911729922E+01 139 F 1 H 2.101114618571E-01 8.141378171998E+01 -3.847257737375E+01 140 F 1 H -3.613171095714E-01 8.083973483565E+01 3.966459801170E+01 141 T 1 H 5.737430000000E-04 1.922156574400E+01 8.704567021800E+01 142 F 1 H 4.291451715714E-01 -5.607059517182E+01 6.930011291787E+01 143 F 1 H -1.422833998571E-01 -8.914045429156E+01 -6.298428740991E-01 144 F 1 H 2.862880287143E-01 -5.508573319586E+01 -7.008551413542E+01 145 F 1 H -2.851405427143E-01 2.044966854050E+01 -8.676536376882E+01 146 F 1 H 1.434308858571E-01 8.058605276864E+01 -3.810912479343E+01 147 F 1 H -4.279976855714E-01 8.003949560610E+01 3.924406243589E+01 148 T 1 H 1.693580710000E-01 1.595667311500E+01 8.603795941800E+01 149 F 1 H -4.020705004286E-01 -5.731836240150E+01 6.611921966662E+01 150 F 1 H 2.650092814286E-02 -8.743150194816E+01 -3.588641080014E+00 151 F 1 H 4.550723567143E-01 -5.170693725024E+01 -7.059418189846E+01 152 F 1 H -1.163562147143E-01 2.295400582642E+01 -8.444086388848E+01 153 F 1 H 3.122152138571E-01 8.033011433939E+01 -3.470185309076E+01 154 F 1 H -2.592133575714E-01 7.721600831910E+01 4.116836087310E+01 155 T 7 N 2.105084490000E-01 1.850814280400E+01 8.478331104900E+01 156 F 7 N -3.609201224286E-01 -5.474662347635E+01 6.733177853305E+01 157 F 7 N 6.765130614286E-02 -8.677606565141E+01 -8.219565362654E-01 158 F 7 N 4.962227347143E-01 -5.346136048180E+01 -6.835674156891E+01 159 F 7 N -7.520583671429E-02 2.011083954361E+01 -8.441750597676E+01 160 F 7 N 3.533655918571E-01 7.853916720632E+01 -3.691016658080E+01 161 F 7 N -2.180629795714E-01 7.782590005563E+01 3.839128108069E+01 162 T 6 C 2.364358380000E-01 1.887317010200E+01 8.364045892900E+01 163 F 6 C -3.349927334286E-01 -5.362551491142E+01 6.690461172473E+01 164 F 6 C 9.357869514286E-02 -8.574309343539E+01 -2.117727136206E-01 165 F 6 C -4.778498762857E-01 -5.329437376215E+01 -6.716868797924E+01 166 F 6 C -4.927844771429E-02 1.928609636109E+01 -8.354621120496E+01 167 F 6 C 3.792929808571E-01 7.734374255977E+01 -3.701173336121E+01 168 F 6 C -1.921355905714E-01 7.715997308611E+01 3.739333460530E+01 169 T 6 C 1.911780250000E-01 1.908823164700E+01 8.263308565300E+01 170 F 6 C -3.802505464286E-01 -5.270383008957E+01 6.644466664703E+01 171 F 6 C 4.832088214286E-02 -8.480883280649E+01 2.220584316551E-01 172 F 6 C 4.768923107143E-01 -5.305105463520E+01 -6.616776431192E+01 173 F 6 C -9.453626071429E-02 1.865524972069E+01 -8.273191095221E+01 174 F 6 C 3.340351678571E-01 7.631377053916E+01 -3.699724122205E+01 175 F 6 C -2.373934035714E-01 7.650646562441E+01 3.659710575450E+01 176 T 8 O 1.434246780000E-01 1.852451010400E+01 8.271196439800E+01 177 F 8 O -4.280038934286E-01 -5.311697460886E+01 6.605311149046E+01 178 F 8 O 5.675351428571E-04 -8.476029405242E+01 -3.450816073206E-01 179 F 8 O 4.291389637143E-01 -5.257738327961E+01 -6.648342121641E+01 180 F 8 O -1.422896077143E-01 1.919736948591E+01 -8.255838863490E+01 181 F 8 O 2.862818208571E-01 7.651611147357E+01 -3.646520552709E+01 182 F 8 O -2.851467505714E-01 7.621666087740E+01 3.708702109725E+01 183 T 6 C 2.772927050000E-01 1.767255652800E+01 8.322966213100E+01 184 F 6 C -2.941358664286E-01 -5.405291136121E+01 6.570980662011E+01 185 F 6 C 1.344355621429E-01 -8.507543451698E+01 -1.290873511500E+00 186 F 6 C -4.369930092857E-01 -5.203442025886E+01 -6.731949955993E+01 187 F 6 C -8.421580714286E-03 2.018957376292E+01 -8.265516937220E+01 188 F 6 C 4.201498478571E-01 7.721040694897E+01 -3.574981078902E+01 189 F 6 C -1.512787235714E-01 7.609022889717E+01 3.807588448154E+01 190 T 6 C 2.899156880000E-01 1.696062612300E+01 8.448035689900E+01 191 F 6 C -2.815128834286E-01 -5.547462525294E+01 6.593299244924E+01 192 F 6 C 1.470585451429E-01 -8.613635233729E+01 -2.263260102735E+00 193 F 6 C -4.243700262857E-01 -5.193564925028E+01 -6.875523163526E+01 194 F 6 C 4.201402285714E-03 2.137365701637E+01 -8.347311139531E+01 195 F 6 C 4.327728308571E-01 7.858816360654E+01 -3.533403573352E+01 196 F 6 C -1.386557405714E-01 7.662418009460E+01 3.941228951858E+01 197 T 6 C 2.320220800000E-01 1.701234839500E+01 8.520148134800E+01 198 F 6 C -3.394064914286E-01 -5.600617474083E+01 6.642304428966E+01 199 F 6 C 8.916493714286E-02 -8.685090597905E+01 -2.373299901971E+00 200 F 6 C -4.822636342857E-01 -5.229513357943E+01 -6.938250086092E+01 201 F 6 C -5.369220571429E-02 2.163994103182E+01 -8.414526352651E+01 202 F 6 C 3.748792228571E-01 7.927969867176E+01 -3.554492650607E+01 203 F 6 C -1.965493485714E-01 7.722022620073E+01 3.982146515781E+01 204 T 8 O 3.326727270000E-01 1.776488364800E+01 8.515486182900E+01 205 F 8 O -2.387558444286E-01 -5.550052807739E+01 6.698233324746E+01 206 F 8 O 1.898155841429E-01 -8.697291015606E+01 -1.629258460012E+00 207 F 8 O -3.816129872857E-01 -5.295291696316E+01 -6.901398531628E+01 208 F 8 O 4.695844128571E-02 2.094170274565E+01 -8.442977360064E+01 209 F 8 O 4.755298698571E-01 7.906679315410E+01 -3.626822031021E+01 210 F 8 O -9.589870157143E-02 7.765297564886E+01 3.920404261068E+01 211 T 1 H 2.614444410000E-01 1.978273931700E+01 8.381352984000E+01 212 F 1 H -3.099841304286E-01 -5.319372006871E+01 6.772364952051E+01 213 F 1 H 1.185872981429E-01 -8.611422328853E+01 6.364798013879E-01 214 F 1 H -4.528412732857E-01 -5.418895996207E+01 -6.692997219000E+01 215 F 1 H -2.426984471429E-02 1.854169546917E+01 -8.409678999970E+01 216 F 1 H 4.043015838571E-01 7.731007603047E+01 -3.793700967773E+01 217 F 1 H -1.671269875714E-01 7.786239250266E+01 3.679011270553E+01 218 T 1 H 2.551949990000E-01 1.701421533300E+01 8.252509478100E+01 219 F 1 H -3.162335724286E-01 -5.391252744669E+01 6.475580419021E+01 220 F 1 H 1.123378561429E-01 -8.424203744388E+01 -1.775927733488E+00 221 F 1 H -4.590907152857E-01 -5.113557502143E+01 -6.697034985154E+01 222 F 1 H -3.051928671429E-02 2.047701836779E+01 -8.173473258521E+01 223 F 1 H 3.980521418571E-01 7.666999927101E+01 -3.495119459752E+01 224 F 1 H -1.733764295714E-01 7.512890694020E+01 3.815130579655E+01 225 T 1 H 3.173166090000E-01 1.804513756000E+01 8.278039426800E+01 226 F 1 H -2.541119624286E-01 -5.346935912804E+01 6.572098826982E+01 227 F 1 H 1.744594661429E-01 -8.472033781651E+01 -8.276623593827E-01 228 F 1 H -3.969691052857E-01 -5.217517414920E+01 -6.675306635073E+01 229 F 1 H 3.160232328571E-02 1.965895983205E+01 -8.241204986558E+01 230 F 1 H 4.601737518571E-01 7.668949609007E+01 -3.601307893219E+01 231 F 1 H -1.112548195714E-01 7.597127761164E+01 3.750447497007E+01 232 T 1 H 3.047915630000E-01 1.593994859200E+01 8.430936675000E+01 233 F 1 H -2.666370084286E-01 -5.597732180283E+01 6.502838400794E+01 234 F 1 H 1.619344201429E-01 -8.574252715086E+01 -3.220298229391E+00 235 F 1 H -4.094941512857E-01 -5.094186072548E+01 -6.904403021788E+01 236 F 1 H 1.907727728571E-02 2.221906585077E+01 -8.287619921076E+01 237 F 1 H 4.476487058571E-01 7.864858265504E+01 -3.430089983156E+01 238 F 1 H -1.237798655714E-01 7.585411258136E+01 4.010367673165E+01 239 T 1 H 2.378371690000E-01 1.688292325200E+01 8.627551903300E+01 240 F 1 H -3.335914024286E-01 -5.692658647308E+01 6.699150718165E+01 241 F 1 H 9.498002614286E-02 -8.786921549319E+01 -2.738475955191E+00 242 F 1 H -4.764485452857E-01 -5.264453304158E+01 -7.040633084304E+01 243 F 1 H -4.787711671429E-02 2.222255654311E+01 -8.505678257867E+01 244 F 1 H 3.806943118571E-01 8.035560779330E+01 -3.565774219039E+01 245 F 1 H -1.907342595714E-01 7.797924741945E+01 4.059230535264E+01 246 T 1 H 2.025868790000E-01 1.624588828500E+01 8.482415571200E+01 247 F 1 H -3.688416924286E-01 -5.618904974158E+01 6.558854295958E+01 248 F 1 H 5.972973614286E-02 -8.631248726501E+01 -3.036580403856E+00 249 F 1 H 4.883011647143E-01 -5.144086142402E+01 -6.937509678824E+01 250 F 1 H -8.312740671429E-02 2.216678227161E+01 -8.347275029700E+01 251 F 1 H 3.454440218571E-01 7.908238679676E+01 -3.471372029832E+01 252 F 1 H -2.259845495714E-01 7.644734107725E+01 4.018544911584E+01 253 T 1 H 3.698904520000E-01 1.785000467400E+01 8.455276163000E+01 254 F 1 H -2.015381194286E-01 -5.497671509458E+01 6.667348021163E+01 255 F 1 H 2.270333091429E-01 -8.640484707633E+01 -1.412291697235E+00 256 F 1 H -3.443952622857E-01 -5.276836687193E+01 -6.843457915258E+01 257 F 1 H 8.417616628571E-02 2.060376986555E+01 -8.392423269503E+01 258 F 1 H -4.872524051429E-01 7.846084765396E+01 -3.621722727575E+01 259 F 1 H -5.868097657143E-02 7.723530684932E+01 3.876208897896E+01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 7 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 7 1.00 0.00 0.00 -0.00 0.62 -0.78 -0.00 0.78 0.62 0.43 0.00 0.00 3 6 1.00 0.00 0.00 0.00 -0.22 -0.97 -0.00 0.97 -0.22 0.86 0.00 0.00 4 5 1.00 0.00 0.00 0.00 -0.90 -0.43 -0.00 0.43 -0.90 1.29 0.00 0.00 5 4 1.00 0.00 0.00 0.00 -0.90 0.43 -0.00 -0.43 -0.90 1.71 0.00 0.00 6 3 1.00 0.00 0.00 0.00 -0.22 0.97 -0.00 -0.97 -0.22 2.14 0.00 0.00 7 2 1.00 0.00 0.00 0.00 0.62 0.78 0.00 -0.78 0.62 2.57 0.00 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.230000000000E+02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.500000000000E+03 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.500000000000E+03 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 7 N 1.515433200000E+00 2.244688620200E+01 8.886981715600E+01 2 7 N 1.137257605714E+01 -5.548581626331E+01 7.295910700592E+01 3 7 N -1.770281085714E+00 -9.163656737796E+01 2.108701185819E+00 4 7 N 8.086861771429E+00 -5.878311421169E+01 -7.032959963687E+01 5 7 N -5.055995371429E+00 1.833522291299E+01 -8.980827747061E+01 6 7 N 4.801147485714E+00 8.164676321380E+01 -4.165949061398E+01 7 7 N -8.341709657143E+00 8.347662552417E+01 3.785974237372E+01 8 6 C 1.343648707000E+00 2.113739337000E+01 8.831786370500E+01 9 6 C 1.120079156414E+01 -5.587073710482E+01 7.159116693599E+01 10 6 C -1.942065578714E+00 -9.080706298437E+01 9.548612705170E-01 11 6 C 7.915077278429E+00 -5.736381831018E+01 -7.040047440728E+01 12 6 C -5.227779864429E+00 1.927555156022E+01 -8.874281694843E+01 13 6 C 4.629362992714E+00 8.140003795618E+01 -4.026000830384E+01 14 6 C -8.513494150143E+00 8.222863551296E+01 3.853940774804E+01 15 6 C 2.492676681000E+00 2.078807794600E+01 8.740086945400E+01 16 6 C -1.065018046186E+01 -5.537159673464E+01 7.074632457634E+01 17 6 C -7.930376047143E-01 -8.983532969936E+01 8.183543306688E-01 18 6 C 9.064105252429E+00 -5.665122709370E+01 -6.972585341738E+01 19 6 C -4.078751890429E+00 1.919240498795E+01 -8.776507139394E+01 20 6 C 5.778390966714E+00 8.058376465996E+01 -3.971540052966E+01 21 6 C -7.364466176143E+00 8.129390593379E+01 3.824077697997E+01 22 8 O 3.462593788000E+00 2.154106764700E+01 8.720294454200E+01 23 8 O -9.680263354857E+00 -5.474737140780E+01 7.121163146639E+01 24 8 O 1.768795022857E-01 -8.980992314967E+01 1.596507444031E+00 25 8 O 1.003402235943E+01 -5.724377097127E+01 -6.922081924650E+01 26 8 O -3.108834783429E+00 1.842810830862E+01 -8.791345719703E+01 27 8 O 6.748308073714E+00 8.022324616721E+01 -4.040546877048E+01 28 8 O -6.394549069143E+00 8.160864340590E+01 3.752866176159E+01 29 1 H 7.840189170000E-01 2.284432154000E+01 8.954209830700E+01 30 1 H 1.064116177414E+01 -5.576362995209E+01 7.368899490704E+01 31 1 H -2.501695368714E+00 -9.238043071950E+01 2.346575360521E+00 32 1 H 7.355447488429E+00 -5.943288293777E+01 -7.076286329389E+01 33 1 H -5.787409654429E+00 1.826883790598E+01 -9.058642258864E+01 34 1 H 4.069733202714E+00 8.221375119014E+01 -4.219655804788E+01 35 1 H -9.073123940143E+00 8.425003297323E+01 3.796817535585E+01 36 1 H 1.299882720000E+00 2.041046844000E+01 8.912890275700E+01 37 1 H 1.115702557714E+01 -5.695806324975E+01 7.152850871816E+01 38 1 H -1.985831565714E+00 -9.143601157969E+01 6.568869887305E-02 39 1 H 7.871311291429E+00 -5.706077823540E+01 -7.144659625047E+01 40 1 H -5.271545851429E+00 2.028238494791E+01 -8.915813697825E+01 41 1 H 4.585597005714E+00 8.235249858018E+01 -3.973178206685E+01 42 1 H -8.557260137143E+00 8.240950109675E+01 3.961341512154E+01 43 1 H 4.126168260000E-01 2.110740620800E+01 8.775177087300E+01 44 1 H 1.026975968314E+01 -5.544684459645E+01 7.121476892102E+01 45 1 H -2.873097459714E+00 -9.024849051027E+01 1.051593454959E+00 46 1 H 6.984045397429E+00 -5.709118233614E+01 -6.990345333128E+01 47 1 H -6.158811745429E+00 1.905695058499E+01 -8.821977398848E+01 48 1 H 3.698331111714E+00 8.085481102467E+01 -4.010480547692E+01 49 1 H -9.444526031143E+00 8.176734962521E+01 3.820989954770E+01 50 6 C 4.007270611000E+00 1.921065231800E+01 8.558073614900E+01 51 6 C -9.135586531857E+00 -5.493206800675E+01 6.837820900542E+01 52 6 C 7.215563252857E-01 -8.770982071244E+01 -3.145041805057E-01 53 6 C 1.057869918243E+01 -5.444028946738E+01 -6.877038930380E+01 54 6 C -2.564157960429E+00 1.982389012615E+01 -8.544076862104E+01 55 6 C 7.292984896714E+00 7.916027612102E+01 -3.777250649258E+01 56 6 C -5.849872246143E+00 7.888735962140E+01 3.833922344350E+01 57 8 O 3.739444167000E+00 2.038376628900E+01 8.523491450300E+01 58 8 O -9.403412975857E+00 -5.393026915925E+01 6.907977017093E+01 59 8 O 4.537298812857E-01 -8.763371195358E+01 9.061499296429E-01 60 8 O 1.031087273843E+01 -5.534718224491E+01 -6.794981969076E+01 61 8 O -2.831984404429E+00 1.861690457094E+01 -8.563818916030E+01 62 8 O 7.025158452714E+00 7.856208252923E+01 -3.883925549143E+01 63 8 O -6.117698690143E+00 7.934840996858E+01 3.720642973891E+01 64 7 N 2.358058440000E+00 1.955929649000E+01 8.688960135500E+01 65 7 N -1.078479870286E+01 -5.573800394539E+01 6.946685410322E+01 66 7 N -9.276558457143E-01 -8.906345056182E+01 -2.658511538655E-01 67 7 N 8.929487011429E+00 -5.532230234190E+01 -6.979836506972E+01 68 7 N -4.213370131429E+00 2.007766791078E+01 -8.677128646090E+01 69 7 N 5.643772725714E+00 8.035874471686E+01 -3.840365933535E+01 70 7 N -7.499084417143E+00 8.012804773148E+01 3.888270656160E+01 71 6 C 3.527897665000E+00 1.841940070000E+01 8.668665995700E+01 72 6 C -9.614959477857E+00 -5.629005137158E+01 6.844911579584E+01 73 6 C 2.421833792857E-01 -8.861194665257E+01 -1.332008667094E+00 74 6 C 1.009932623643E+01 -5.420723874988E+01 -7.011010343568E+01 75 6 C -3.043530906429E+00 2.101662555764E+01 -8.609386033172E+01 76 6 C 6.813611950714E+00 8.041454215921E+01 -3.724718440328E+01 77 6 C -6.329245192143E+00 7.925866835718E+01 3.964738108493E+01 78 6 C 2.592833148000E+00 1.733148456000E+01 8.619235760300E+01 79 6 C -1.055002399486E+01 -5.658189484794E+01 6.729035623055E+01 80 6 C -6.928811377143E-01 -8.788795337506E+01 -2.282655856624E+00 81 6 C 9.164261719429E+00 -5.301259042324E+01 -7.013678152606E+01 82 6 C -3.978595423429E+00 2.178233437706E+01 -8.517648017677E+01 83 6 C 5.878547433714E+00 8.017471711278E+01 -3.607655197081E+01 84 6 C -7.264309709143E+00 7.819390259640E+01 4.018975569671E+01 85 6 C 1.294793096000E+00 1.751720318200E+01 8.694351510400E+01 86 6 C 1.115193595314E+01 -5.705337976368E+01 6.790389593757E+01 87 6 C -1.990921189714E+00 -8.866160407045E+01 -2.268741856895E+00 88 6 C 7.866221667429E+00 -5.350583214505E+01 -7.073297075922E+01 89 6 C -5.276635475429E+00 2.194092270564E+01 -8.593382999020E+01 90 6 C 4.580507381714E+00 8.086571524573E+01 -3.642476250788E+01 91 6 C -8.562349761143E+00 7.889697484581E+01 4.051289407262E+01 92 6 C 1.076391030000E+00 1.898131328500E+01 8.704003530100E+01 93 6 C 1.093353388714E+01 -5.621598457437E+01 6.910876266840E+01 94 6 C -2.209323255714E+00 -8.908149945213E+01 -8.628178153549E-01 95 6 C 7.647819601429E+00 -5.486682831101E+01 -7.018467888587E+01 96 6 C -5.495037541429E+00 2.066368362763E+01 -8.665604524879E+01 97 6 C 4.362105315714E+00 8.063402033234E+01 -3.787364207818E+01 98 6 C -8.780751827143E+00 7.988529509253E+01 3.942838605880E+01 99 8 O 3.133446515000E+00 1.599194432800E+01 8.648351104500E+01 100 8 O -1.000941062786E+01 -5.764471744895E+01 6.642459270700E+01 101 8 O -1.522677707143E-01 -8.787373124890E+01 -3.653398754130E+00 102 8 O 9.704875086429E+00 -5.193203312098E+01 -7.098030643765E+01 103 8 O -3.437982056429E+00 2.311554516746E+01 -8.485759563923E+01 104 8 O 6.419160800714E+00 8.075664647361E+01 -3.483538454498E+01 105 8 O -6.723696342143E+00 7.758634584975E+01 4.141858162399E+01 106 1 H 4.487535865000E+00 1.798988203300E+01 8.697411530900E+01 107 1 H -8.655321277857E+00 -5.678259352416E+01 6.829253006013E+01 108 1 H 1.201821579286E+00 -8.879661800381E+01 -1.814723237753E+00 109 1 H 1.105896443643E+01 -5.394497800568E+01 -7.055545292400E+01 110 1 H -2.083892706429E+00 2.152833070774E+01 -8.616648748953E+01 111 1 H 7.773250150714E+00 8.079036730032E+01 -3.689239949941E+01 112 1 H -5.369606992143E+00 7.921560949260E+01 4.016241778156E+01 113 1 H 2.394626508000E+00 1.745659362200E+01 8.512783817600E+01 114 1 H -1.074823063486E+01 -5.567161582193E+01 6.672445342735E+01 115 1 H -8.910877777143E-01 -8.687796305794E+01 -1.923805682903E+00 116 1 H 8.966055079429E+00 -5.266343212384E+01 -6.912339987544E+01 117 1 H -4.176802063429E+00 2.120773733775E+01 -8.427166410138E+01 118 1 H 5.680340793714E+00 7.910904802502E+01 -3.596164643031E+01 119 1 H -7.462516349143E+00 7.743963201895E+01 3.942822448669E+01 120 1 H 4.741264390000E-01 1.704814550800E+01 8.640063489000E+01 121 1 H 1.033126929614E+01 -5.692139159739E+01 6.719869160389E+01 122 1 H -2.811587846714E+00 -8.802795984516E+01 -2.605237063455E+00 123 1 H 7.045555010429E+00 -5.284767888638E+01 -7.044736908486E+01 124 1 H -6.097302132429E+00 2.212798217003E+01 -8.524119532092E+01 125 1 H 3.759840724714E+00 8.044082132383E+01 -3.584666287683E+01 126 1 H -9.383016418143E+00 7.818008132707E+01 4.054113785218E+01 127 1 H 1.369096413000E+00 1.708023145900E+01 8.793937625400E+01 128 1 H 1.122623927014E+01 -5.810442277591E+01 6.818316695867E+01 129 1 H -1.916617872714E+00 -8.953526154633E+01 -2.916357739671E+00 130 1 H 7.940524984429E+00 -5.354422218588E+01 -7.181980557719E+01 131 1 H -5.202332158429E+00 2.276670858362E+01 -8.664147495804E+01 132 1 H 4.654810698714E+00 8.193384343344E+01 -3.622034653148E+01 133 1 H -8.488046444143E+00 7.940312303205E+01 4.147544159370E+01 134 1 H 1.546849337000E+00 1.939171879000E+01 8.793352208400E+01 135 1 H 1.140399219414E+01 -5.665865702349E+01 6.998671051008E+01 136 1 H -1.738864948714E+00 -9.004390847232E+01 -6.615215466481E-01 137 1 H 8.118277908429E+00 -5.562426028049E+01 -7.081161438617E+01 138 1 H -5.024579234429E+00 2.068159043067E+01 -8.763911729922E+01 139 1 H 4.832563622714E+00 8.141378171998E+01 -3.847257737375E+01 140 1 H -8.310293520143E+00 8.083973483565E+01 3.966459801170E+01 141 1 H 1.319608900000E-02 1.922156574400E+01 8.704567021800E+01 142 1 H 9.870338946143E+00 -5.607059517182E+01 6.930011291787E+01 143 1 H -3.272518196714E+00 -8.914045429156E+01 -6.298428740991E-01 144 1 H 6.584624660429E+00 -5.508573319586E+01 -7.008551413542E+01 145 1 H -6.558232482429E+00 2.044966854050E+01 -8.676536376882E+01 146 1 H 3.298910374714E+00 8.058605276864E+01 -3.810912479343E+01 147 1 H -9.843946768143E+00 8.003949560610E+01 3.924406243589E+01 148 1 H 3.895235633000E+00 1.595667311500E+01 8.603795941800E+01 149 1 H -9.247621509857E+00 -5.731836240150E+01 6.611921966662E+01 150 1 H 6.095213472857E-01 -8.743150194816E+01 -3.588641080014E+00 151 1 H 1.046666420443E+01 -5.170693725024E+01 -7.059418189846E+01 152 1 H -2.676192938429E+00 2.295400582642E+01 -8.444086388848E+01 153 1 H 7.180949918714E+00 8.033011433939E+01 -3.470185309076E+01 154 1 H -5.961907224143E+00 7.721600831910E+01 4.116836087310E+01 155 7 N 4.841694327000E+00 1.850814280400E+01 8.478331104900E+01 156 7 N -8.301162815857E+00 -5.474662347635E+01 6.733177853305E+01 157 7 N 1.555980041286E+00 -8.677606565141E+01 -8.219565362654E-01 158 7 N 1.141312289843E+01 -5.346136048180E+01 -6.835674156891E+01 159 7 N -1.729734244429E+00 2.011083954361E+01 -8.441750597676E+01 160 7 N 8.127408612714E+00 7.853916720632E+01 -3.691016658080E+01 161 7 N -5.015448530143E+00 7.782590005563E+01 3.839128108069E+01 162 6 C 5.438024274000E+00 1.887317010200E+01 8.364045892900E+01 163 6 C -7.704832868857E+00 -5.362551491142E+01 6.690461172473E+01 164 6 C 2.152309988286E+00 -8.574309343539E+01 -2.117727136206E-01 165 6 C -1.099054715457E+01 -5.329437376215E+01 -6.716868797924E+01 166 6 C -1.133404297429E+00 1.928609636109E+01 -8.354621120496E+01 167 6 C 8.723738559714E+00 7.734374255977E+01 -3.701173336121E+01 168 6 C -4.419118583143E+00 7.715997308611E+01 3.739333460530E+01 169 6 C 4.397094575000E+00 1.908823164700E+01 8.263308565300E+01 170 6 C -8.745762567857E+00 -5.270383008957E+01 6.644466664703E+01 171 6 C 1.111380289286E+00 -8.480883280649E+01 2.220584316551E-01 172 6 C 1.096852314643E+01 -5.305105463520E+01 -6.616776431192E+01 173 6 C -2.174333996429E+00 1.865524972069E+01 -8.273191095221E+01 174 6 C 7.682808860714E+00 7.631377053916E+01 -3.699724122205E+01 175 6 C -5.460048282143E+00 7.650646562441E+01 3.659710575450E+01 176 8 O 3.298767594000E+00 1.852451010400E+01 8.271196439800E+01 177 8 O -9.844089548857E+00 -5.311697460886E+01 6.605311149046E+01 178 8 O 1.305330828571E-02 -8.476029405242E+01 -3.450816073206E-01 179 8 O 9.870196165429E+00 -5.257738327961E+01 -6.648342121641E+01 180 8 O -3.272660977429E+00 1.919736948591E+01 -8.255838863490E+01 181 8 O 6.584481879714E+00 7.651611147357E+01 -3.646520552709E+01 182 8 O -6.558375263143E+00 7.621666087740E+01 3.708702109725E+01 183 6 C 6.377732215000E+00 1.767255652800E+01 8.322966213100E+01 184 6 C -6.765124927857E+00 -5.405291136121E+01 6.570980662011E+01 185 6 C 3.092017929286E+00 -8.507543451698E+01 -1.290873511500E+00 186 6 C -1.005083921357E+01 -5.203442025886E+01 -6.731949955993E+01 187 6 C -1.936963564286E-01 2.018957376292E+01 -8.265516937220E+01 188 6 C 9.663446500714E+00 7.721040694897E+01 -3.574981078902E+01 189 6 C -3.479410642143E+00 7.609022889717E+01 3.807588448154E+01 190 6 C 6.668060824000E+00 1.696062612300E+01 8.448035689900E+01 191 6 C -6.474796318857E+00 -5.547462525294E+01 6.593299244924E+01 192 6 C 3.382346538286E+00 -8.613635233729E+01 -2.263260102735E+00 193 6 C -9.760510604571E+00 -5.193564925028E+01 -6.875523163526E+01 194 6 C 9.663225257143E-02 2.137365701637E+01 -8.347311139531E+01 195 6 C 9.953775109714E+00 7.858816360654E+01 -3.533403573352E+01 196 6 C -3.189082033143E+00 7.662418009460E+01 3.941228951858E+01 197 6 C 5.336507840000E+00 1.701234839500E+01 8.520148134800E+01 198 6 C -7.806349302857E+00 -5.600617474083E+01 6.642304428966E+01 199 6 C 2.050793554286E+00 -8.685090597905E+01 -2.373299901971E+00 200 6 C -1.109206358857E+01 -5.229513357943E+01 -6.938250086092E+01 201 6 C -1.234920731429E+00 2.163994103182E+01 -8.414526352651E+01 202 6 C 8.622222125714E+00 7.927969867176E+01 -3.554492650607E+01 203 6 C -4.520635017143E+00 7.722022620073E+01 3.982146515781E+01 204 8 O 7.651472721000E+00 1.776488364800E+01 8.515486182900E+01 205 8 O -5.491384421857E+00 -5.550052807739E+01 6.698233324746E+01 206 8 O 4.365758435286E+00 -8.697291015606E+01 -1.629258460012E+00 207 8 O -8.777098707571E+00 -5.295291696316E+01 -6.901398531628E+01 208 8 O 1.080044149571E+00 2.094170274565E+01 -8.442977360064E+01 209 8 O 1.093718700671E+01 7.906679315410E+01 -3.626822031021E+01 210 8 O -2.205670136143E+00 7.765297564886E+01 3.920404261068E+01 211 1 H 6.013222143000E+00 1.978273931700E+01 8.381352984000E+01 212 1 H -7.129634999857E+00 -5.319372006871E+01 6.772364952051E+01 213 1 H 2.727507857286E+00 -8.611422328853E+01 6.364798013879E-01 214 1 H -1.041534928557E+01 -5.418895996207E+01 -6.692997219000E+01 215 1 H -5.582064284286E-01 1.854169546917E+01 -8.409678999970E+01 216 1 H 9.298936428714E+00 7.731007603047E+01 -3.793700967773E+01 217 1 H -3.843920714143E+00 7.786239250266E+01 3.679011270553E+01 218 1 H 5.869484977000E+00 1.701421533300E+01 8.252509478100E+01 219 1 H -7.273372165857E+00 -5.391252744669E+01 6.475580419021E+01 220 1 H 2.583770691286E+00 -8.424203744388E+01 -1.775927733488E+00 221 1 H -1.055908645157E+01 -5.113557502143E+01 -6.697034985154E+01 222 1 H -7.019435944286E-01 2.047701836779E+01 -8.173473258521E+01 223 1 H 9.155199262714E+00 7.666999927101E+01 -3.495119459752E+01 224 1 H -3.987657880143E+00 7.512890694020E+01 3.815130579655E+01 225 1 H 7.298282007000E+00 1.804513756000E+01 8.278039426800E+01 226 1 H -5.844575135857E+00 -5.346935912804E+01 6.572098826982E+01 227 1 H 4.012567721286E+00 -8.472033781651E+01 -8.276623593827E-01 228 1 H -9.130289421571E+00 -5.217517414920E+01 -6.675306635073E+01 229 1 H 7.268534355714E-01 1.965895983205E+01 -8.241204986558E+01 230 1 H 1.058399629271E+01 7.668949609007E+01 -3.601307893219E+01 231 1 H -2.558860850143E+00 7.597127761164E+01 3.750447497007E+01 232 1 H 7.010205949000E+00 1.593994859200E+01 8.430936675000E+01 233 1 H -6.132651193857E+00 -5.597732180283E+01 6.502838400794E+01 234 1 H 3.724491663286E+00 -8.574252715086E+01 -3.220298229391E+00 235 1 H -9.418365479571E+00 -5.094186072548E+01 -6.904403021788E+01 236 1 H 4.387773775714E-01 2.221906585077E+01 -8.287619921076E+01 237 1 H 1.029592023471E+01 7.864858265504E+01 -3.430089983156E+01 238 1 H -2.846936908143E+00 7.585411258136E+01 4.010367673165E+01 239 1 H 5.470254887000E+00 1.688292325200E+01 8.627551903300E+01 240 1 H -7.672602255857E+00 -5.692658647308E+01 6.699150718165E+01 241 1 H 2.184540601286E+00 -8.786921549319E+01 -2.738475955191E+00 242 1 H -1.095831654157E+01 -5.264453304158E+01 -7.040633084304E+01 243 1 H -1.101173684429E+00 2.222255654311E+01 -8.505678257867E+01 244 1 H 8.755969172714E+00 8.035560779330E+01 -3.565774219039E+01 245 1 H -4.386887970143E+00 7.797924741945E+01 4.059230535264E+01 246 1 H 4.659498217000E+00 1.624588828500E+01 8.482415571200E+01 247 1 H -8.483358925857E+00 -5.618904974158E+01 6.558854295958E+01 248 1 H 1.373783931286E+00 -8.631248726501E+01 -3.036580403856E+00 249 1 H 1.123092678843E+01 -5.144086142402E+01 -6.937509678824E+01 250 1 H -1.911930354429E+00 2.216678227161E+01 -8.347275029700E+01 251 1 H 7.945212502714E+00 7.908238679676E+01 -3.471372029832E+01 252 1 H -5.197644640143E+00 7.644734107725E+01 4.018544911584E+01 253 1 H 8.507480396000E+00 1.785000467400E+01 8.455276163000E+01 254 1 H -4.635376746857E+00 -5.497671509458E+01 6.667348021163E+01 255 1 H 5.221766110286E+00 -8.640484707633E+01 -1.412291697235E+00 256 1 H -7.921091032571E+00 -5.276836687193E+01 -6.843457915258E+01 257 1 H 1.936051824571E+00 2.060376986555E+01 -8.392423269503E+01 258 1 H -1.120680531829E+01 7.846084765396E+01 -3.621722727575E+01 259 1 H -1.349662461143E+00 7.723530684932E+01 3.876208897896E+01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 N 2.864 42.418 167.940 1 S 1.191E+04-5.230E-04 0.000E+00 0.000E+00 1.787E+03-4.043E-03 0.000E+00 0.000E+00 4.066E+02-2.077E-02 0.000E+00 0.000E+00 1.149E+02-8.118E-02 0.000E+00 0.000E+00 3.711E+01-2.387E-01 0.000E+00 0.000E+00 2 S 1.297E+01 1.000E+00 0.000E+00 0.000E+00 3 S 4.730E+00 1.000E+00 0.000E+00 0.000E+00 4 S 1.253E+00 1.000E+00 0.000E+00 0.000E+00 5 S 5.126E-01 1.000E+00 0.000E+00 0.000E+00 6 S 1.794E-01 1.000E+00 0.000E+00 0.000E+00 7- 9 P 4.922E+01 0.000E+00 5.553E-03 0.000E+00 1.135E+01 0.000E+00 3.805E-02 0.000E+00 3.429E+00 0.000E+00 1.494E-01 0.000E+00 1.180E+00 0.000E+00 3.490E-01 0.000E+00 10- 12 P 4.173E-01 0.000E+00 1.000E+00 0.000E+00 13- 15 P 1.430E-01 0.000E+00 1.000E+00 0.000E+00 16- 20 D 1.000E+00 0.000E+00 0.000E+00 1.000E+00 2 N 21.491-104.853 137.873 3 N -3.345-173.168 3.985 4 N 15.282-111.084-132.904 5 N -9.554 34.649-169.713 6 N 9.073 154.290 -78.725 7 N -15.764 157.748 71.545 8 C 2.539 39.944 166.897 141 S 8.506E+03 5.337E-04 0.000E+00 0.000E+00 1.276E+03 4.125E-03 0.000E+00 0.000E+00 2.903E+02 2.117E-02 0.000E+00 0.000E+00 8.206E+01 8.242E-02 0.000E+00 0.000E+00 2.648E+01 2.401E-01 0.000E+00 0.000E+00 142 S 9.241E+00 1.000E+00 0.000E+00 0.000E+00 143 S 3.364E+00 1.000E+00 0.000E+00 0.000E+00 144 S 8.717E-01 1.000E+00 0.000E+00 0.000E+00 145 S 3.635E-01 1.000E+00 0.000E+00 0.000E+00 146 S 1.287E-01 1.000E+00 0.000E+00 0.000E+00 147- 149 P 3.471E+01 0.000E+00 5.330E-03 0.000E+00 7.959E+00 0.000E+00 3.587E-02 0.000E+00 2.379E+00 0.000E+00 1.420E-01 0.000E+00 8.154E-01 0.000E+00 3.420E-01 0.000E+00 150- 152 P 2.895E-01 0.000E+00 1.000E+00 0.000E+00 153- 155 P 1.008E-01 0.000E+00 1.000E+00 0.000E+00 156- 160 D 8.000E-01 0.000E+00 0.000E+00 1.000E+00 9 C 21.166-105.580 135.288 10 C -3.670-171.600 1.804 11 C 14.957-108.402-133.038 12 C -9.879 36.426-167.700 13 C 8.748 153.824 -76.080 14 C -16.088 155.390 72.829 15 C 4.710 39.284 165.164 16 C -20.126-104.637 133.691 17 C -1.499-169.764 1.546 18 C 17.129-107.055-131.763 19 C -7.708 36.268-165.852 20 C 10.920 152.281 -75.051 21 C -13.917 153.623 72.265 22 O 6.543 40.707 164.790 421 S 1.590E+04 5.150E-04 0.000E+00 0.000E+00 2.385E+03 3.982E-03 0.000E+00 0.000E+00 5.427E+02 2.048E-02 0.000E+00 0.000E+00 1.534E+02 8.026E-02 0.000E+00 0.000E+00 4.955E+01 2.377E-01 0.000E+00 0.000E+00 422 S 1.734E+01 1.000E+00 0.000E+00 0.000E+00 423 S 6.330E+00 1.000E+00 0.000E+00 0.000E+00 424 S 1.700E+00 1.000E+00 0.000E+00 0.000E+00 425 S 6.895E-01 1.000E+00 0.000E+00 0.000E+00 426 S 2.394E-01 1.000E+00 0.000E+00 0.000E+00 427- 429 P 6.327E+01 0.000E+00 6.071E-03 0.000E+00 1.462E+01 0.000E+00 4.195E-02 0.000E+00 4.449E+00 0.000E+00 1.616E-01 0.000E+00 1.528E+00 0.000E+00 3.568E-01 0.000E+00 430- 432 P 5.300E-01 0.000E+00 1.000E+00 0.000E+00 433- 435 P 1.751E-01 0.000E+00 1.000E+00 0.000E+00 436- 440 D 1.200E+00 0.000E+00 0.000E+00 1.000E+00 23 O -18.293-103.458 134.570 24 O 0.334-169.716 3.017 25 O 18.962-108.175-130.808 26 O -5.875 34.824-166.132 27 O 12.752 151.600 -76.355 28 O -12.084 154.218 70.919 29 H 1.482 43.170 169.210 561 S 1.873E+01 3.349E-02 0.000E+00 0.000E+00 2.825E+00 2.347E-01 0.000E+00 0.000E+00 6.401E-01 8.138E-01 0.000E+00 0.000E+00 562 S 1.613E-01 1.000E+00 0.000E+00 0.000E+00 563- 565 P 1.100E+00 0.000E+00 1.000E+00 0.000E+00 30 H 20.109-105.378 139.252 31 H -4.728-174.574 4.434 32 H 13.900-112.312-133.722 33 H -10.937 34.523-171.184 34 H 7.691 155.361 -79.740 35 H -17.146 159.209 71.749 36 H 2.456 38.570 168.429 37 H 21.084-107.635 135.169 38 H -3.753-172.789 0.124 39 H 14.875-107.829-135.015 40 H -9.962 38.328-168.484 41 H 8.666 155.624 -75.082 42 H -16.171 155.731 74.859 43 H 0.780 39.887 165.827 44 H 19.407-104.779 134.576 45 H -5.429-170.545 1.987 46 H 13.198-107.887-132.098 47 H -11.638 36.012-166.711 48 H 6.989 152.793 -75.787 49 H -17.848 154.518 72.206 50 C 7.573 36.303 161.724 51 C -17.264-103.807 129.216 52 C 1.364-165.748 -0.594 53 C 19.991-102.877-129.957 54 C -4.846 37.462-161.460 55 C 13.782 149.591 -71.380 56 C -11.055 149.076 72.451 57 O 7.067 38.520 161.071 58 O -17.770-101.913 130.542 59 O 0.857-165.604 1.712 60 O 19.485-104.591-128.407 61 O -5.352 35.181-161.833 62 O 13.276 148.461 -73.396 63 O -11.561 149.947 70.310 64 N 4.456 36.962 164.198 65 N -20.380-105.330 131.273 66 N -1.753-168.306 -0.502 67 N 16.874-104.544-131.900 68 N -7.962 37.941-163.974 69 N 10.665 151.856 -72.572 70 N -14.171 151.420 73.478 71 C 6.667 34.808 163.814 72 C -18.170-106.373 129.350 73 C 0.458-167.452 -2.517 74 C 19.085-102.437-132.489 75 C -5.751 39.716-162.694 76 C 12.876 151.961 -70.387 77 C -11.961 149.777 74.923 78 C 4.900 32.752 162.880 79 C -19.937-106.924 127.160 80 C -1.309-166.084 -4.314 81 C 17.318-100.179-132.539 82 C -7.518 41.163-160.960 83 C 11.109 151.508 -68.175 84 C -13.728 147.765 75.948 85 C 2.447 33.103 164.299 86 C 21.074-107.815 128.320 87 C -3.762-167.546 -4.287 88 C 14.865-101.111-133.666 89 C -9.971 41.462-162.391 90 C 8.656 152.814 -68.833 91 C -16.180 149.094 76.558 92 C 2.034 35.869 164.482 93 C 20.661-106.233 130.597 94 C -4.175-168.340 -1.630 95 C 14.452-103.683-132.630 96 C -10.384 39.049-163.756 97 C 8.243 152.376 -71.571 98 C -16.593 150.961 74.509 99 O 5.921 30.220 163.430 100 O -18.915-108.933 125.524 101 O -0.288-166.057 -6.904 102 O 18.340 -98.137-134.133 103 O -6.497 43.682-160.358 104 O 12.130 152.608 -65.829 105 O -12.706 146.617 78.270 106 H 8.480 33.996 164.357 107 H -16.356-107.304 129.054 108 H 2.271-167.801 -3.429 109 H 20.898-101.941-133.330 110 H -3.938 40.683-162.831 111 H 14.689 152.672 -69.717 112 H -10.147 149.696 75.896 113 H 4.525 32.988 160.868 114 H -20.311-105.204 126.091 115 H -1.684-164.176 -3.635 116 H 16.943 -99.519-130.624 117 H -7.893 40.077-159.250 118 H 10.734 149.494 -67.958 119 H -14.102 146.340 74.509 120 H 0.896 32.216 163.274 121 H 19.523-107.566 126.987 122 H -5.313-166.349 -4.923 123 H 13.314 -99.868-133.126 124 H -11.522 41.816-161.083 125 H 7.105 152.011 -67.740 126 H -17.731 147.739 76.612 127 H 2.587 32.277 166.181 128 H 21.215-109.801 128.848 129 H -3.622-169.197 -5.511 130 H 15.005-101.184-135.720 131 H -9.831 43.023-163.729 132 H 8.796 154.833 -68.447 133 H -16.040 150.050 78.377 134 H 2.923 36.645 166.170 135 H 21.550-107.069 132.256 136 H -3.286-170.158 -1.250 137 H 15.341-105.115-133.815 138 H -9.495 39.083-165.614 139 H 9.132 153.850 -72.703 140 H -15.704 152.765 74.955 141 H 0.025 36.323 164.492 142 H 18.652-105.958 130.958 143 H -6.184-168.451 -1.190 144 H 12.443-104.097-132.442 145 H -12.393 38.644-163.963 146 H 6.234 152.286 -72.016 147 H -18.602 151.253 74.161 148 H 7.361 30.154 162.588 149 H -17.475-108.316 124.947 150 H 1.152-165.222 -6.782 151 H 19.779 -97.712-133.404 152 H -5.057 43.377-159.570 153 H 13.570 151.802 -65.577 154 H -11.266 145.917 77.797 155 N 9.149 34.975 160.217 156 N -15.687-103.456 127.239 157 N 2.940-163.983 -1.553 158 N 21.568-101.027-129.176 159 N -3.269 38.004-159.526 160 N 15.359 148.418 -69.750 161 N -9.478 147.070 72.549 162 C 10.276 35.665 158.058 163 C -14.560-101.338 126.431 164 C 4.067-162.031 -0.400 165 C -20.769-100.712-126.930 166 C -2.142 36.445-157.879 167 C 16.485 146.158 -69.942 168 C -8.351 145.811 70.663 169 C 8.309 36.072 156.154 170 C -16.527 -99.596 125.562 171 C 2.100-160.265 0.420 172 C 20.728-100.252-125.039 173 C -4.109 35.253-156.341 174 C 14.518 144.212 -69.915 175 C -10.318 144.576 69.159 176 O 6.234 35.006 156.303 177 O -18.603-100.377 124.822 178 O 0.025-160.174 -0.652 179 O 18.652 -99.357-125.635 180 O -6.184 36.278-156.013 181 O 12.443 144.594 -68.909 182 O -12.394 144.029 70.084 183 C 12.052 33.396 157.281 184 C -12.784-102.145 124.174 185 C 5.843-160.769 -2.439 186 C -18.993 -98.331-127.215 187 C -0.366 38.153-156.196 188 C 18.261 145.907 -67.557 189 C -6.575 143.790 71.953 190 C 12.601 32.051 159.645 191 C -12.236-104.832 124.595 192 C 6.392-162.774 -4.277 193 C -18.445 -98.144-129.929 194 C 0.183 40.390-157.741 195 C 18.810 148.510 -66.772 196 C -6.026 144.799 74.478 197 C 10.085 32.149 161.007 198 C -14.752-105.836 125.521 199 C 3.875-164.124 -4.485 200 C -20.961 -98.823-131.114 201 C -2.334 40.894-159.012 202 C 16.294 149.817 -67.170 203 C -8.543 145.925 75.252 204 O 14.459 33.571 160.919 205 O -10.377-104.881 126.578 206 O 8.250-164.355 -3.079 207 O -16.586-100.067-130.418 208 O 2.041 39.574-159.549 209 O 20.668 149.415 -68.537 210 O -4.168 146.743 74.085 211 H 11.363 37.384 158.385 212 H -13.473-100.522 127.979 213 H 5.154-162.732 1.203 214 H -19.682-102.402-126.479 215 H -1.055 35.039-158.920 216 H 17.572 146.095 -71.691 217 H -7.264 147.139 69.523 218 H 11.092 32.152 155.950 219 H -13.745-101.880 122.371 220 H 4.883-159.194 -3.356 221 H -19.954 -96.632-126.556 222 H -1.326 38.696-154.456 223 H 17.301 144.885 -66.048 224 H -7.536 141.973 72.096 225 H 13.792 34.100 156.432 226 H -11.045-101.042 124.195 227 H 7.583-160.098 -1.564 228 H -17.254 -98.597-126.145 229 H 1.374 37.150-155.736 230 H 20.001 144.922 -68.055 231 H -4.836 143.565 70.873 232 H 13.247 30.122 159.322 233 H -11.589-105.782 122.886 234 H 7.038-162.030 -6.085 235 H -17.798 -96.266-130.474 236 H 0.829 41.988-156.613 237 H 19.456 148.624 -64.819 238 H -5.380 143.343 75.785 239 H 10.337 31.904 163.037 240 H -14.499-107.576 126.596 241 H 4.128-166.049 -5.175 242 H -20.708 -99.484-133.049 243 H -2.081 41.995-160.734 244 H 16.546 151.850 -67.383 245 H -8.290 147.359 76.708 246 H 8.805 30.700 160.294 247 H -16.031-106.182 123.944 248 H 2.596-163.107 -5.738 249 H 21.223 -97.209-131.100 250 H -3.613 41.889-157.741 251 H 15.014 149.444 -65.599 252 H -9.822 144.465 75.939 253 H 16.077 33.732 159.782 254 H -8.760-103.891 125.995 255 H 9.868-163.281 -2.669 256 H -14.969 -99.718-129.323 257 H 3.659 38.935-158.594 258 H -21.178 148.270 -68.441 259 H -2.550 145.954 73.250 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** DFTD3_INPUT **** PERFORM LATEST DISPERSION CORRECTION DFT-D3(BJ) WITH AUTOMATIC PARAMETER SETUP PLEASE CITE: (1) DFT-D3 Reference S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132 (2010), 154104 (2) BJ-Damping Reference S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 (3) General DFT-D Review S. Grimme, A. Hansen, J. G. Brandenburg, and C. Bannwarth, Chem. Rev. 116 (2016), 5105-5154 INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 500 INFORMATION **** DFTD3_INPUT **** PERFORM DISPERSION CORRECTION DFT-D3(BJ) IN THE BECKE-JOHNSON DAMPING SCHEME PLEASE CITE: (1) DFT-D3 Reference S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132 (2010), 154104 (2) BJ-Damping Reference S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 (3) General DFT-D Review S. Grimme, A. Hansen, J. G. Brandenburg, and C. Bannwarth, Chem. Rev. 116 (2016), 5105-5154 ******************************************************************************* N. OF ATOMS PER CELL 259 COULOMB OVERLAP TOL (T1) 10** -6 NUMBER OF SHELLS 1757 COULOMB PENETRATION TOL (T2) 10** -6 NUMBER OF AO 3395 EXCHANGE OVERLAP TOL (T3) 10** -6 N. OF ELECTRONS PER CELL 1050 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -6 CORE ELECTRONS PER CELL 280 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -14 N. OF SYMMETRY OPERATORS 7 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(BECKE 88)[LEE-YANG-PARR] NON-LOCAL WEIGHTING FACTOR (EXCHANGE) = 0.9000 NON-LOCAL WEIGHTING FACTOR [CORRELATION] = 0.8100 HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 20.0000 CAPPA:IS1 4;IS2 1;IS3 1; K PTS MONK NET 3; SYMMOPS:K SPACE 14;G SPACE 7 ******************************************************************************* MAX NUMBER OF SCF CYCLES 500 CONVERGENCE ON DELTAP 10**-16 WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 7 SHRINK. FACT.(MONKH.) 4 1 1 NUMBER OF K POINTS IN THE IBZ 3 SHRINKING FACTOR(GILAT NET) 4 NUMBER OF K POINTS(GILAT NET) 3 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4) 1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 43.4637011 0.0000000 0.0000000 0.1445617 0.0000000 0.0000000 0.0000000 944.8630670 0.0000000 0.0000000 0.0066498 0.0000000 0.0000000 0.0000000 944.8630670 0.0000000 0.0000000 0.0066498 DISK SPACE FOR EIGENVECTORS (FTN 10) 46104100 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 4.23 TCPU 0.61 MATRIX SIZE: P(G) 1215081, F(G) 410774, P(G) IRR 87465, F(G) IRR 59113 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 6 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 4.46 TCPU 0.79 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 N 1 1.0700 2.0220 29 H 0 0 0 1 N 1 1.4314 2.7050 8 C 0 0 0 1 N 1 2.0641 3.9006 43 H 0 0 0 1 N 1 2.0641 3.9006 36 H 0 0 0 1 N 1 2.4217 4.5763 15 C 0 0 0 1 N 1 2.7185 5.1373 22 O 0 0 0 8 C 1 1.0900 2.0598 36 H 0 0 0 8 C 1 1.0900 2.0599 43 H 0 0 0 8 C 1 1.4314 2.7050 1 N 0 0 0 8 C 1 1.5110 2.8554 15 C 0 0 0 8 C 1 1.7990 3.3996 134 H 0 0 0 8 C 1 2.1738 4.1079 29 H 0 0 0 15 C 1 1.2437 2.3503 22 O 0 0 0 15 C 1 1.3377 2.5279 64 N 0 0 0 15 C 1 1.5110 2.8554 8 C 0 0 0 15 C 1 1.7687 3.3423 134 H 0 0 0 15 C 1 2.1334 4.0316 36 H 0 0 0 15 C 1 2.1335 4.0317 43 H 0 0 0 22 O 1 1.2437 2.3503 15 C 0 0 0 22 O 1 2.2903 4.3281 64 N 0 0 0 22 O 1 2.2998 4.3460 57 O 0 0 0 22 O 1 2.4282 4.5885 8 C 0 0 0 22 O 1 2.7185 5.1373 1 N 0 0 0 22 O 1 2.8912 5.4636 50 C 0 0 0 29 H 1 1.0700 2.0220 1 N 0 0 0 29 H 1 2.1738 4.1079 8 C 0 0 0 29 H 1 2.5219 4.7657 43 H 0 0 0 29 H 1 2.5220 4.7659 36 H 0 0 0 29 H 1 3.4253 6.4728 15 C 0 0 0 29 H 1 3.7875 7.1573 22 O 0 0 0 36 H 1 1.0900 2.0598 8 C 0 0 0 36 H 1 1.5899 3.0045 134 H 0 0 0 36 H 1 1.7803 3.3643 43 H 0 0 0 36 H 1 2.0641 3.9006 1 N 0 0 0 36 H 1 2.1334 4.0316 15 C 0 0 0 36 H 1 2.5220 4.7659 29 H 0 0 0 43 H 1 1.0900 2.0599 8 C 0 0 0 43 H 1 1.7803 3.3643 36 H 0 0 0 43 H 1 2.0529 3.8795 141 H 0 0 0 43 H 1 2.0641 3.9006 1 N 0 0 0 43 H 1 2.0647 3.9018 134 H 0 0 0 43 H 1 2.1335 4.0317 15 C 0 0 0 50 C 1 1.2520 2.3659 57 O 0 0 0 50 C 1 1.3512 2.5533 155 N 0 0 0 50 C 1 1.4419 2.7247 71 C 0 0 0 50 C 1 1.9138 3.6165 106 H 0 0 0 50 C 1 2.1341 4.0330 64 N 0 0 0 50 C 1 2.4254 4.5833 113 H 0 0 0 57 O 1 1.2520 2.3659 50 C 0 0 0 57 O 1 2.2219 4.1988 155 N 0 0 0 57 O 1 2.2998 4.3460 22 O 0 0 0 57 O 1 2.3078 4.3611 64 N 0 0 0 57 O 1 2.4517 4.6331 71 C 0 0 0 57 O 1 2.5317 4.7841 15 C 0 0 0 64 N 1 1.3326 2.5183 134 H 0 0 0 64 N 1 1.3377 2.5279 15 C 0 0 0 64 N 1 1.4140 2.6721 92 C 0 0 0 64 N 1 1.6459 3.1103 71 C 0 0 0 64 N 1 2.1341 4.0330 50 C 0 0 0 64 N 1 2.2903 4.3281 22 O 0 0 0 71 C 1 1.0900 2.0597 106 H 0 0 0 71 C 1 1.4419 2.7247 50 C 0 0 0 71 C 1 1.5173 2.8673 78 C 0 0 0 71 C 1 1.6459 3.1103 64 N 0 0 0 71 C 1 2.1544 4.0711 113 H 0 0 0 71 C 1 2.3144 4.3737 155 N 0 0 0 78 C 1 1.0900 2.0598 113 H 0 0 0 78 C 1 1.4736 2.7846 99 O 0 0 0 78 C 1 1.5112 2.8557 85 C 0 0 0 78 C 1 1.5173 2.8673 71 C 0 0 0 78 C 1 1.9001 3.5906 148 H 0 0 0 78 C 1 2.1477 4.0585 120 H 0 0 0 85 C 1 1.0900 2.0599 127 H 0 0 0 85 C 1 1.0901 2.0599 120 H 0 0 0 85 C 1 1.4835 2.8033 92 C 0 0 0 85 C 1 1.5112 2.8557 78 C 0 0 0 85 C 1 2.1237 4.0132 113 H 0 0 0 85 C 1 2.1348 4.0342 134 H 0 0 0 92 C 1 1.0900 2.0598 134 H 0 0 0 92 C 1 1.0900 2.0598 141 H 0 0 0 92 C 1 1.4140 2.6721 64 N 0 0 0 92 C 1 1.4835 2.8033 85 C 0 0 0 92 C 1 2.1233 4.0125 127 H 0 0 0 92 C 1 2.1234 4.0126 120 H 0 0 0 99 O 1 0.8832 1.6690 148 H 0 0 0 99 O 1 1.4736 2.7846 78 C 0 0 0 99 O 1 2.1281 4.0216 113 H 0 0 0 99 O 1 2.2687 4.2871 246 H 0 0 0 99 O 1 2.4328 4.5974 85 C 0 0 0 99 O 1 2.4629 4.6543 106 H 0 0 0 106 H 1 1.0900 2.0597 71 C 0 0 0 106 H 1 1.6368 3.0931 239 H 0 0 0 106 H 1 1.9138 3.6165 50 C 0 0 0 106 H 1 2.1528 4.0682 78 C 0 0 0 106 H 1 2.1951 4.1482 197 C 0 0 0 106 H 1 2.2790 4.3066 155 N 0 0 0 113 H 1 1.0900 2.0598 78 C 0 0 0 113 H 1 2.1237 4.0132 85 C 0 0 0 113 H 1 2.1281 4.0216 99 O 0 0 0 113 H 1 2.1544 4.0711 71 C 0 0 0 113 H 1 2.3087 4.3627 148 H 0 0 0 113 H 1 2.3399 4.4218 120 H 0 0 0 120 H 1 1.0901 2.0599 85 C 0 0 0 120 H 1 1.7804 3.3644 127 H 0 0 0 120 H 1 2.1234 4.0126 92 C 0 0 0 120 H 1 2.1477 4.0585 78 C 0 0 0 120 H 1 2.3135 4.3719 141 H 0 0 0 120 H 1 2.3399 4.4218 113 H 0 0 0 127 H 1 1.0900 2.0599 85 C 0 0 0 127 H 1 1.7804 3.3644 120 H 0 0 0 127 H 1 2.1233 4.0125 92 C 0 0 0 127 H 1 2.1477 4.0586 78 C 0 0 0 127 H 1 2.3183 4.3810 134 H 0 0 0 127 H 1 2.5331 4.7870 99 O 0 0 0 134 H 1 1.0900 2.0598 92 C 0 0 0 134 H 1 1.3326 2.5183 64 N 0 0 0 134 H 1 1.5899 3.0045 36 H 0 0 0 134 H 1 1.7687 3.3423 15 C 0 0 0 134 H 1 1.7803 3.3642 141 H 0 0 0 134 H 1 1.7990 3.3996 8 C 0 0 0 141 H 1 1.0900 2.0598 92 C 0 0 0 141 H 1 1.7803 3.3642 134 H 0 0 0 141 H 1 2.0529 3.8795 43 H 0 0 0 141 H 1 2.1349 4.0344 85 C 0 0 0 141 H 1 2.3135 4.3719 120 H 0 0 0 141 H 1 2.3742 4.4866 64 N 0 0 0 148 H 1 0.8832 1.6690 99 O 0 0 0 148 H 1 1.4632 2.7651 246 H 0 0 0 148 H 1 1.8426 3.4820 239 H 0 0 0 148 H 1 1.9001 3.5906 78 C 0 0 0 148 H 1 1.9727 3.7278 197 C 0 0 0 148 H 1 2.3087 4.3627 113 H 0 0 0 155 N 1 1.3398 2.5318 162 C 0 0 0 155 N 1 1.3512 2.5533 50 C 0 0 0 155 N 1 1.6301 3.0804 197 C 0 0 0 155 N 1 1.9843 3.7498 211 H 0 0 0 155 N 1 2.2219 4.1988 57 O 0 0 0 155 N 1 2.2699 4.2896 246 H 0 0 0 162 C 1 1.0900 2.0598 211 H 0 0 0 162 C 1 1.3398 2.5318 155 N 0 0 0 162 C 1 1.4644 2.7674 169 C 0 0 0 162 C 1 1.5790 2.9839 183 C 0 0 0 162 C 1 2.2104 4.1771 225 H 0 0 0 162 C 1 2.2104 4.1771 218 H 0 0 0 169 C 1 1.2371 2.3377 176 O 0 0 0 169 C 1 1.4644 2.7674 162 C 0 0 0 169 C 1 2.1184 4.0032 211 H 0 0 0 169 C 1 2.2710 4.2917 155 N 0 0 0 169 C 1 2.5066 4.7368 183 C 0 0 0 169 C 1 2.5458 4.8109 218 H 0 0 0 176 O 1 1.2371 2.3377 169 C 0 0 0 176 O 1 2.3580 4.4559 162 C 0 0 0 176 O 1 2.5829 4.8810 155 N 0 0 0 176 O 1 2.7918 5.2758 113 H 0 0 0 176 O 1 2.9874 5.6453 218 H 0 0 0 176 O 1 3.0336 5.7326 50 C 0 0 0 183 C 1 1.0900 2.0598 225 H 0 0 0 183 C 1 1.0900 2.0598 218 H 0 0 0 183 C 1 1.4681 2.7743 190 C 0 0 0 183 C 1 1.5790 2.9839 162 C 0 0 0 183 C 1 2.1372 4.0388 232 H 0 0 0 183 C 1 2.2196 4.1944 211 H 0 0 0 190 C 1 1.0900 2.0598 232 H 0 0 0 190 C 1 1.4384 2.7181 204 O 0 0 0 190 C 1 1.4681 2.7743 183 C 0 0 0 190 C 1 1.5152 2.8632 197 C 0 0 0 190 C 1 2.0444 3.8634 253 H 0 0 0 190 C 1 2.1126 3.9923 225 H 0 0 0 197 C 1 1.0900 2.0599 246 H 0 0 0 197 C 1 1.0900 2.0599 239 H 0 0 0 197 C 1 1.5152 2.8632 190 C 0 0 0 197 C 1 1.6301 3.0804 155 N 0 0 0 197 C 1 1.9727 3.7278 148 H 0 0 0 197 C 1 2.1788 4.1173 232 H 0 0 0 204 O 1 1.0500 1.9842 253 H 0 0 0 204 O 1 1.4384 2.7181 190 C 0 0 0 204 O 1 2.1110 3.9893 232 H 0 0 0 204 O 1 2.3103 4.3658 183 C 0 0 0 204 O 1 2.4169 4.5673 225 H 0 0 0 204 O 1 2.4347 4.6008 197 C 0 0 0 211 H 1 1.0900 2.0598 162 C 0 0 0 211 H 1 1.9843 3.7498 155 N 0 0 0 211 H 1 2.1184 4.0032 169 C 0 0 0 211 H 1 2.2196 4.1944 183 C 0 0 0 211 H 1 2.3954 4.5267 225 H 0 0 0 211 H 1 2.7339 5.1663 50 C 0 0 0 218 H 1 1.0900 2.0598 183 C 0 0 0 218 H 1 1.7803 3.3643 225 H 0 0 0 218 H 1 2.1127 3.9925 190 C 0 0 0 218 H 1 2.2104 4.1771 162 C 0 0 0 218 H 1 2.3746 4.4874 232 H 0 0 0 218 H 1 2.5458 4.8109 169 C 0 0 0 225 H 1 1.0900 2.0598 183 C 0 0 0 225 H 1 1.7803 3.3643 218 H 0 0 0 225 H 1 2.1126 3.9923 190 C 0 0 0 225 H 1 2.1544 4.0713 253 H 0 0 0 225 H 1 2.2104 4.1771 162 C 0 0 0 225 H 1 2.3954 4.5267 211 H 0 0 0 232 H 1 1.0900 2.0598 190 C 0 0 0 232 H 1 2.1110 3.9893 204 O 0 0 0 232 H 1 2.1372 4.0388 183 C 0 0 0 232 H 1 2.1788 4.1173 197 C 0 0 0 232 H 1 2.3746 4.4874 218 H 0 0 0 232 H 1 2.4258 4.5841 246 H 0 0 0 239 H 1 1.0900 2.0599 197 C 0 0 0 239 H 1 1.6368 3.0931 106 H 0 0 0 239 H 1 1.7803 3.3643 246 H 0 0 0 239 H 1 1.8426 3.4820 148 H 0 0 0 239 H 1 2.1595 4.0808 190 C 0 0 0 239 H 1 2.2941 4.3353 155 N 0 0 0 246 H 1 1.0900 2.0599 197 C 0 0 0 246 H 1 1.4632 2.7651 148 H 0 0 0 246 H 1 1.7803 3.3643 239 H 0 0 0 246 H 1 2.1595 4.0808 190 C 0 0 0 246 H 1 2.2687 4.2871 99 O 0 0 0 246 H 1 2.2699 4.2896 155 N 0 0 0 253 H 1 1.0500 1.9842 204 O 0 0 0 253 H 1 2.0444 3.8634 190 C 0 0 0 253 H 1 2.1544 4.0713 225 H 0 0 0 253 H 1 2.4391 4.6093 232 H 0 0 0 253 H 1 2.5135 4.7499 183 C 0 0 0 253 H 1 3.2409 6.1244 211 H 0 0 0 SYMMETRY ALLOWED ELASTIC DISTORTION 1 1.0000000 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 109 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 4.65 TCPU 0.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 4.77 TCPU 0.92 ******************************************************************************* * OPTIMIZATION STARTS * ******************************************************************************* RECLASIFICATION OF INDICES FOR INTEGRAL CALC ACCORDING TO DIFFERENT CRITERIA: FIXDELTE FIXDELTX FIXDELTN 1.0000000 0.80000000 110 ******************************************************************************* ******************************************************************************* COORDINATE AND CELL OPTIMIZATION - POINT 1 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 1078281 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 7 N 7.0000 0.0000 0.74000000 8 6 C 6.0000 0.0000 0.77000000 22 8 O 8.0000 0.0000 0.74000000 29 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 1139457 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 5.95 TCPU 2.10 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 5.98 TCPU 2.13 ******************************************************************************* GO4O3-th CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 4;IS2 1;IS3 1; K PTS MONK NET 3; SYMMOPS:K SPACE 14;G SPACE 7 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 23.62 TCPU 19.72 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 7.0 SYMMETRY SPECIES S P N. ELECTRONS 7.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 6 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 3 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 7.0 12 -5.439889040E+01 5.439891700E+01 -1.999999511E+00 3.1E-06 NUCLEAR CHARGE 6.0 SYMMETRY SPECIES S P N. ELECTRONS 6.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 6 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 2 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 6.0 12 -3.768729062E+01 3.768728508E+01 -2.000000147E+00 2.6E-06 NUCLEAR CHARGE 8.0 SYMMETRY SPECIES S P N. ELECTRONS 8.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 6 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 4 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 8.0 14 -7.480628907E+01 7.480634168E+01 -1.999999297E+00 2.9E-06 NUCLEAR CHARGE 1.0 SYMMETRY SPECIES S N. ELECTRONS 1.0 NUMBER OF PRIMITIVE GTOS 4 NUMBER OF CONTRACTED GTOS 2 NUMBER OF CLOSED SHELLS 0 OPEN SHELL OCCUPATION 1 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 1.0 1 -4.982329092E-01 5.098666671E-01 -1.977182745E+00 0.0E+00 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23.98 TCPU 20.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 33.57 TCPU 29.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 34.22 TCPU 30.28 NUMERICALLY INTEGRATED DENSITY 1049.9952092955 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35.20 TCPU 31.26 CYC 0 ETOT(AU) -7.086843469419E+03 DETOT -7.09E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 35.27 TCPU 31.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 41.80 TCPU 37.84 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -2.5156343E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -2.5156343E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -2.1576776E-01 AU INDIRECT ENERGY BAND GAP: 0.9741 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -2.1576776E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 41.94 TCPU 37.97 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.3128655 8.3128655 8.3128655 8.3128655 8.3128655 8.3128655 8.3128655 6.5043782 6.5043782 6.5043782 6.5043782 6.5043782 6.5043782 6.5043782 5.3718386 5.3718386 5.3718386 5.3718386 5.3718386 5.3718386 5.3718386 8.7815214 8.7815214 8.7815214 8.7815214 8.7815214 8.7815214 8.7815214 0.6579651 0.6579651 0.6579651 0.6579651 0.6579651 0.6579651 0.6579651 0.7436850 0.7436850 0.7436850 0.7436850 0.7436850 0.7436850 0.7436850 0.7647540 0.7647540 0.7647540 0.7647540 0.7647540 0.7647540 0.7647540 5.2952846 5.2952846 5.2952846 5.2952846 5.2952846 5.2952846 5.2952846 8.7614360 8.7614360 8.7614360 8.7614360 8.7614360 8.7614360 8.7614360 7.1819895 7.1819895 7.1819895 7.1819895 7.1819895 7.1819895 7.1819895 6.0441386 6.0441386 6.0441386 6.0441386 6.0441386 6.0441386 6.0441386 5.9425312 5.9425312 5.9425312 5.9425312 5.9425312 5.9425312 5.9425312 6.5902695 6.5902695 6.5902695 6.5902695 6.5902695 6.5902695 6.5902695 6.4330761 6.4330761 6.4330761 6.4330761 6.4330761 6.4330761 6.4330761 8.6013979 8.6013979 8.6013979 8.6013979 8.6013979 8.6013979 8.6013979 0.7124672 0.7124672 0.7124672 0.7124672 0.7124672 0.7124672 0.7124672 0.7234866 0.7234866 0.7234866 0.7234866 0.7234866 0.7234866 0.7234866 0.7415833 0.7415833 0.7415833 0.7415833 0.7415833 0.7415833 0.7415833 0.7477414 0.7477414 0.7477414 0.7477414 0.7477414 0.7477414 0.7477414 0.7901579 0.7901579 0.7901579 0.7901579 0.7901579 0.7901579 0.7901579 0.7237774 0.7237774 0.7237774 0.7237774 0.7237774 0.7237774 0.7237774 0.6298224 0.6298224 0.6298224 0.6298224 0.6298224 0.6298224 0.6298224 7.2052901 7.2052901 7.2052901 7.2052901 7.2052901 7.2052901 7.2052901 6.0578340 6.0578340 6.0578340 6.0578340 6.0578340 6.0578340 6.0578340 4.8965787 4.8965787 4.8965787 4.8965787 4.8965787 4.8965787 4.8965787 8.3002662 8.3002662 8.3002662 8.3002662 8.3002662 8.3002662 8.3002662 6.5779064 6.5779064 6.5779064 6.5779064 6.5779064 6.5779064 6.5779064 6.0019347 6.0019347 6.0019347 6.0019347 6.0019347 6.0019347 6.0019347 6.3064473 6.3064473 6.3064473 6.3064473 6.3064473 6.3064473 6.3064473 8.6674867 8.6674867 8.6674867 8.6674867 8.6674867 8.6674867 8.6674867 0.7348865 0.7348865 0.7348865 0.7348865 0.7348865 0.7348865 0.7348865 0.7380440 0.7380440 0.7380440 0.7380440 0.7380440 0.7380440 0.7380440 0.7255167 0.7255167 0.7255167 0.7255167 0.7255167 0.7255167 0.7255167 0.7390186 0.7390186 0.7390186 0.7390186 0.7390186 0.7390186 0.7390186 0.7275109 0.7275109 0.7275109 0.7275109 0.7275109 0.7275109 0.7275109 0.7510323 0.7510323 0.7510323 0.7510323 0.7510323 0.7510323 0.7510323 0.5140797 0.5140797 0.5140797 0.5140797 0.5140797 0.5140797 0.5140797 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 41.96 TCPU 37.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 52.11 TCPU 48.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 52.80 TCPU 48.80 NUMERICALLY INTEGRATED DENSITY 1049.9969637993 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 55.25 TCPU 51.23 CYC 1 ETOT(AU) -7.043416251571E+03 DETOT 4.34E+01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 55.57 TCPU 51.55 DIIS TEST: 0.29954E+02 AT SCF CYCLE 1 - MIX 30 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 57.16 TCPU 53.14 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -7.2958530E-02 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -7.2977303E-02 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -6.0021034E-02 AU INDIRECT ENERGY BAND GAP: 0.3520 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 57.30 TCPU 53.28 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 3.9704605 3.9704605 3.9704605 3.9704605 3.9704605 3.9704605 3.9704605 5.9538318 5.9538318 5.9538318 5.9538318 5.9538318 5.9538318 5.9538318 5.9741124 5.9741124 5.9741124 5.9741124 5.9741124 5.9741124 5.9741124 6.0837771 6.0837771 6.0837771 6.0837771 6.0837771 6.0837771 6.0837771 0.9904029 0.9904029 0.9904029 0.9904029 0.9904029 0.9904029 0.9904029 0.9166056 0.9166056 0.9166056 0.9166056 0.9166056 0.9166056 0.9166056 0.9018894 0.9018894 0.9018894 0.9018894 0.9018894 0.9018894 0.9018894 6.1190822 6.1190822 6.1190822 6.1190822 6.1190822 6.1190822 6.1190822 7.5060892 7.5060892 7.5060892 7.5060892 7.5060892 7.5060892 7.5060892 7.4801156 7.4801156 7.4801156 7.4801156 7.4801156 7.4801156 7.4801156 6.7054372 6.7054372 6.7054372 6.7054372 6.7054372 6.7054372 6.7054372 6.1724430 6.1724430 6.1724430 6.1724430 6.1724430 6.1724430 6.1724430 6.1639119 6.1639119 6.1639119 6.1639119 6.1639119 6.1639119 6.1639119 6.1551678 6.1551678 6.1551678 6.1551678 6.1551678 6.1551678 6.1551678 8.1690506 8.1690506 8.1690506 8.1690506 8.1690506 8.1690506 8.1690506 0.9109499 0.9109499 0.9109499 0.9109499 0.9109499 0.9109499 0.9109499 0.8571135 0.8571135 0.8571135 0.8571135 0.8571135 0.8571135 0.8571135 0.9206344 0.9206344 0.9206344 0.9206344 0.9206344 0.9206344 0.9206344 0.8743912 0.8743912 0.8743912 0.8743912 0.8743912 0.8743912 0.8743912 0.8893134 0.8893134 0.8893134 0.8893134 0.8893134 0.8893134 0.8893134 0.8851522 0.8851522 0.8851522 0.8851522 0.8851522 0.8851522 0.8851522 0.8066715 0.8066715 0.8066715 0.8066715 0.8066715 0.8066715 0.8066715 7.6019747 7.6019747 7.6019747 7.6019747 7.6019747 7.6019747 7.6019747 6.4095916 6.4095916 6.4095916 6.4095916 6.4095916 6.4095916 6.4095916 8.1630057 8.1630057 8.1630057 8.1630057 8.1630057 8.1630057 8.1630057 8.8713766 8.8713766 8.8713766 8.8713766 8.8713766 8.8713766 8.8713766 6.4689324 6.4689324 6.4689324 6.4689324 6.4689324 6.4689324 6.4689324 5.9493610 5.9493610 5.9493610 5.9493610 5.9493610 5.9493610 5.9493610 7.1470410 7.1470410 7.1470410 7.1470410 7.1470410 7.1470410 7.1470410 8.2032856 8.2032856 8.2032856 8.2032856 8.2032856 8.2032856 8.2032856 0.7677798 0.7677798 0.7677798 0.7677798 0.7677798 0.7677798 0.7677798 0.8987597 0.8987597 0.8987597 0.8987597 0.8987597 0.8987597 0.8987597 0.8331096 0.8331096 0.8331096 0.8331096 0.8331096 0.8331096 0.8331096 0.8586763 0.8586763 0.8586763 0.8586763 0.8586763 0.8586763 0.8586763 0.7894099 0.7894099 0.7894099 0.7894099 0.7894099 0.7894099 0.7894099 0.8939701 0.8939701 0.8939701 0.8939701 0.8939701 0.8939701 0.8939701 0.7371226 0.7371226 0.7371226 0.7371226 0.7371226 0.7371226 0.7371226 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 57.32 TCPU 53.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 67.47 TCPU 63.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 68.17 TCPU 64.11 NUMERICALLY INTEGRATED DENSITY 1049.9934509799 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 70.61 TCPU 66.54 CYC 2 ETOT(AU) -6.983629422754E+03 DETOT 5.98E+01 tst 1.98E-01 PX 1.60E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 70.93 TCPU 66.87 DIIS TEST: 0.21417E+03 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 72.49 TCPU 68.42 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.4926519E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.4927266E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -5.8804060E-02 AU DIRECT ENERGY BAND GAP: 2.4616 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -5.8793270E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 72.63 TCPU 68.55 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0914293 8.0914293 8.0914293 8.0914293 8.0914293 8.0914293 8.0914293 6.3141351 6.3141351 6.3141351 6.3141351 6.3141351 6.3141351 6.3141351 5.9865288 5.9865288 5.9865288 5.9865288 5.9865288 5.9865288 5.9865288 8.5871145 8.5871145 8.5871145 8.5871145 8.5871145 8.5871145 8.5871145 0.8153994 0.8153994 0.8153994 0.8153994 0.8153994 0.8153994 0.8153994 0.8781683 0.8781683 0.8781683 0.8781683 0.8781683 0.8781683 0.8781683 0.8845607 0.8845607 0.8845607 0.8845607 0.8845607 0.8845607 0.8845607 5.8502809 5.8502809 5.8502809 5.8502809 5.8502809 5.8502809 5.8502809 8.1357433 8.1357433 8.1357433 8.1357433 8.1357433 8.1357433 8.1357433 7.0206732 7.0206732 7.0206732 7.0206732 7.0206732 7.0206732 7.0206732 6.0057079 6.0057079 6.0057079 6.0057079 6.0057079 6.0057079 6.0057079 6.0490786 6.0490786 6.0490786 6.0490786 6.0490786 6.0490786 6.0490786 6.0840210 6.0840210 6.0840210 6.0840210 6.0840210 6.0840210 6.0840210 5.9402874 5.9402874 5.9402874 5.9402874 5.9402874 5.9402874 5.9402874 8.2050277 8.2050277 8.2050277 8.2050277 8.2050277 8.2050277 8.2050277 0.8479189 0.8479189 0.8479189 0.8479189 0.8479189 0.8479189 0.8479189 0.8058677 0.8058677 0.8058677 0.8058677 0.8058677 0.8058677 0.8058677 0.9389093 0.9389093 0.9389093 0.9389093 0.9389093 0.9389093 0.9389093 0.9295253 0.9295253 0.9295253 0.9295253 0.9295253 0.9295253 0.9295253 0.9599236 0.9599236 0.9599236 0.9599236 0.9599236 0.9599236 0.9599236 0.9284313 0.9284313 0.9284313 0.9284313 0.9284313 0.9284313 0.9284313 0.7923439 0.7923439 0.7923439 0.7923439 0.7923439 0.7923439 0.7923439 6.9854430 6.9854430 6.9854430 6.9854430 6.9854430 6.9854430 6.9854430 5.8974140 5.8974140 5.8974140 5.8974140 5.8974140 5.8974140 5.8974140 5.9205608 5.9205608 5.9205608 5.9205608 5.9205608 5.9205608 5.9205608 7.3121844 7.3121844 7.3121844 7.3121844 7.3121844 7.3121844 7.3121844 6.1427322 6.1427322 6.1427322 6.1427322 6.1427322 6.1427322 6.1427322 5.9857894 5.9857894 5.9857894 5.9857894 5.9857894 5.9857894 5.9857894 6.1550581 6.1550581 6.1550581 6.1550581 6.1550581 6.1550581 6.1550581 8.2455751 8.2455751 8.2455751 8.2455751 8.2455751 8.2455751 8.2455751 0.8923401 0.8923401 0.8923401 0.8923401 0.8923401 0.8923401 0.8923401 0.9249786 0.9249786 0.9249786 0.9249786 0.9249786 0.9249786 0.9249786 0.9535906 0.9535906 0.9535906 0.9535906 0.9535906 0.9535906 0.9535906 0.9256005 0.9256005 0.9256005 0.9256005 0.9256005 0.9256005 0.9256005 0.8806374 0.8806374 0.8806374 0.8806374 0.8806374 0.8806374 0.8806374 0.9217270 0.9217270 0.9217270 0.9217270 0.9217270 0.9217270 0.9217270 0.8052924 0.8052924 0.8052924 0.8052924 0.8052924 0.8052924 0.8052924 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 72.65 TCPU 68.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 82.79 TCPU 78.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 83.48 TCPU 79.37 NUMERICALLY INTEGRATED DENSITY 1049.9922667249 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 85.93 TCPU 81.81 CYC 3 ETOT(AU) -7.043308397689E+03 DETOT -5.97E+01 tst 2.30E-01 PX 1.47E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 86.30 TCPU 82.18 DIIS TEST: 0.31790E+02 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 87.91 TCPU 83.78 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 2; EIG -1.4360728E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.4360989E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.1058326E-01 AU INDIRECT ENERGY BAND GAP: 0.8986 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.1058187E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 88.05 TCPU 83.92 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.1133877 6.1133877 6.1133877 6.1133877 6.1133877 6.1133877 6.1133877 6.2641259 6.2641259 6.2641259 6.2641259 6.2641259 6.2641259 6.2641259 5.6562154 5.6562154 5.6562154 5.6562154 5.6562154 5.6562154 5.6562154 8.3463013 8.3463013 8.3463013 8.3463013 8.3463013 8.3463013 8.3463013 0.8760657 0.8760657 0.8760657 0.8760657 0.8760657 0.8760657 0.8760657 0.8295552 0.8295552 0.8295552 0.8295552 0.8295552 0.8295552 0.8295552 0.8416020 0.8416020 0.8416020 0.8416020 0.8416020 0.8416020 0.8416020 5.6155389 5.6155389 5.6155389 5.6155389 5.6155389 5.6155389 5.6155389 8.3382958 8.3382958 8.3382958 8.3382958 8.3382958 8.3382958 8.3382958 7.3382199 7.3382199 7.3382199 7.3382199 7.3382199 7.3382199 7.3382199 6.0184829 6.0184829 6.0184829 6.0184829 6.0184829 6.0184829 6.0184829 6.0306593 6.0306593 6.0306593 6.0306593 6.0306593 6.0306593 6.0306593 6.2792817 6.2792817 6.2792817 6.2792817 6.2792817 6.2792817 6.2792817 6.2423167 6.2423167 6.2423167 6.2423167 6.2423167 6.2423167 6.2423167 8.3528574 8.3528574 8.3528574 8.3528574 8.3528574 8.3528574 8.3528574 0.8132327 0.8132327 0.8132327 0.8132327 0.8132327 0.8132327 0.8132327 0.8167044 0.8167044 0.8167044 0.8167044 0.8167044 0.8167044 0.8167044 0.8700665 0.8700665 0.8700665 0.8700665 0.8700665 0.8700665 0.8700665 0.8412336 0.8412336 0.8412336 0.8412336 0.8412336 0.8412336 0.8412336 0.8637496 0.8637496 0.8637496 0.8637496 0.8637496 0.8637496 0.8637496 0.8466743 0.8466743 0.8466743 0.8466743 0.8466743 0.8466743 0.8466743 0.7266591 0.7266591 0.7266591 0.7266591 0.7266591 0.7266591 0.7266591 7.3097253 7.3097253 7.3097253 7.3097253 7.3097253 7.3097253 7.3097253 6.1398650 6.1398650 6.1398650 6.1398650 6.1398650 6.1398650 6.1398650 6.2556856 6.2556856 6.2556856 6.2556856 6.2556856 6.2556856 6.2556856 8.7521391 8.7521391 8.7521391 8.7521391 8.7521391 8.7521391 8.7521391 6.3064607 6.3064607 6.3064607 6.3064607 6.3064607 6.3064607 6.3064607 5.9621372 5.9621372 5.9621372 5.9621372 5.9621372 5.9621372 5.9621372 6.2771626 6.2771626 6.2771626 6.2771626 6.2771626 6.2771626 6.2771626 8.4203247 8.4203247 8.4203247 8.4203247 8.4203247 8.4203247 8.4203247 0.7747980 0.7747980 0.7747980 0.7747980 0.7747980 0.7747980 0.7747980 0.8597922 0.8597922 0.8597922 0.8597922 0.8597922 0.8597922 0.8597922 0.8440677 0.8440677 0.8440677 0.8440677 0.8440677 0.8440677 0.8440677 0.8381328 0.8381328 0.8381328 0.8381328 0.8381328 0.8381328 0.8381328 0.7998854 0.7998854 0.7998854 0.7998854 0.7998854 0.7998854 0.7998854 0.8605571 0.8605571 0.8605571 0.8605571 0.8605571 0.8605571 0.8605571 0.6780407 0.6780407 0.6780407 0.6780407 0.6780407 0.6780407 0.6780407 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88.07 TCPU 83.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 98.23 TCPU 94.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 98.91 TCPU 94.75 NUMERICALLY INTEGRATED DENSITY 1049.9898209620 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 101.35 TCPU 97.18 CYC 4 ETOT(AU) -7.045021613744E+03 DETOT -1.71E+00 tst 9.59E-03 PX 3.06E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 101.71 TCPU 97.53 DIIS TEST: 0.15723E+02 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 103.00 TCPU 98.82 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.5422292E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.5422508E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.4354104E-01 AU INDIRECT ENERGY BAND GAP: 0.2907 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 103.13 TCPU 98.95 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.1772625 8.1772625 8.1772625 8.1772625 8.1772625 8.1772625 8.1772625 6.3287400 6.3287400 6.3287400 6.3287400 6.3287400 6.3287400 6.3287400 5.8061916 5.8061916 5.8061916 5.8061916 5.8061916 5.8061916 5.8061916 7.7367604 7.7367604 7.7367604 7.7367604 7.7367604 7.7367604 7.7367604 0.7705705 0.7705705 0.7705705 0.7705705 0.7705705 0.7705705 0.7705705 0.8806457 0.8806457 0.8806457 0.8806457 0.8806457 0.8806457 0.8806457 0.8773556 0.8773556 0.8773556 0.8773556 0.8773556 0.8773556 0.8773556 5.6745213 5.6745213 5.6745213 5.6745213 5.6745213 5.6745213 5.6745213 8.1086680 8.1086680 8.1086680 8.1086680 8.1086680 8.1086680 8.1086680 7.2821059 7.2821059 7.2821059 7.2821059 7.2821059 7.2821059 7.2821059 6.1539196 6.1539196 6.1539196 6.1539196 6.1539196 6.1539196 6.1539196 6.0331965 6.0331965 6.0331965 6.0331965 6.0331965 6.0331965 6.0331965 6.3262212 6.3262212 6.3262212 6.3262212 6.3262212 6.3262212 6.3262212 6.2498094 6.2498094 6.2498094 6.2498094 6.2498094 6.2498094 6.2498094 8.3692333 8.3692333 8.3692333 8.3692333 8.3692333 8.3692333 8.3692333 0.8178306 0.8178306 0.8178306 0.8178306 0.8178306 0.8178306 0.8178306 0.7672270 0.7672270 0.7672270 0.7672270 0.7672270 0.7672270 0.7672270 0.8464728 0.8464728 0.8464728 0.8464728 0.8464728 0.8464728 0.8464728 0.8356996 0.8356996 0.8356996 0.8356996 0.8356996 0.8356996 0.8356996 0.8841096 0.8841096 0.8841096 0.8841096 0.8841096 0.8841096 0.8841096 0.8470118 0.8470118 0.8470118 0.8470118 0.8470118 0.8470118 0.8470118 0.7248955 0.7248955 0.7248955 0.7248955 0.7248955 0.7248955 0.7248955 7.2829145 7.2829145 7.2829145 7.2829145 7.2829145 7.2829145 7.2829145 5.9934222 5.9934222 5.9934222 5.9934222 5.9934222 5.9934222 5.9934222 5.3983876 5.3983876 5.3983876 5.3983876 5.3983876 5.3983876 5.3983876 8.1005128 8.1005128 8.1005128 8.1005128 8.1005128 8.1005128 8.1005128 6.3891504 6.3891504 6.3891504 6.3891504 6.3891504 6.3891504 6.3891504 5.9986704 5.9986704 5.9986704 5.9986704 5.9986704 5.9986704 5.9986704 6.3499624 6.3499624 6.3499624 6.3499624 6.3499624 6.3499624 6.3499624 8.4254871 8.4254871 8.4254871 8.4254871 8.4254871 8.4254871 8.4254871 0.7879751 0.7879751 0.7879751 0.7879751 0.7879751 0.7879751 0.7879751 0.8313968 0.8313968 0.8313968 0.8313968 0.8313968 0.8313968 0.8313968 0.8242404 0.8242404 0.8242404 0.8242404 0.8242404 0.8242404 0.8242404 0.8295898 0.8295898 0.8295898 0.8295898 0.8295898 0.8295898 0.8295898 0.7942307 0.7942307 0.7942307 0.7942307 0.7942307 0.7942307 0.7942307 0.8332612 0.8332612 0.8332612 0.8332612 0.8332612 0.8332612 0.8332612 0.6623505 0.6623505 0.6623505 0.6623505 0.6623505 0.6623505 0.6623505 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 103.15 TCPU 98.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 113.44 TCPU 109.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 114.13 TCPU 109.82 NUMERICALLY INTEGRATED DENSITY 1049.9942939265 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 116.63 TCPU 112.31 CYC 5 ETOT(AU) -7.046950257335E+03 DETOT -1.93E+00 tst 1.69E-03 PX 2.55E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 117.01 TCPU 112.70 DIIS TEST: 0.10575E+02 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 118.55 TCPU 114.22 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7539093E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7539139E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.3462295E-01 AU INDIRECT ENERGY BAND GAP: 1.1094 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.3462223E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 118.68 TCPU 114.36 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.2746554 6.2746554 6.2746554 6.2746554 6.2746554 6.2746554 6.2746554 6.2925296 6.2925296 6.2925296 6.2925296 6.2925296 6.2925296 6.2925296 5.6491223 5.6491223 5.6491223 5.6491223 5.6491223 5.6491223 5.6491223 8.3642903 8.3642903 8.3642903 8.3642903 8.3642903 8.3642903 8.3642903 0.8067842 0.8067842 0.8067842 0.8067842 0.8067842 0.8067842 0.8067842 0.8023425 0.8023425 0.8023425 0.8023425 0.8023425 0.8023425 0.8023425 0.8094217 0.8094217 0.8094217 0.8094217 0.8094217 0.8094217 0.8094217 5.6155182 5.6155182 5.6155182 5.6155182 5.6155182 5.6155182 5.6155182 8.3160082 8.3160082 8.3160082 8.3160082 8.3160082 8.3160082 8.3160082 7.2016647 7.2016647 7.2016647 7.2016647 7.2016647 7.2016647 7.2016647 6.1368725 6.1368725 6.1368725 6.1368725 6.1368725 6.1368725 6.1368725 6.0257274 6.0257274 6.0257274 6.0257274 6.0257274 6.0257274 6.0257274 6.3340361 6.3340361 6.3340361 6.3340361 6.3340361 6.3340361 6.3340361 6.2080062 6.2080062 6.2080062 6.2080062 6.2080062 6.2080062 6.2080062 8.3763680 8.3763680 8.3763680 8.3763680 8.3763680 8.3763680 8.3763680 0.8227836 0.8227836 0.8227836 0.8227836 0.8227836 0.8227836 0.8227836 0.7734480 0.7734480 0.7734480 0.7734480 0.7734480 0.7734480 0.7734480 0.8490136 0.8490136 0.8490136 0.8490136 0.8490136 0.8490136 0.8490136 0.8349097 0.8349097 0.8349097 0.8349097 0.8349097 0.8349097 0.8349097 0.8606695 0.8606695 0.8606695 0.8606695 0.8606695 0.8606695 0.8606695 0.8400036 0.8400036 0.8400036 0.8400036 0.8400036 0.8400036 0.8400036 0.7236487 0.7236487 0.7236487 0.7236487 0.7236487 0.7236487 0.7236487 7.3175808 7.3175808 7.3175808 7.3175808 7.3175808 7.3175808 7.3175808 6.1202658 6.1202658 6.1202658 6.1202658 6.1202658 6.1202658 6.1202658 6.4981354 6.4981354 6.4981354 6.4981354 6.4981354 6.4981354 6.4981354 8.4178380 8.4178380 8.4178380 8.4178380 8.4178380 8.4178380 8.4178380 6.4108366 6.4108366 6.4108366 6.4108366 6.4108366 6.4108366 6.4108366 5.9911087 5.9911087 5.9911087 5.9911087 5.9911087 5.9911087 5.9911087 6.3716863 6.3716863 6.3716863 6.3716863 6.3716863 6.3716863 6.3716863 8.4222850 8.4222850 8.4222850 8.4222850 8.4222850 8.4222850 8.4222850 0.7781662 0.7781662 0.7781662 0.7781662 0.7781662 0.7781662 0.7781662 0.8269081 0.8269081 0.8269081 0.8269081 0.8269081 0.8269081 0.8269081 0.8177325 0.8177325 0.8177325 0.8177325 0.8177325 0.8177325 0.8177325 0.8242525 0.8242525 0.8242525 0.8242525 0.8242525 0.8242525 0.8242525 0.7949370 0.7949370 0.7949370 0.7949370 0.7949370 0.7949370 0.7949370 0.8293564 0.8293564 0.8293564 0.8293564 0.8293564 0.8293564 0.8293564 0.6610866 0.6610866 0.6610866 0.6610866 0.6610866 0.6610866 0.6610866 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 118.70 TCPU 114.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 128.85 TCPU 124.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 129.55 TCPU 125.19 NUMERICALLY INTEGRATED DENSITY 1049.9914585727 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 131.99 TCPU 127.62 CYC 6 ETOT(AU) -7.046215279979E+03 DETOT 7.35E-01 tst 2.48E-03 PX 3.33E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 132.39 TCPU 128.02 DIIS TEST: 0.89238E+01 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 133.84 TCPU 129.47 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 2; EIG -1.6182947E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.6183018E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5805221E-01 AU DIRECT ENERGY BAND GAP: 0.1028 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5805197E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 133.97 TCPU 129.60 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.3408453 6.3408453 6.3408453 6.3408453 6.3408453 6.3408453 6.3408453 6.3065640 6.3065640 6.3065640 6.3065640 6.3065640 6.3065640 6.3065640 5.6902558 5.6902558 5.6902558 5.6902558 5.6902558 5.6902558 5.6902558 8.3074350 8.3074350 8.3074350 8.3074350 8.3074350 8.3074350 8.3074350 0.7901457 0.7901457 0.7901457 0.7901457 0.7901457 0.7901457 0.7901457 0.7921091 0.7921091 0.7921091 0.7921091 0.7921091 0.7921091 0.7921091 0.8043109 0.8043109 0.8043109 0.8043109 0.8043109 0.8043109 0.8043109 5.6354848 5.6354848 5.6354848 5.6354848 5.6354848 5.6354848 5.6354848 8.3296955 8.3296955 8.3296955 8.3296955 8.3296955 8.3296955 8.3296955 7.2424365 7.2424365 7.2424365 7.2424365 7.2424365 7.2424365 7.2424365 6.0964142 6.0964142 6.0964142 6.0964142 6.0964142 6.0964142 6.0964142 6.0315150 6.0315150 6.0315150 6.0315150 6.0315150 6.0315150 6.0315150 6.3166541 6.3166541 6.3166541 6.3166541 6.3166541 6.3166541 6.3166541 6.1955148 6.1955148 6.1955148 6.1955148 6.1955148 6.1955148 6.1955148 8.3654183 8.3654183 8.3654183 8.3654183 8.3654183 8.3654183 8.3654183 0.8228268 0.8228268 0.8228268 0.8228268 0.8228268 0.8228268 0.8228268 0.7740960 0.7740960 0.7740960 0.7740960 0.7740960 0.7740960 0.7740960 0.8526687 0.8526687 0.8526687 0.8526687 0.8526687 0.8526687 0.8526687 0.8383934 0.8383934 0.8383934 0.8383934 0.8383934 0.8383934 0.8383934 0.8726654 0.8726654 0.8726654 0.8726654 0.8726654 0.8726654 0.8726654 0.8427918 0.8427918 0.8427918 0.8427918 0.8427918 0.8427918 0.8427918 0.7285947 0.7285947 0.7285947 0.7285947 0.7285947 0.7285947 0.7285947 7.2702935 7.2702935 7.2702935 7.2702935 7.2702935 7.2702935 7.2702935 6.0797482 6.0797482 6.0797482 6.0797482 6.0797482 6.0797482 6.0797482 6.3589836 6.3589836 6.3589836 6.3589836 6.3589836 6.3589836 6.3589836 8.5360630 8.5360630 8.5360630 8.5360630 8.5360630 8.5360630 8.5360630 6.3884939 6.3884939 6.3884939 6.3884939 6.3884939 6.3884939 6.3884939 5.9844432 5.9844432 5.9844432 5.9844432 5.9844432 5.9844432 5.9844432 6.3450446 6.3450446 6.3450446 6.3450446 6.3450446 6.3450446 6.3450446 8.4185373 8.4185373 8.4185373 8.4185373 8.4185373 8.4185373 8.4185373 0.7971668 0.7971668 0.7971668 0.7971668 0.7971668 0.7971668 0.7971668 0.8399764 0.8399764 0.8399764 0.8399764 0.8399764 0.8399764 0.8399764 0.8352364 0.8352364 0.8352364 0.8352364 0.8352364 0.8352364 0.8352364 0.8404487 0.8404487 0.8404487 0.8404487 0.8404487 0.8404487 0.8404487 0.8113377 0.8113377 0.8113377 0.8113377 0.8113377 0.8113377 0.8113377 0.8447839 0.8447839 0.8447839 0.8447839 0.8447839 0.8447839 0.8447839 0.6726067 0.6726067 0.6726067 0.6726067 0.6726067 0.6726067 0.6726067 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 134.00 TCPU 129.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 144.14 TCPU 139.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 144.83 TCPU 140.42 NUMERICALLY INTEGRATED DENSITY 1049.9905554453 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 147.34 TCPU 142.92 CYC 7 ETOT(AU) -7.046695632986E+03 DETOT -4.80E-01 tst 1.45E-04 PX 4.91E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 147.75 TCPU 143.33 DIIS TEST: 0.66884E+01 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 149.04 TCPU 144.61 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.8777740E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.8777791E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.3280664E-01 AU INDIRECT ENERGY BAND GAP: 1.4958 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.3280635E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 149.21 TCPU 144.78 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.1418332 8.1418332 8.1418332 8.1418332 8.1418332 8.1418332 8.1418332 6.3692254 6.3692254 6.3692254 6.3692254 6.3692254 6.3692254 6.3692254 5.6761460 5.6761460 5.6761460 5.6761460 5.6761460 5.6761460 5.6761460 8.3243751 8.3243751 8.3243751 8.3243751 8.3243751 8.3243751 8.3243751 0.7801550 0.7801550 0.7801550 0.7801550 0.7801550 0.7801550 0.7801550 0.8704736 0.8704736 0.8704736 0.8704736 0.8704736 0.8704736 0.8704736 0.8758126 0.8758126 0.8758126 0.8758126 0.8758126 0.8758126 0.8758126 5.5900931 5.5900931 5.5900931 5.5900931 5.5900931 5.5900931 5.5900931 8.2889680 8.2889680 8.2889680 8.2889680 8.2889680 8.2889680 8.2889680 7.2170247 7.2170247 7.2170247 7.2170247 7.2170247 7.2170247 7.2170247 6.0932499 6.0932499 6.0932499 6.0932499 6.0932499 6.0932499 6.0932499 6.0154162 6.0154162 6.0154162 6.0154162 6.0154162 6.0154162 6.0154162 6.3233850 6.3233850 6.3233850 6.3233850 6.3233850 6.3233850 6.3233850 6.2390129 6.2390129 6.2390129 6.2390129 6.2390129 6.2390129 6.2390129 8.3777272 8.3777272 8.3777272 8.3777272 8.3777272 8.3777272 8.3777272 0.8183396 0.8183396 0.8183396 0.8183396 0.8183396 0.8183396 0.8183396 0.7631748 0.7631748 0.7631748 0.7631748 0.7631748 0.7631748 0.7631748 0.8502568 0.8502568 0.8502568 0.8502568 0.8502568 0.8502568 0.8502568 0.8397539 0.8397539 0.8397539 0.8397539 0.8397539 0.8397539 0.8397539 0.8851043 0.8851043 0.8851043 0.8851043 0.8851043 0.8851043 0.8851043 0.8491003 0.8491003 0.8491003 0.8491003 0.8491003 0.8491003 0.8491003 0.7217057 0.7217057 0.7217057 0.7217057 0.7217057 0.7217057 0.7217057 7.2369630 7.2369630 7.2369630 7.2369630 7.2369630 7.2369630 7.2369630 5.9589298 5.9589298 5.9589298 5.9589298 5.9589298 5.9589298 5.9589298 5.1535480 5.1535480 5.1535480 5.1535480 5.1535480 5.1535480 5.1535480 8.0073981 8.0073981 8.0073981 8.0073981 8.0073981 8.0073981 8.0073981 6.3681553 6.3681553 6.3681553 6.3681553 6.3681553 6.3681553 6.3681553 5.9790383 5.9790383 5.9790383 5.9790383 5.9790383 5.9790383 5.9790383 6.3008661 6.3008661 6.3008661 6.3008661 6.3008661 6.3008661 6.3008661 8.4360882 8.4360882 8.4360882 8.4360882 8.4360882 8.4360882 8.4360882 0.8049281 0.8049281 0.8049281 0.8049281 0.8049281 0.8049281 0.8049281 0.8357494 0.8357494 0.8357494 0.8357494 0.8357494 0.8357494 0.8357494 0.8383362 0.8383362 0.8383362 0.8383362 0.8383362 0.8383362 0.8383362 0.8413148 0.8413148 0.8413148 0.8413148 0.8413148 0.8413148 0.8413148 0.8098158 0.8098158 0.8098158 0.8098158 0.8098158 0.8098158 0.8098158 0.8478347 0.8478347 0.8478347 0.8478347 0.8478347 0.8478347 0.8478347 0.6707006 0.6707006 0.6707006 0.6707006 0.6707006 0.6707006 0.6707006 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 149.23 TCPU 144.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 159.38 TCPU 154.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 160.07 TCPU 155.60 NUMERICALLY INTEGRATED DENSITY 1049.9953009794 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 162.50 TCPU 158.03 CYC 8 ETOT(AU) -7.047083657059E+03 DETOT -3.88E-01 tst 1.99E-03 PX 4.29E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 162.95 TCPU 158.48 DIIS TEST: 0.61363E+01 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 164.20 TCPU 159.71 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.8313866E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.8313949E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5277832E-01 AU DIRECT ENERGY BAND GAP: 0.8261 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5277831E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 164.33 TCPU 159.85 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.1389286 8.1389286 8.1389286 8.1389286 8.1389286 8.1389286 8.1389286 6.3665151 6.3665151 6.3665151 6.3665151 6.3665151 6.3665151 6.3665151 5.7116107 5.7116107 5.7116107 5.7116107 5.7116107 5.7116107 5.7116107 8.2891975 8.2891975 8.2891975 8.2891975 8.2891975 8.2891975 8.2891975 0.7783430 0.7783430 0.7783430 0.7783430 0.7783430 0.7783430 0.7783430 0.8672177 0.8672177 0.8672177 0.8672177 0.8672177 0.8672177 0.8672177 0.8742089 0.8742089 0.8742089 0.8742089 0.8742089 0.8742089 0.8742089 5.5834563 5.5834563 5.5834563 5.5834563 5.5834563 5.5834563 5.5834563 8.2986243 8.2986243 8.2986243 8.2986243 8.2986243 8.2986243 8.2986243 7.2166994 7.2166994 7.2166994 7.2166994 7.2166994 7.2166994 7.2166994 6.0823995 6.0823995 6.0823995 6.0823995 6.0823995 6.0823995 6.0823995 6.0081853 6.0081853 6.0081853 6.0081853 6.0081853 6.0081853 6.0081853 6.3261877 6.3261877 6.3261877 6.3261877 6.3261877 6.3261877 6.3261877 6.2380162 6.2380162 6.2380162 6.2380162 6.2380162 6.2380162 6.2380162 8.3843666 8.3843666 8.3843666 8.3843666 8.3843666 8.3843666 8.3843666 0.8180793 0.8180793 0.8180793 0.8180793 0.8180793 0.8180793 0.8180793 0.7704029 0.7704029 0.7704029 0.7704029 0.7704029 0.7704029 0.7704029 0.8515460 0.8515460 0.8515460 0.8515460 0.8515460 0.8515460 0.8515460 0.8384511 0.8384511 0.8384511 0.8384511 0.8384511 0.8384511 0.8384511 0.8813574 0.8813574 0.8813574 0.8813574 0.8813574 0.8813574 0.8813574 0.8475460 0.8475460 0.8475460 0.8475460 0.8475460 0.8475460 0.8475460 0.7200937 0.7200937 0.7200937 0.7200937 0.7200937 0.7200937 0.7200937 7.2061891 7.2061891 7.2061891 7.2061891 7.2061891 7.2061891 7.2061891 5.9684571 5.9684571 5.9684571 5.9684571 5.9684571 5.9684571 5.9684571 5.2417225 5.2417225 5.2417225 5.2417225 5.2417225 5.2417225 5.2417225 7.9821597 7.9821597 7.9821597 7.9821597 7.9821597 7.9821597 7.9821597 6.3694255 6.3694255 6.3694255 6.3694255 6.3694255 6.3694255 6.3694255 5.9773194 5.9773194 5.9773194 5.9773194 5.9773194 5.9773194 5.9773194 6.2915914 6.2915914 6.2915914 6.2915914 6.2915914 6.2915914 6.2915914 8.4370694 8.4370694 8.4370694 8.4370694 8.4370694 8.4370694 8.4370694 0.7982469 0.7982469 0.7982469 0.7982469 0.7982469 0.7982469 0.7982469 0.8352258 0.8352258 0.8352258 0.8352258 0.8352258 0.8352258 0.8352258 0.8369297 0.8369297 0.8369297 0.8369297 0.8369297 0.8369297 0.8369297 0.8391122 0.8391122 0.8391122 0.8391122 0.8391122 0.8391122 0.8391122 0.8062350 0.8062350 0.8062350 0.8062350 0.8062350 0.8062350 0.8062350 0.8490599 0.8490599 0.8490599 0.8490599 0.8490599 0.8490599 0.8490599 0.6698230 0.6698230 0.6698230 0.6698230 0.6698230 0.6698230 0.6698230 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 164.35 TCPU 159.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 174.50 TCPU 169.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 175.18 TCPU 170.66 NUMERICALLY INTEGRATED DENSITY 1049.9953189294 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 177.65 TCPU 173.13 CYC 9 ETOT(AU) -7.047264189503E+03 DETOT -1.81E-01 tst 4.17E-05 PX 2.16E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 178.11 TCPU 173.58 DIIS TEST: 0.55758E+01 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 179.70 TCPU 175.17 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7647273E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7647277E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5988538E-01 AU INDIRECT ENERGY BAND GAP: 0.4514 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5988536E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 179.84 TCPU 175.30 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.1191954 8.1191954 8.1191954 8.1191954 8.1191954 8.1191954 8.1191954 6.3602514 6.3602514 6.3602514 6.3602514 6.3602514 6.3602514 6.3602514 5.7007729 5.7007729 5.7007729 5.7007729 5.7007729 5.7007729 5.7007729 8.2961993 8.2961993 8.2961993 8.2961993 8.2961993 8.2961993 8.2961993 0.7836430 0.7836430 0.7836430 0.7836430 0.7836430 0.7836430 0.7836430 0.8694236 0.8694236 0.8694236 0.8694236 0.8694236 0.8694236 0.8694236 0.8755197 0.8755197 0.8755197 0.8755197 0.8755197 0.8755197 0.8755197 5.6043999 5.6043999 5.6043999 5.6043999 5.6043999 5.6043999 5.6043999 8.2673977 8.2673977 8.2673977 8.2673977 8.2673977 8.2673977 8.2673977 7.2113198 7.2113198 7.2113198 7.2113198 7.2113198 7.2113198 7.2113198 6.0921627 6.0921627 6.0921627 6.0921627 6.0921627 6.0921627 6.0921627 6.0135131 6.0135131 6.0135131 6.0135131 6.0135131 6.0135131 6.0135131 6.3214866 6.3214866 6.3214866 6.3214866 6.3214866 6.3214866 6.3214866 6.2362048 6.2362048 6.2362048 6.2362048 6.2362048 6.2362048 6.2362048 8.3776747 8.3776747 8.3776747 8.3776747 8.3776747 8.3776747 8.3776747 0.8196325 0.8196325 0.8196325 0.8196325 0.8196325 0.8196325 0.8196325 0.7733325 0.7733325 0.7733325 0.7733325 0.7733325 0.7733325 0.7733325 0.8524316 0.8524316 0.8524316 0.8524316 0.8524316 0.8524316 0.8524316 0.8386001 0.8386001 0.8386001 0.8386001 0.8386001 0.8386001 0.8386001 0.8797951 0.8797951 0.8797951 0.8797951 0.8797951 0.8797951 0.8797951 0.8456477 0.8456477 0.8456477 0.8456477 0.8456477 0.8456477 0.8456477 0.7215690 0.7215690 0.7215690 0.7215690 0.7215690 0.7215690 0.7215690 7.2265388 7.2265388 7.2265388 7.2265388 7.2265388 7.2265388 7.2265388 5.9713853 5.9713853 5.9713853 5.9713853 5.9713853 5.9713853 5.9713853 5.2367006 5.2367006 5.2367006 5.2367006 5.2367006 5.2367006 5.2367006 8.0070145 8.0070145 8.0070145 8.0070145 8.0070145 8.0070145 8.0070145 6.3693606 6.3693606 6.3693606 6.3693606 6.3693606 6.3693606 6.3693606 5.9800549 5.9800549 5.9800549 5.9800549 5.9800549 5.9800549 5.9800549 6.3003529 6.3003529 6.3003529 6.3003529 6.3003529 6.3003529 6.3003529 8.4323898 8.4323898 8.4323898 8.4323898 8.4323898 8.4323898 8.4323898 0.7949169 0.7949169 0.7949169 0.7949169 0.7949169 0.7949169 0.7949169 0.8346370 0.8346370 0.8346370 0.8346370 0.8346370 0.8346370 0.8346370 0.8342466 0.8342466 0.8342466 0.8342466 0.8342466 0.8342466 0.8342466 0.8368204 0.8368204 0.8368204 0.8368204 0.8368204 0.8368204 0.8368204 0.8014285 0.8014285 0.8014285 0.8014285 0.8014285 0.8014285 0.8014285 0.8449539 0.8449539 0.8449539 0.8449539 0.8449539 0.8449539 0.8449539 0.6690264 0.6690264 0.6690264 0.6690264 0.6690264 0.6690264 0.6690264 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 179.86 TCPU 175.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 190.01 TCPU 185.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 190.70 TCPU 186.13 NUMERICALLY INTEGRATED DENSITY 1049.9953362910 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 193.14 TCPU 188.55 CYC 10 ETOT(AU) -7.047407016787E+03 DETOT -1.43E-01 tst 8.99E-06 PX 7.28E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 193.61 TCPU 189.03 DIIS TEST: 0.50704E+01 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 194.76 TCPU 190.17 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.6729824E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.6729829E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.6408933E-01 AU INDIRECT ENERGY BAND GAP: 0.0873 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.6408929E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 194.90 TCPU 190.31 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0888056 8.0888056 8.0888056 8.0888056 8.0888056 8.0888056 8.0888056 6.3576105 6.3576105 6.3576105 6.3576105 6.3576105 6.3576105 6.3576105 5.7067543 5.7067543 5.7067543 5.7067543 5.7067543 5.7067543 5.7067543 8.2751079 8.2751079 8.2751079 8.2751079 8.2751079 8.2751079 8.2751079 0.7909551 0.7909551 0.7909551 0.7909551 0.7909551 0.7909551 0.7909551 0.8721868 0.8721868 0.8721868 0.8721868 0.8721868 0.8721868 0.8721868 0.8781519 0.8781519 0.8781519 0.8781519 0.8781519 0.8781519 0.8781519 5.5854715 5.5854715 5.5854715 5.5854715 5.5854715 5.5854715 5.5854715 8.2942641 8.2942641 8.2942641 8.2942641 8.2942641 8.2942641 8.2942641 7.2292232 7.2292232 7.2292232 7.2292232 7.2292232 7.2292232 7.2292232 6.0832936 6.0832936 6.0832936 6.0832936 6.0832936 6.0832936 6.0832936 6.0107907 6.0107907 6.0107907 6.0107907 6.0107907 6.0107907 6.0107907 6.3216858 6.3216858 6.3216858 6.3216858 6.3216858 6.3216858 6.3216858 6.2434416 6.2434416 6.2434416 6.2434416 6.2434416 6.2434416 6.2434416 8.3790697 8.3790697 8.3790697 8.3790697 8.3790697 8.3790697 8.3790697 0.8215900 0.8215900 0.8215900 0.8215900 0.8215900 0.8215900 0.8215900 0.7758170 0.7758170 0.7758170 0.7758170 0.7758170 0.7758170 0.7758170 0.8522884 0.8522884 0.8522884 0.8522884 0.8522884 0.8522884 0.8522884 0.8374158 0.8374158 0.8374158 0.8374158 0.8374158 0.8374158 0.8374158 0.8796790 0.8796790 0.8796790 0.8796790 0.8796790 0.8796790 0.8796790 0.8427034 0.8427034 0.8427034 0.8427034 0.8427034 0.8427034 0.8427034 0.7220105 0.7220105 0.7220105 0.7220105 0.7220105 0.7220105 0.7220105 7.2200161 7.2200161 7.2200161 7.2200161 7.2200161 7.2200161 7.2200161 5.9748146 5.9748146 5.9748146 5.9748146 5.9748146 5.9748146 5.9748146 5.2707956 5.2707956 5.2707956 5.2707956 5.2707956 5.2707956 5.2707956 7.9932705 7.9932705 7.9932705 7.9932705 7.9932705 7.9932705 7.9932705 6.3682716 6.3682716 6.3682716 6.3682716 6.3682716 6.3682716 6.3682716 5.9786595 5.9786595 5.9786595 5.9786595 5.9786595 5.9786595 5.9786595 6.2987323 6.2987323 6.2987323 6.2987323 6.2987323 6.2987323 6.2987323 8.4335111 8.4335111 8.4335111 8.4335111 8.4335111 8.4335111 8.4335111 0.7933740 0.7933740 0.7933740 0.7933740 0.7933740 0.7933740 0.7933740 0.8350794 0.8350794 0.8350794 0.8350794 0.8350794 0.8350794 0.8350794 0.8337455 0.8337455 0.8337455 0.8337455 0.8337455 0.8337455 0.8337455 0.8369209 0.8369209 0.8369209 0.8369209 0.8369209 0.8369209 0.8369209 0.8011433 0.8011433 0.8011433 0.8011433 0.8011433 0.8011433 0.8011433 0.8451688 0.8451688 0.8451688 0.8451688 0.8451688 0.8451688 0.8451688 0.6681806 0.6681806 0.6681806 0.6681806 0.6681806 0.6681806 0.6681806 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 194.92 TCPU 190.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 205.07 TCPU 200.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 205.76 TCPU 201.13 NUMERICALLY INTEGRATED DENSITY 1049.9952682636 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 208.26 TCPU 203.62 CYC 11 ETOT(AU) -7.047549149680E+03 DETOT -1.42E-01 tst 9.78E-06 PX 1.08E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 208.72 TCPU 204.09 DIIS TEST: 0.45388E+01 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 210.19 TCPU 205.55 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.6923635E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.6408829E-01 AU INDIRECT ENERGY BAND GAP: 0.1401 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.6408829E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 210.32 TCPU 205.68 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.4062123 6.4062123 6.4062123 6.4062123 6.4062123 6.4062123 6.4062123 6.3038528 6.3038528 6.3038528 6.3038528 6.3038528 6.3038528 6.3038528 5.6955130 5.6955130 5.6955130 5.6955130 5.6955130 5.6955130 5.6955130 8.2805255 8.2805255 8.2805255 8.2805255 8.2805255 8.2805255 8.2805255 0.7833776 0.7833776 0.7833776 0.7833776 0.7833776 0.7833776 0.7833776 0.7879944 0.7879944 0.7879944 0.7879944 0.7879944 0.7879944 0.7879944 0.8073356 0.8073356 0.8073356 0.8073356 0.8073356 0.8073356 0.8073356 5.6150843 5.6150843 5.6150843 5.6150843 5.6150843 5.6150843 5.6150843 8.3270232 8.3270232 8.3270232 8.3270232 8.3270232 8.3270232 8.3270232 7.2183636 7.2183636 7.2183636 7.2183636 7.2183636 7.2183636 7.2183636 6.0833107 6.0833107 6.0833107 6.0833107 6.0833107 6.0833107 6.0833107 6.0230350 6.0230350 6.0230350 6.0230350 6.0230350 6.0230350 6.0230350 6.3213216 6.3213216 6.3213216 6.3213216 6.3213216 6.3213216 6.3213216 6.1910658 6.1910658 6.1910658 6.1910658 6.1910658 6.1910658 6.1910658 8.3809693 8.3809693 8.3809693 8.3809693 8.3809693 8.3809693 8.3809693 0.8227409 0.8227409 0.8227409 0.8227409 0.8227409 0.8227409 0.8227409 0.7782472 0.7782472 0.7782472 0.7782472 0.7782472 0.7782472 0.7782472 0.8524900 0.8524900 0.8524900 0.8524900 0.8524900 0.8524900 0.8524900 0.8361940 0.8361940 0.8361940 0.8361940 0.8361940 0.8361940 0.8361940 0.8702912 0.8702912 0.8702912 0.8702912 0.8702912 0.8702912 0.8702912 0.8419680 0.8419680 0.8419680 0.8419680 0.8419680 0.8419680 0.8419680 0.7223123 0.7223123 0.7223123 0.7223123 0.7223123 0.7223123 0.7223123 7.2932202 7.2932202 7.2932202 7.2932202 7.2932202 7.2932202 7.2932202 6.1078421 6.1078421 6.1078421 6.1078421 6.1078421 6.1078421 6.1078421 6.3971446 6.3971446 6.3971446 6.3971446 6.3971446 6.3971446 6.3971446 8.5116366 8.5116366 8.5116366 8.5116366 8.5116366 8.5116366 8.5116366 6.3872366 6.3872366 6.3872366 6.3872366 6.3872366 6.3872366 6.3872366 5.9777756 5.9777756 5.9777756 5.9777756 5.9777756 5.9777756 5.9777756 6.3237414 6.3237414 6.3237414 6.3237414 6.3237414 6.3237414 6.3237414 8.4333265 8.4333265 8.4333265 8.4333265 8.4333265 8.4333265 8.4333265 0.7905188 0.7905188 0.7905188 0.7905188 0.7905188 0.7905188 0.7905188 0.8372171 0.8372171 0.8372171 0.8372171 0.8372171 0.8372171 0.8372171 0.8334309 0.8334309 0.8334309 0.8334309 0.8334309 0.8334309 0.8334309 0.8367460 0.8367460 0.8367460 0.8367460 0.8367460 0.8367460 0.8367460 0.8084210 0.8084210 0.8084210 0.8084210 0.8084210 0.8084210 0.8084210 0.8447261 0.8447261 0.8447261 0.8447261 0.8447261 0.8447261 0.8447261 0.6677883 0.6677883 0.6677883 0.6677883 0.6677883 0.6677883 0.6677883 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 210.35 TCPU 205.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 220.49 TCPU 215.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 221.18 TCPU 216.49 NUMERICALLY INTEGRATED DENSITY 1049.9908486972 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 223.67 TCPU 218.98 CYC 12 ETOT(AU) -7.046828569398E+03 DETOT 7.21E-01 tst 2.17E-05 PX 3.96E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 224.35 TCPU 219.66 DIIS TEST: 0.62466E+01 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 225.73 TCPU 221.03 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.6731751E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.6514101E-01 AU DIRECT ENERGY BAND GAP: 0.0592 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 225.87 TCPU 221.16 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.4253808 6.4253808 6.4253808 6.4253808 6.4253808 6.4253808 6.4253808 6.3059867 6.3059867 6.3059867 6.3059867 6.3059867 6.3059867 6.3059867 5.6964430 5.6964430 5.6964430 5.6964430 5.6964430 5.6964430 5.6964430 8.2776588 8.2776588 8.2776588 8.2776588 8.2776588 8.2776588 8.2776588 0.7824355 0.7824355 0.7824355 0.7824355 0.7824355 0.7824355 0.7824355 0.7880560 0.7880560 0.7880560 0.7880560 0.7880560 0.7880560 0.7880560 0.8077184 0.8077184 0.8077184 0.8077184 0.8077184 0.8077184 0.8077184 5.6225337 5.6225337 5.6225337 5.6225337 5.6225337 5.6225337 5.6225337 8.3229036 8.3229036 8.3229036 8.3229036 8.3229036 8.3229036 8.3229036 7.2175121 7.2175121 7.2175121 7.2175121 7.2175121 7.2175121 7.2175121 6.0901982 6.0901982 6.0901982 6.0901982 6.0901982 6.0901982 6.0901982 6.0247514 6.0247514 6.0247514 6.0247514 6.0247514 6.0247514 6.0247514 6.3237774 6.3237774 6.3237774 6.3237774 6.3237774 6.3237774 6.3237774 6.1852522 6.1852522 6.1852522 6.1852522 6.1852522 6.1852522 6.1852522 8.3793029 8.3793029 8.3793029 8.3793029 8.3793029 8.3793029 8.3793029 0.8206339 0.8206339 0.8206339 0.8206339 0.8206339 0.8206339 0.8206339 0.7759105 0.7759105 0.7759105 0.7759105 0.7759105 0.7759105 0.7759105 0.8508464 0.8508464 0.8508464 0.8508464 0.8508464 0.8508464 0.8508464 0.8348777 0.8348777 0.8348777 0.8348777 0.8348777 0.8348777 0.8348777 0.8722541 0.8722541 0.8722541 0.8722541 0.8722541 0.8722541 0.8722541 0.8405876 0.8405876 0.8405876 0.8405876 0.8405876 0.8405876 0.8405876 0.7223165 0.7223165 0.7223165 0.7223165 0.7223165 0.7223165 0.7223165 7.2814777 7.2814777 7.2814777 7.2814777 7.2814777 7.2814777 7.2814777 6.0999335 6.0999335 6.0999335 6.0999335 6.0999335 6.0999335 6.0999335 6.3873290 6.3873290 6.3873290 6.3873290 6.3873290 6.3873290 6.3873290 8.5121698 8.5121698 8.5121698 8.5121698 8.5121698 8.5121698 8.5121698 6.3905200 6.3905200 6.3905200 6.3905200 6.3905200 6.3905200 6.3905200 5.9802664 5.9802664 5.9802664 5.9802664 5.9802664 5.9802664 5.9802664 6.3309472 6.3309472 6.3309472 6.3309472 6.3309472 6.3309472 6.3309472 8.4305612 8.4305612 8.4305612 8.4305612 8.4305612 8.4305612 8.4305612 0.7919766 0.7919766 0.7919766 0.7919766 0.7919766 0.7919766 0.7919766 0.8370686 0.8370686 0.8370686 0.8370686 0.8370686 0.8370686 0.8370686 0.8329571 0.8329571 0.8329571 0.8329571 0.8329571 0.8329571 0.8329571 0.8367870 0.8367870 0.8367870 0.8367870 0.8367870 0.8367870 0.8367870 0.8082467 0.8082467 0.8082467 0.8082467 0.8082467 0.8082467 0.8082467 0.8440542 0.8440542 0.8440542 0.8440542 0.8440542 0.8440542 0.8440542 0.6683677 0.6683677 0.6683677 0.6683677 0.6683677 0.6683677 0.6683677 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 225.89 TCPU 221.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 236.03 TCPU 231.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 236.73 TCPU 231.99 NUMERICALLY INTEGRATED DENSITY 1049.9908066978 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 239.17 TCPU 234.42 CYC 13 ETOT(AU) -7.046930768979E+03 DETOT -1.02E-01 tst 4.05E-06 PX 1.30E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 239.70 TCPU 234.95 DIIS TEST: 0.60892E+01 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 240.85 TCPU 236.09 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7397269E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5952068E-01 AU INDIRECT ENERGY BAND GAP: 0.3933 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5952067E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 240.99 TCPU 236.23 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.3857119 6.3857119 6.3857119 6.3857119 6.3857119 6.3857119 6.3857119 6.3010427 6.3010427 6.3010427 6.3010427 6.3010427 6.3010427 6.3010427 5.6985152 5.6985152 5.6985152 5.6985152 5.6985152 5.6985152 5.6985152 8.2907335 8.2907335 8.2907335 8.2907335 8.2907335 8.2907335 8.2907335 0.7846795 0.7846795 0.7846795 0.7846795 0.7846795 0.7846795 0.7846795 0.7884402 0.7884402 0.7884402 0.7884402 0.7884402 0.7884402 0.7884402 0.8067638 0.8067638 0.8067638 0.8067638 0.8067638 0.8067638 0.8067638 5.6240895 5.6240895 5.6240895 5.6240895 5.6240895 5.6240895 5.6240895 8.3148685 8.3148685 8.3148685 8.3148685 8.3148685 8.3148685 8.3148685 7.2130842 7.2130842 7.2130842 7.2130842 7.2130842 7.2130842 7.2130842 6.0841128 6.0841128 6.0841128 6.0841128 6.0841128 6.0841128 6.0841128 6.0225462 6.0225462 6.0225462 6.0225462 6.0225462 6.0225462 6.0225462 6.3221363 6.3221363 6.3221363 6.3221363 6.3221363 6.3221363 6.3221363 6.1969552 6.1969552 6.1969552 6.1969552 6.1969552 6.1969552 6.1969552 8.3809823 8.3809823 8.3809823 8.3809823 8.3809823 8.3809823 8.3809823 0.8235485 0.8235485 0.8235485 0.8235485 0.8235485 0.8235485 0.8235485 0.7796283 0.7796283 0.7796283 0.7796283 0.7796283 0.7796283 0.7796283 0.8528633 0.8528633 0.8528633 0.8528633 0.8528633 0.8528633 0.8528633 0.8363253 0.8363253 0.8363253 0.8363253 0.8363253 0.8363253 0.8363253 0.8692205 0.8692205 0.8692205 0.8692205 0.8692205 0.8692205 0.8692205 0.8417106 0.8417106 0.8417106 0.8417106 0.8417106 0.8417106 0.8417106 0.7222684 0.7222684 0.7222684 0.7222684 0.7222684 0.7222684 0.7222684 7.2970384 7.2970384 7.2970384 7.2970384 7.2970384 7.2970384 7.2970384 6.1101986 6.1101986 6.1101986 6.1101986 6.1101986 6.1101986 6.1101986 6.4010842 6.4010842 6.4010842 6.4010842 6.4010842 6.4010842 6.4010842 8.5174735 8.5174735 8.5174735 8.5174735 8.5174735 8.5174735 8.5174735 6.3865933 6.3865933 6.3865933 6.3865933 6.3865933 6.3865933 6.3865933 5.9776432 5.9776432 5.9776432 5.9776432 5.9776432 5.9776432 5.9776432 6.3237337 6.3237337 6.3237337 6.3237337 6.3237337 6.3237337 6.3237337 8.4322398 8.4322398 8.4322398 8.4322398 8.4322398 8.4322398 8.4322398 0.7884694 0.7884694 0.7884694 0.7884694 0.7884694 0.7884694 0.7884694 0.8371780 0.8371780 0.8371780 0.8371780 0.8371780 0.8371780 0.8371780 0.8324523 0.8324523 0.8324523 0.8324523 0.8324523 0.8324523 0.8324523 0.8360710 0.8360710 0.8360710 0.8360710 0.8360710 0.8360710 0.8360710 0.8073779 0.8073779 0.8073779 0.8073779 0.8073779 0.8073779 0.8073779 0.8446667 0.8446667 0.8446667 0.8446667 0.8446667 0.8446667 0.8446667 0.6675533 0.6675533 0.6675533 0.6675533 0.6675533 0.6675533 0.6675533 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 241.00 TCPU 236.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 251.16 TCPU 246.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 251.84 TCPU 247.05 NUMERICALLY INTEGRATED DENSITY 1049.9909546559 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 254.34 TCPU 249.54 CYC 14 ETOT(AU) -7.046727813240E+03 DETOT 2.03E-01 tst 4.21E-05 PX 1.70E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 254.98 TCPU 250.18 DIIS TEST: 0.66050E+01 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 256.75 TCPU 251.94 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7454058E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5887482E-01 AU DIRECT ENERGY BAND GAP: 0.4263 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 256.88 TCPU 252.07 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.3838366 6.3838366 6.3838366 6.3838366 6.3838366 6.3838366 6.3838366 6.3011454 6.3011454 6.3011454 6.3011454 6.3011454 6.3011454 6.3011454 5.6973386 5.6973386 5.6973386 5.6973386 5.6973386 5.6973386 5.6973386 8.2913421 8.2913421 8.2913421 8.2913421 8.2913421 8.2913421 8.2913421 0.7850774 0.7850774 0.7850774 0.7850774 0.7850774 0.7850774 0.7850774 0.7885836 0.7885836 0.7885836 0.7885836 0.7885836 0.7885836 0.7885836 0.8067684 0.8067684 0.8067684 0.8067684 0.8067684 0.8067684 0.8067684 5.6227878 5.6227878 5.6227878 5.6227878 5.6227878 5.6227878 5.6227878 8.3161253 8.3161253 8.3161253 8.3161253 8.3161253 8.3161253 8.3161253 7.2137939 7.2137939 7.2137939 7.2137939 7.2137939 7.2137939 7.2137939 6.0843913 6.0843913 6.0843913 6.0843913 6.0843913 6.0843913 6.0843913 6.0225814 6.0225814 6.0225814 6.0225814 6.0225814 6.0225814 6.0225814 6.3216831 6.3216831 6.3216831 6.3216831 6.3216831 6.3216831 6.3216831 6.1961587 6.1961587 6.1961587 6.1961587 6.1961587 6.1961587 6.1961587 8.3804467 8.3804467 8.3804467 8.3804467 8.3804467 8.3804467 8.3804467 0.8235708 0.8235708 0.8235708 0.8235708 0.8235708 0.8235708 0.8235708 0.7800210 0.7800210 0.7800210 0.7800210 0.7800210 0.7800210 0.7800210 0.8531833 0.8531833 0.8531833 0.8531833 0.8531833 0.8531833 0.8531833 0.8364862 0.8364862 0.8364862 0.8364862 0.8364862 0.8364862 0.8364862 0.8693408 0.8693408 0.8693408 0.8693408 0.8693408 0.8693408 0.8693408 0.8418393 0.8418393 0.8418393 0.8418393 0.8418393 0.8418393 0.8418393 0.7225284 0.7225284 0.7225284 0.7225284 0.7225284 0.7225284 0.7225284 7.2975487 7.2975487 7.2975487 7.2975487 7.2975487 7.2975487 7.2975487 6.1105992 6.1105992 6.1105992 6.1105992 6.1105992 6.1105992 6.1105992 6.4018947 6.4018947 6.4018947 6.4018947 6.4018947 6.4018947 6.4018947 8.5177043 8.5177043 8.5177043 8.5177043 8.5177043 8.5177043 8.5177043 6.3865405 6.3865405 6.3865405 6.3865405 6.3865405 6.3865405 6.3865405 5.9779465 5.9779465 5.9779465 5.9779465 5.9779465 5.9779465 5.9779465 6.3236220 6.3236220 6.3236220 6.3236220 6.3236220 6.3236220 6.3236220 8.4319651 8.4319651 8.4319651 8.4319651 8.4319651 8.4319651 8.4319651 0.7883546 0.7883546 0.7883546 0.7883546 0.7883546 0.7883546 0.7883546 0.8371406 0.8371406 0.8371406 0.8371406 0.8371406 0.8371406 0.8371406 0.8324267 0.8324267 0.8324267 0.8324267 0.8324267 0.8324267 0.8324267 0.8359449 0.8359449 0.8359449 0.8359449 0.8359449 0.8359449 0.8359449 0.8071346 0.8071346 0.8071346 0.8071346 0.8071346 0.8071346 0.8071346 0.8445741 0.8445741 0.8445741 0.8445741 0.8445741 0.8445741 0.8445741 0.6675735 0.6675735 0.6675735 0.6675735 0.6675735 0.6675735 0.6675735 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 256.91 TCPU 252.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 267.05 TCPU 262.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 267.73 TCPU 262.89 NUMERICALLY INTEGRATED DENSITY 1049.9909659808 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 270.23 TCPU 265.37 CYC 15 ETOT(AU) -7.046714917541E+03 DETOT 1.29E-02 tst 2.54E-08 PX 8.86E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 270.80 TCPU 265.94 DIIS TEST: 0.66609E+01 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 15 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 272.07 TCPU 267.21 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7525005E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5792781E-01 AU INDIRECT ENERGY BAND GAP: 0.4714 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5792781E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 272.21 TCPU 267.34 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.3783888 6.3783888 6.3783888 6.3783888 6.3783888 6.3783888 6.3783888 6.3009895 6.3009895 6.3009895 6.3009895 6.3009895 6.3009895 6.3009895 5.6975173 5.6975173 5.6975173 5.6975173 5.6975173 5.6975173 5.6975173 8.2924975 8.2924975 8.2924975 8.2924975 8.2924975 8.2924975 8.2924975 0.7857167 0.7857167 0.7857167 0.7857167 0.7857167 0.7857167 0.7857167 0.7888063 0.7888063 0.7888063 0.7888063 0.7888063 0.7888063 0.7888063 0.8066514 0.8066514 0.8066514 0.8066514 0.8066514 0.8066514 0.8066514 5.6231233 5.6231233 5.6231233 5.6231233 5.6231233 5.6231233 5.6231233 8.3152563 8.3152563 8.3152563 8.3152563 8.3152563 8.3152563 8.3152563 7.2139566 7.2139566 7.2139566 7.2139566 7.2139566 7.2139566 7.2139566 6.0842042 6.0842042 6.0842042 6.0842042 6.0842042 6.0842042 6.0842042 6.0223084 6.0223084 6.0223084 6.0223084 6.0223084 6.0223084 6.0223084 6.3218677 6.3218677 6.3218677 6.3218677 6.3218677 6.3218677 6.3218677 6.1985915 6.1985915 6.1985915 6.1985915 6.1985915 6.1985915 6.1985915 8.3808056 8.3808056 8.3808056 8.3808056 8.3808056 8.3808056 8.3808056 0.8236928 0.8236928 0.8236928 0.8236928 0.8236928 0.8236928 0.8236928 0.7803401 0.7803401 0.7803401 0.7803401 0.7803401 0.7803401 0.7803401 0.8532097 0.8532097 0.8532097 0.8532097 0.8532097 0.8532097 0.8532097 0.8364805 0.8364805 0.8364805 0.8364805 0.8364805 0.8364805 0.8364805 0.8688145 0.8688145 0.8688145 0.8688145 0.8688145 0.8688145 0.8688145 0.8416688 0.8416688 0.8416688 0.8416688 0.8416688 0.8416688 0.8416688 0.7224705 0.7224705 0.7224705 0.7224705 0.7224705 0.7224705 0.7224705 7.2980317 7.2980317 7.2980317 7.2980317 7.2980317 7.2980317 7.2980317 6.1112167 6.1112167 6.1112167 6.1112167 6.1112167 6.1112167 6.1112167 6.4032822 6.4032822 6.4032822 6.4032822 6.4032822 6.4032822 6.4032822 8.5179739 8.5179739 8.5179739 8.5179739 8.5179739 8.5179739 8.5179739 6.3864711 6.3864711 6.3864711 6.3864711 6.3864711 6.3864711 6.3864711 5.9778642 5.9778642 5.9778642 5.9778642 5.9778642 5.9778642 5.9778642 6.3236633 6.3236633 6.3236633 6.3236633 6.3236633 6.3236633 6.3236633 8.4319855 8.4319855 8.4319855 8.4319855 8.4319855 8.4319855 8.4319855 0.7880450 0.7880450 0.7880450 0.7880450 0.7880450 0.7880450 0.7880450 0.8371487 0.8371487 0.8371487 0.8371487 0.8371487 0.8371487 0.8371487 0.8322748 0.8322748 0.8322748 0.8322748 0.8322748 0.8322748 0.8322748 0.8358133 0.8358133 0.8358133 0.8358133 0.8358133 0.8358133 0.8358133 0.8068919 0.8068919 0.8068919 0.8068919 0.8068919 0.8068919 0.8068919 0.8445027 0.8445027 0.8445027 0.8445027 0.8445027 0.8445027 0.8445027 0.6674769 0.6674769 0.6674769 0.6674769 0.6674769 0.6674769 0.6674769 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 272.23 TCPU 267.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 282.38 TCPU 277.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 283.07 TCPU 278.17 NUMERICALLY INTEGRATED DENSITY 1049.9909795901 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 285.50 TCPU 280.59 CYC 16 ETOT(AU) -7.046691855060E+03 DETOT 2.31E-02 tst 4.84E-07 PX 1.31E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 286.16 TCPU 281.25 DIIS TEST: 0.67389E+01 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 16 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 287.43 TCPU 282.51 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7501181E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5895071E-01 AU DIRECT ENERGY BAND GAP: 0.4370 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 287.57 TCPU 282.65 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.3852886 6.3852886 6.3852886 6.3852886 6.3852886 6.3852886 6.3852886 6.3008018 6.3008018 6.3008018 6.3008018 6.3008018 6.3008018 6.3008018 5.6960726 5.6960726 5.6960726 5.6960726 5.6960726 5.6960726 5.6960726 8.2926613 8.2926613 8.2926613 8.2926613 8.2926613 8.2926613 8.2926613 0.7849611 0.7849611 0.7849611 0.7849611 0.7849611 0.7849611 0.7849611 0.7885289 0.7885289 0.7885289 0.7885289 0.7885289 0.7885289 0.7885289 0.8068931 0.8068931 0.8068931 0.8068931 0.8068931 0.8068931 0.8068931 5.6222798 5.6222798 5.6222798 5.6222798 5.6222798 5.6222798 5.6222798 8.3165682 8.3165682 8.3165682 8.3165682 8.3165682 8.3165682 8.3165682 7.2122239 7.2122239 7.2122239 7.2122239 7.2122239 7.2122239 7.2122239 6.0859096 6.0859096 6.0859096 6.0859096 6.0859096 6.0859096 6.0859096 6.0230214 6.0230214 6.0230214 6.0230214 6.0230214 6.0230214 6.0230214 6.3214740 6.3214740 6.3214740 6.3214740 6.3214740 6.3214740 6.3214740 6.1933601 6.1933601 6.1933601 6.1933601 6.1933601 6.1933601 6.1933601 8.3799551 8.3799551 8.3799551 8.3799551 8.3799551 8.3799551 8.3799551 0.8235080 0.8235080 0.8235080 0.8235080 0.8235080 0.8235080 0.8235080 0.7802273 0.7802273 0.7802273 0.7802273 0.7802273 0.7802273 0.7802273 0.8534167 0.8534167 0.8534167 0.8534167 0.8534167 0.8534167 0.8534167 0.8366155 0.8366155 0.8366155 0.8366155 0.8366155 0.8366155 0.8366155 0.8694185 0.8694185 0.8694185 0.8694185 0.8694185 0.8694185 0.8694185 0.8423233 0.8423233 0.8423233 0.8423233 0.8423233 0.8423233 0.8423233 0.7226845 0.7226845 0.7226845 0.7226845 0.7226845 0.7226845 0.7226845 7.2972355 7.2972355 7.2972355 7.2972355 7.2972355 7.2972355 7.2972355 6.1105838 6.1105838 6.1105838 6.1105838 6.1105838 6.1105838 6.1105838 6.4024240 6.4024240 6.4024240 6.4024240 6.4024240 6.4024240 6.4024240 8.5186355 8.5186355 8.5186355 8.5186355 8.5186355 8.5186355 8.5186355 6.3869039 6.3869039 6.3869039 6.3869039 6.3869039 6.3869039 6.3869039 5.9781600 5.9781600 5.9781600 5.9781600 5.9781600 5.9781600 5.9781600 6.3244186 6.3244186 6.3244186 6.3244186 6.3244186 6.3244186 6.3244186 8.4316798 8.4316798 8.4316798 8.4316798 8.4316798 8.4316798 8.4316798 0.7880385 0.7880385 0.7880385 0.7880385 0.7880385 0.7880385 0.7880385 0.8370920 0.8370920 0.8370920 0.8370920 0.8370920 0.8370920 0.8370920 0.8321474 0.8321474 0.8321474 0.8321474 0.8321474 0.8321474 0.8321474 0.8357333 0.8357333 0.8357333 0.8357333 0.8357333 0.8357333 0.8357333 0.8068140 0.8068140 0.8068140 0.8068140 0.8068140 0.8068140 0.8068140 0.8444035 0.8444035 0.8444035 0.8444035 0.8444035 0.8444035 0.8444035 0.6675367 0.6675367 0.6675367 0.6675367 0.6675367 0.6675367 0.6675367 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 287.58 TCPU 282.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 297.73 TCPU 292.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 298.35 TCPU 293.40 NUMERICALLY INTEGRATED DENSITY 1049.9909782351 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 300.86 TCPU 295.90 CYC 17 ETOT(AU) -7.046712737037E+03 DETOT -2.09E-02 tst 5.36E-07 PX 1.39E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 301.46 TCPU 296.50 DIIS TEST: 0.66636E+01 AT SCF CYCLE 17 - DIIS ACTIVE - HISTORY: 17 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 302.72 TCPU 297.74 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7560502E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7560502E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5706886E-01 AU INDIRECT ENERGY BAND GAP: 0.5044 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5706886E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 302.85 TCPU 297.88 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.3675451 6.3675451 6.3675451 6.3675451 6.3675451 6.3675451 6.3675451 6.3024683 6.3024683 6.3024683 6.3024683 6.3024683 6.3024683 6.3024683 5.7001338 5.7001338 5.7001338 5.7001338 5.7001338 5.7001338 5.7001338 8.2934957 8.2934957 8.2934957 8.2934957 8.2934957 8.2934957 8.2934957 0.7859694 0.7859694 0.7859694 0.7859694 0.7859694 0.7859694 0.7859694 0.7881293 0.7881293 0.7881293 0.7881293 0.7881293 0.7881293 0.7881293 0.8050889 0.8050889 0.8050889 0.8050889 0.8050889 0.8050889 0.8050889 5.6286156 5.6286156 5.6286156 5.6286156 5.6286156 5.6286156 5.6286156 8.3106037 8.3106037 8.3106037 8.3106037 8.3106037 8.3106037 8.3106037 7.2198632 7.2198632 7.2198632 7.2198632 7.2198632 7.2198632 7.2198632 6.0797778 6.0797778 6.0797778 6.0797778 6.0797778 6.0797778 6.0797778 6.0215527 6.0215527 6.0215527 6.0215527 6.0215527 6.0215527 6.0215527 6.3220518 6.3220518 6.3220518 6.3220518 6.3220518 6.3220518 6.3220518 6.2063038 6.2063038 6.2063038 6.2063038 6.2063038 6.2063038 6.2063038 8.3806645 8.3806645 8.3806645 8.3806645 8.3806645 8.3806645 8.3806645 0.8237764 0.8237764 0.8237764 0.8237764 0.8237764 0.8237764 0.8237764 0.7805865 0.7805865 0.7805865 0.7805865 0.7805865 0.7805865 0.7805865 0.8527976 0.8527976 0.8527976 0.8527976 0.8527976 0.8527976 0.8527976 0.8361041 0.8361041 0.8361041 0.8361041 0.8361041 0.8361041 0.8361041 0.8681017 0.8681017 0.8681017 0.8681017 0.8681017 0.8681017 0.8681017 0.8401681 0.8401681 0.8401681 0.8401681 0.8401681 0.8401681 0.8401681 0.7224385 0.7224385 0.7224385 0.7224385 0.7224385 0.7224385 0.7224385 7.3001170 7.3001170 7.3001170 7.3001170 7.3001170 7.3001170 7.3001170 6.1129120 6.1129120 6.1129120 6.1129120 6.1129120 6.1129120 6.1129120 6.4052449 6.4052449 6.4052449 6.4052449 6.4052449 6.4052449 6.4052449 8.5165079 8.5165079 8.5165079 8.5165079 8.5165079 8.5165079 8.5165079 6.3857818 6.3857818 6.3857818 6.3857818 6.3857818 6.3857818 6.3857818 5.9779989 5.9779989 5.9779989 5.9779989 5.9779989 5.9779989 5.9779989 6.3207621 6.3207621 6.3207621 6.3207621 6.3207621 6.3207621 6.3207621 8.4323947 8.4323947 8.4323947 8.4323947 8.4323947 8.4323947 8.4323947 0.7880549 0.7880549 0.7880549 0.7880549 0.7880549 0.7880549 0.7880549 0.8370281 0.8370281 0.8370281 0.8370281 0.8370281 0.8370281 0.8370281 0.8325236 0.8325236 0.8325236 0.8325236 0.8325236 0.8325236 0.8325236 0.8356585 0.8356585 0.8356585 0.8356585 0.8356585 0.8356585 0.8356585 0.8069473 0.8069473 0.8069473 0.8069473 0.8069473 0.8069473 0.8069473 0.8444770 0.8444770 0.8444770 0.8444770 0.8444770 0.8444770 0.8444770 0.6673544 0.6673544 0.6673544 0.6673544 0.6673544 0.6673544 0.6673544 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 302.87 TCPU 297.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 313.03 TCPU 308.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 313.63 TCPU 308.61 NUMERICALLY INTEGRATED DENSITY 1049.9909784998 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 316.06 TCPU 311.04 CYC 18 ETOT(AU) -7.046657767643E+03 DETOT 5.50E-02 tst 7.84E-06 PX 4.94E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 316.69 TCPU 311.66 DIIS TEST: 0.68416E+01 AT SCF CYCLE 18 - DIIS ACTIVE - HISTORY: 18 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 318.05 TCPU 313.01 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 2; EIG -1.7208538E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7208538E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5664638E-01 AU DIRECT ENERGY BAND GAP: 0.4201 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5664638E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 318.18 TCPU 313.15 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 6.3659201 6.3659201 6.3659201 6.3659201 6.3659201 6.3659201 6.3659201 6.3036992 6.3036992 6.3036992 6.3036992 6.3036992 6.3036992 6.3036992 5.7014712 5.7014712 5.7014712 5.7014712 5.7014712 5.7014712 5.7014712 8.2929119 8.2929119 8.2929119 8.2929119 8.2929119 8.2929119 8.2929119 0.7880726 0.7880726 0.7880726 0.7880726 0.7880726 0.7880726 0.7880726 0.7899994 0.7899994 0.7899994 0.7899994 0.7899994 0.7899994 0.7899994 0.8065818 0.8065818 0.8065818 0.8065818 0.8065818 0.8065818 0.8065818 5.6196552 5.6196552 5.6196552 5.6196552 5.6196552 5.6196552 5.6196552 8.3138676 8.3138676 8.3138676 8.3138676 8.3138676 8.3138676 8.3138676 7.2005339 7.2005339 7.2005339 7.2005339 7.2005339 7.2005339 7.2005339 6.0894204 6.0894204 6.0894204 6.0894204 6.0894204 6.0894204 6.0894204 6.0192291 6.0192291 6.0192291 6.0192291 6.0192291 6.0192291 6.0192291 6.3243618 6.3243618 6.3243618 6.3243618 6.3243618 6.3243618 6.3243618 6.2135412 6.2135412 6.2135412 6.2135412 6.2135412 6.2135412 6.2135412 8.3868254 8.3868254 8.3868254 8.3868254 8.3868254 8.3868254 8.3868254 0.8248168 0.8248168 0.8248168 0.8248168 0.8248168 0.8248168 0.8248168 0.7791027 0.7791027 0.7791027 0.7791027 0.7791027 0.7791027 0.7791027 0.8523578 0.8523578 0.8523578 0.8523578 0.8523578 0.8523578 0.8523578 0.8367556 0.8367556 0.8367556 0.8367556 0.8367556 0.8367556 0.8367556 0.8667275 0.8667275 0.8667275 0.8667275 0.8667275 0.8667275 0.8667275 0.8413700 0.8413700 0.8413700 0.8413700 0.8413700 0.8413700 0.8413700 0.7215069 0.7215069 0.7215069 0.7215069 0.7215069 0.7215069 0.7215069 7.2906319 7.2906319 7.2906319 7.2906319 7.2906319 7.2906319 7.2906319 6.1070767 6.1070767 6.1070767 6.1070767 6.1070767 6.1070767 6.1070767 6.3991421 6.3991421 6.3991421 6.3991421 6.3991421 6.3991421 6.3991421 8.5199182 8.5199182 8.5199182 8.5199182 8.5199182 8.5199182 8.5199182 6.3857481 6.3857481 6.3857481 6.3857481 6.3857481 6.3857481 6.3857481 5.9776494 5.9776494 5.9776494 5.9776494 5.9776494 5.9776494 5.9776494 6.3286910 6.3286910 6.3286910 6.3286910 6.3286910 6.3286910 6.3286910 8.4299331 8.4299331 8.4299331 8.4299331 8.4299331 8.4299331 8.4299331 0.7904698 0.7904698 0.7904698 0.7904698 0.7904698 0.7904698 0.7904698 0.8385007 0.8385007 0.8385007 0.8385007 0.8385007 0.8385007 0.8385007 0.8337765 0.8337765 0.8337765 0.8337765 0.8337765 0.8337765 0.8337765 0.8376735 0.8376735 0.8376735 0.8376735 0.8376735 0.8376735 0.8376735 0.8082558 0.8082558 0.8082558 0.8082558 0.8082558 0.8082558 0.8082558 0.8449729 0.8449729 0.8449729 0.8449729 0.8449729 0.8449729 0.8449729 0.6688324 0.6688324 0.6688324 0.6688324 0.6688324 0.6688324 0.6688324 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 318.21 TCPU 313.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 328.35 TCPU 323.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 328.96 TCPU 323.89 NUMERICALLY INTEGRATED DENSITY 1049.9908437533 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 331.40 TCPU 326.32 CYC 19 ETOT(AU) -7.046682053557E+03 DETOT -2.43E-02 tst 3.55E-06 PX 6.24E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 332.12 TCPU 327.03 DIIS TEST: 0.67477E+01 AT SCF CYCLE 19 - DIIS ACTIVE - HISTORY: 19 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 333.43 TCPU 328.34 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 2; EIG -1.6954849E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.6954859E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.6239892E-01 AU INDIRECT ENERGY BAND GAP: 0.1945 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 333.56 TCPU 328.47 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0880910 8.0880910 8.0880910 8.0880910 8.0880910 8.0880910 8.0880910 6.3570244 6.3570244 6.3570244 6.3570244 6.3570244 6.3570244 6.3570244 5.7054062 5.7054062 5.7054062 5.7054062 5.7054062 5.7054062 5.7054062 8.2994788 8.2994788 8.2994788 8.2994788 8.2994788 8.2994788 8.2994788 0.7870202 0.7870202 0.7870202 0.7870202 0.7870202 0.7870202 0.7870202 0.8740265 0.8740265 0.8740265 0.8740265 0.8740265 0.8740265 0.8740265 0.8738085 0.8738085 0.8738085 0.8738085 0.8738085 0.8738085 0.8738085 5.6057735 5.6057735 5.6057735 5.6057735 5.6057735 5.6057735 5.6057735 8.2654099 8.2654099 8.2654099 8.2654099 8.2654099 8.2654099 8.2654099 7.2130962 7.2130962 7.2130962 7.2130962 7.2130962 7.2130962 7.2130962 6.0898848 6.0898848 6.0898848 6.0898848 6.0898848 6.0898848 6.0898848 6.0100981 6.0100981 6.0100981 6.0100981 6.0100981 6.0100981 6.0100981 6.3271695 6.3271695 6.3271695 6.3271695 6.3271695 6.3271695 6.3271695 6.2441288 6.2441288 6.2441288 6.2441288 6.2441288 6.2441288 6.2441288 8.3818784 8.3818784 8.3818784 8.3818784 8.3818784 8.3818784 8.3818784 0.8209175 0.8209175 0.8209175 0.8209175 0.8209175 0.8209175 0.8209175 0.7735916 0.7735916 0.7735916 0.7735916 0.7735916 0.7735916 0.7735916 0.8508772 0.8508772 0.8508772 0.8508772 0.8508772 0.8508772 0.8508772 0.8374424 0.8374424 0.8374424 0.8374424 0.8374424 0.8374424 0.8374424 0.8822222 0.8822222 0.8822222 0.8822222 0.8822222 0.8822222 0.8822222 0.8425938 0.8425938 0.8425938 0.8425938 0.8425938 0.8425938 0.8425938 0.7210243 0.7210243 0.7210243 0.7210243 0.7210243 0.7210243 0.7210243 7.2169828 7.2169828 7.2169828 7.2169828 7.2169828 7.2169828 7.2169828 5.9700962 5.9700962 5.9700962 5.9700962 5.9700962 5.9700962 5.9700962 5.2574861 5.2574861 5.2574861 5.2574861 5.2574861 5.2574861 5.2574861 8.0045548 8.0045548 8.0045548 8.0045548 8.0045548 8.0045548 8.0045548 6.3713080 6.3713080 6.3713080 6.3713080 6.3713080 6.3713080 6.3713080 5.9755843 5.9755843 5.9755843 5.9755843 5.9755843 5.9755843 5.9755843 6.3015236 6.3015236 6.3015236 6.3015236 6.3015236 6.3015236 6.3015236 8.4353121 8.4353121 8.4353121 8.4353121 8.4353121 8.4353121 8.4353121 0.7934014 0.7934014 0.7934014 0.7934014 0.7934014 0.7934014 0.7934014 0.8350510 0.8350510 0.8350510 0.8350510 0.8350510 0.8350510 0.8350510 0.8331115 0.8331115 0.8331115 0.8331115 0.8331115 0.8331115 0.8331115 0.8380759 0.8380759 0.8380759 0.8380759 0.8380759 0.8380759 0.8380759 0.8021741 0.8021741 0.8021741 0.8021741 0.8021741 0.8021741 0.8021741 0.8464532 0.8464532 0.8464532 0.8464532 0.8464532 0.8464532 0.8464532 0.6679210 0.6679210 0.6679210 0.6679210 0.6679210 0.6679210 0.6679210 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 333.58 TCPU 328.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 343.74 TCPU 338.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 344.33 TCPU 339.20 NUMERICALLY INTEGRATED DENSITY 1049.9953232590 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 346.82 TCPU 341.69 CYC 20 ETOT(AU) -7.047530604561E+03 DETOT -8.49E-01 tst 9.67E-05 PX 3.95E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 347.47 TCPU 342.33 DIIS TEST: 0.46224E+01 AT SCF CYCLE 20 - DIIS ACTIVE - HISTORY: 20 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 348.75 TCPU 343.60 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7484944E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7484946E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5783539E-01 AU INDIRECT ENERGY BAND GAP: 0.4630 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5783539E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 348.88 TCPU 343.74 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0994093 8.0994093 8.0994093 8.0994093 8.0994093 8.0994093 8.0994093 6.3631234 6.3631234 6.3631234 6.3631234 6.3631234 6.3631234 6.3631234 5.7110386 5.7110386 5.7110386 5.7110386 5.7110386 5.7110386 5.7110386 8.3002696 8.3002696 8.3002696 8.3002696 8.3002696 8.3002696 8.3002696 0.7834468 0.7834468 0.7834468 0.7834468 0.7834468 0.7834468 0.7834468 0.8709398 0.8709398 0.8709398 0.8709398 0.8709398 0.8709398 0.8709398 0.8731206 0.8731206 0.8731206 0.8731206 0.8731206 0.8731206 0.8731206 5.5952619 5.5952619 5.5952619 5.5952619 5.5952619 5.5952619 5.5952619 8.2834189 8.2834189 8.2834189 8.2834189 8.2834189 8.2834189 8.2834189 7.2063717 7.2063717 7.2063717 7.2063717 7.2063717 7.2063717 7.2063717 6.0886701 6.0886701 6.0886701 6.0886701 6.0886701 6.0886701 6.0886701 6.0110347 6.0110347 6.0110347 6.0110347 6.0110347 6.0110347 6.0110347 6.3238906 6.3238906 6.3238906 6.3238906 6.3238906 6.3238906 6.3238906 6.2492905 6.2492905 6.2492905 6.2492905 6.2492905 6.2492905 6.2492905 8.3793685 8.3793685 8.3793685 8.3793685 8.3793685 8.3793685 8.3793685 0.8203191 0.8203191 0.8203191 0.8203191 0.8203191 0.8203191 0.8203191 0.7714197 0.7714197 0.7714197 0.7714197 0.7714197 0.7714197 0.7714197 0.8512323 0.8512323 0.8512323 0.8512323 0.8512323 0.8512323 0.8512323 0.8383740 0.8383740 0.8383740 0.8383740 0.8383740 0.8383740 0.8383740 0.8821173 0.8821173 0.8821173 0.8821173 0.8821173 0.8821173 0.8821173 0.8440154 0.8440154 0.8440154 0.8440154 0.8440154 0.8440154 0.8440154 0.7212379 0.7212379 0.7212379 0.7212379 0.7212379 0.7212379 0.7212379 7.2319852 7.2319852 7.2319852 7.2319852 7.2319852 7.2319852 7.2319852 5.9662340 5.9662340 5.9662340 5.9662340 5.9662340 5.9662340 5.9662340 5.2384962 5.2384962 5.2384962 5.2384962 5.2384962 5.2384962 5.2384962 7.9978026 7.9978026 7.9978026 7.9978026 7.9978026 7.9978026 7.9978026 6.3696081 6.3696081 6.3696081 6.3696081 6.3696081 6.3696081 6.3696081 5.9814958 5.9814958 5.9814958 5.9814958 5.9814958 5.9814958 5.9814958 6.2970665 6.2970665 6.2970665 6.2970665 6.2970665 6.2970665 6.2970665 8.4303875 8.4303875 8.4303875 8.4303875 8.4303875 8.4303875 8.4303875 0.7956499 0.7956499 0.7956499 0.7956499 0.7956499 0.7956499 0.7956499 0.8340811 0.8340811 0.8340811 0.8340811 0.8340811 0.8340811 0.8340811 0.8342000 0.8342000 0.8342000 0.8342000 0.8342000 0.8342000 0.8342000 0.8375821 0.8375821 0.8375821 0.8375821 0.8375821 0.8375821 0.8375821 0.8030095 0.8030095 0.8030095 0.8030095 0.8030095 0.8030095 0.8030095 0.8452634 0.8452634 0.8452634 0.8452634 0.8452634 0.8452634 0.8452634 0.6697675 0.6697675 0.6697675 0.6697675 0.6697675 0.6697675 0.6697675 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 348.90 TCPU 343.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 359.04 TCPU 353.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 359.64 TCPU 354.46 NUMERICALLY INTEGRATED DENSITY 1049.9953420272 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 362.16 TCPU 356.97 CYC 21 ETOT(AU) -7.047431750490E+03 DETOT 9.89E-02 tst 1.05E-05 PX 8.84E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 362.79 TCPU 357.60 DIIS TEST: 0.49328E+01 AT SCF CYCLE 21 - DIIS ACTIVE - HISTORY: 21 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 364.64 TCPU 359.44 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7492081E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5775927E-01 AU DIRECT ENERGY BAND GAP: 0.4670 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 364.78 TCPU 359.58 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0998301 8.0998301 8.0998301 8.0998301 8.0998301 8.0998301 8.0998301 6.3628319 6.3628319 6.3628319 6.3628319 6.3628319 6.3628319 6.3628319 5.7097763 5.7097763 5.7097763 5.7097763 5.7097763 5.7097763 5.7097763 8.3008213 8.3008213 8.3008213 8.3008213 8.3008213 8.3008213 8.3008213 0.7833826 0.7833826 0.7833826 0.7833826 0.7833826 0.7833826 0.7833826 0.8710781 0.8710781 0.8710781 0.8710781 0.8710781 0.8710781 0.8710781 0.8732340 0.8732340 0.8732340 0.8732340 0.8732340 0.8732340 0.8732340 5.5952249 5.5952249 5.5952249 5.5952249 5.5952249 5.5952249 5.5952249 8.2827531 8.2827531 8.2827531 8.2827531 8.2827531 8.2827531 8.2827531 7.2071444 7.2071444 7.2071444 7.2071444 7.2071444 7.2071444 7.2071444 6.0888649 6.0888649 6.0888649 6.0888649 6.0888649 6.0888649 6.0888649 6.0109537 6.0109537 6.0109537 6.0109537 6.0109537 6.0109537 6.0109537 6.3238890 6.3238890 6.3238890 6.3238890 6.3238890 6.3238890 6.3238890 6.2492369 6.2492369 6.2492369 6.2492369 6.2492369 6.2492369 6.2492369 8.3795328 8.3795328 8.3795328 8.3795328 8.3795328 8.3795328 8.3795328 0.8203525 0.8203525 0.8203525 0.8203525 0.8203525 0.8203525 0.8203525 0.7713822 0.7713822 0.7713822 0.7713822 0.7713822 0.7713822 0.7713822 0.8512912 0.8512912 0.8512912 0.8512912 0.8512912 0.8512912 0.8512912 0.8383995 0.8383995 0.8383995 0.8383995 0.8383995 0.8383995 0.8383995 0.8819107 0.8819107 0.8819107 0.8819107 0.8819107 0.8819107 0.8819107 0.8440418 0.8440418 0.8440418 0.8440418 0.8440418 0.8440418 0.8440418 0.7213111 0.7213111 0.7213111 0.7213111 0.7213111 0.7213111 0.7213111 7.2315812 7.2315812 7.2315812 7.2315812 7.2315812 7.2315812 7.2315812 5.9659719 5.9659719 5.9659719 5.9659719 5.9659719 5.9659719 5.9659719 5.2391122 5.2391122 5.2391122 5.2391122 5.2391122 5.2391122 5.2391122 7.9975526 7.9975526 7.9975526 7.9975526 7.9975526 7.9975526 7.9975526 6.3697632 6.3697632 6.3697632 6.3697632 6.3697632 6.3697632 6.3697632 5.9810420 5.9810420 5.9810420 5.9810420 5.9810420 5.9810420 5.9810420 6.2971824 6.2971824 6.2971824 6.2971824 6.2971824 6.2971824 6.2971824 8.4307621 8.4307621 8.4307621 8.4307621 8.4307621 8.4307621 8.4307621 0.7958419 0.7958419 0.7958419 0.7958419 0.7958419 0.7958419 0.7958419 0.8340943 0.8340943 0.8340943 0.8340943 0.8340943 0.8340943 0.8340943 0.8341743 0.8341743 0.8341743 0.8341743 0.8341743 0.8341743 0.8341743 0.8376310 0.8376310 0.8376310 0.8376310 0.8376310 0.8376310 0.8376310 0.8030167 0.8030167 0.8030167 0.8030167 0.8030167 0.8030167 0.8030167 0.8453636 0.8453636 0.8453636 0.8453636 0.8453636 0.8453636 0.8453636 0.6696674 0.6696674 0.6696674 0.6696674 0.6696674 0.6696674 0.6696674 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 364.80 TCPU 359.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 374.95 TCPU 369.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 375.54 TCPU 370.31 NUMERICALLY INTEGRATED DENSITY 1049.9953416641 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 377.98 TCPU 372.73 CYC 22 ETOT(AU) -7.047430414484E+03 DETOT 1.34E-03 tst 6.82E-09 PX 7.00E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 378.64 TCPU 373.39 DIIS TEST: 0.49436E+01 AT SCF CYCLE 22 - DIIS ACTIVE - HISTORY: 22 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 379.82 TCPU 374.57 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7536010E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5734184E-01 AU DIRECT ENERGY BAND GAP: 0.4903 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 379.96 TCPU 374.70 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.1009104 8.1009104 8.1009104 8.1009104 8.1009104 8.1009104 8.1009104 6.3631255 6.3631255 6.3631255 6.3631255 6.3631255 6.3631255 6.3631255 5.7100873 5.7100873 5.7100873 5.7100873 5.7100873 5.7100873 5.7100873 8.3009234 8.3009234 8.3009234 8.3009234 8.3009234 8.3009234 8.3009234 0.7830864 0.7830864 0.7830864 0.7830864 0.7830864 0.7830864 0.7830864 0.8709374 0.8709374 0.8709374 0.8709374 0.8709374 0.8709374 0.8709374 0.8730892 0.8730892 0.8730892 0.8730892 0.8730892 0.8730892 0.8730892 5.5950588 5.5950588 5.5950588 5.5950588 5.5950588 5.5950588 5.5950588 8.2832662 8.2832662 8.2832662 8.2832662 8.2832662 8.2832662 8.2832662 7.2070274 7.2070274 7.2070274 7.2070274 7.2070274 7.2070274 7.2070274 6.0889406 6.0889406 6.0889406 6.0889406 6.0889406 6.0889406 6.0889406 6.0109039 6.0109039 6.0109039 6.0109039 6.0109039 6.0109039 6.0109039 6.3240210 6.3240210 6.3240210 6.3240210 6.3240210 6.3240210 6.3240210 6.2491315 6.2491315 6.2491315 6.2491315 6.2491315 6.2491315 6.2491315 8.3795440 8.3795440 8.3795440 8.3795440 8.3795440 8.3795440 8.3795440 0.8202600 0.8202600 0.8202600 0.8202600 0.8202600 0.8202600 0.8202600 0.7712107 0.7712107 0.7712107 0.7712107 0.7712107 0.7712107 0.7712107 0.8512178 0.8512178 0.8512178 0.8512178 0.8512178 0.8512178 0.8512178 0.8383927 0.8383927 0.8383927 0.8383927 0.8383927 0.8383927 0.8383927 0.8820105 0.8820105 0.8820105 0.8820105 0.8820105 0.8820105 0.8820105 0.8440815 0.8440815 0.8440815 0.8440815 0.8440815 0.8440815 0.8440815 0.7212823 0.7212823 0.7212823 0.7212823 0.7212823 0.7212823 0.7212823 7.2317603 7.2317603 7.2317603 7.2317603 7.2317603 7.2317603 7.2317603 5.9656968 5.9656968 5.9656968 5.9656968 5.9656968 5.9656968 5.9656968 5.2377730 5.2377730 5.2377730 5.2377730 5.2377730 5.2377730 5.2377730 7.9972178 7.9972178 7.9972178 7.9972178 7.9972178 7.9972178 7.9972178 6.3699445 6.3699445 6.3699445 6.3699445 6.3699445 6.3699445 6.3699445 5.9810096 5.9810096 5.9810096 5.9810096 5.9810096 5.9810096 5.9810096 6.2971760 6.2971760 6.2971760 6.2971760 6.2971760 6.2971760 6.2971760 8.4307356 8.4307356 8.4307356 8.4307356 8.4307356 8.4307356 8.4307356 0.7959985 0.7959985 0.7959985 0.7959985 0.7959985 0.7959985 0.7959985 0.8340711 0.8340711 0.8340711 0.8340711 0.8340711 0.8340711 0.8340711 0.8342007 0.8342007 0.8342007 0.8342007 0.8342007 0.8342007 0.8342007 0.8377005 0.8377005 0.8377005 0.8377005 0.8377005 0.8377005 0.8377005 0.8031024 0.8031024 0.8031024 0.8031024 0.8031024 0.8031024 0.8031024 0.8453800 0.8453800 0.8453800 0.8453800 0.8453800 0.8453800 0.8453800 0.6697245 0.6697245 0.6697245 0.6697245 0.6697245 0.6697245 0.6697245 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 379.98 TCPU 374.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 390.11 TCPU 384.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 390.73 TCPU 385.44 NUMERICALLY INTEGRATED DENSITY 1049.9953428102 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 393.23 TCPU 387.93 CYC 23 ETOT(AU) -7.047422523902E+03 DETOT 7.89E-03 tst 5.00E-08 PX 6.16E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 394.02 TCPU 388.72 DIIS TEST: 0.49704E+01 AT SCF CYCLE 23 - DIIS ACTIVE - HISTORY: 23 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 395.21 TCPU 389.91 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7321586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5822223E-01 AU DIRECT ENERGY BAND GAP: 0.4080 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 395.35 TCPU 390.04 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0928693 8.0928693 8.0928693 8.0928693 8.0928693 8.0928693 8.0928693 6.3617564 6.3617564 6.3617564 6.3617564 6.3617564 6.3617564 6.3617564 5.7158344 5.7158344 5.7158344 5.7158344 5.7158344 5.7158344 5.7158344 8.2993006 8.2993006 8.2993006 8.2993006 8.2993006 8.2993006 8.2993006 0.7842855 0.7842855 0.7842855 0.7842855 0.7842855 0.7842855 0.7842855 0.8710338 0.8710338 0.8710338 0.8710338 0.8710338 0.8710338 0.8710338 0.8729283 0.8729283 0.8729283 0.8729283 0.8729283 0.8729283 0.8729283 5.5959359 5.5959359 5.5959359 5.5959359 5.5959359 5.5959359 5.5959359 8.2857750 8.2857750 8.2857750 8.2857750 8.2857750 8.2857750 8.2857750 7.2100059 7.2100059 7.2100059 7.2100059 7.2100059 7.2100059 7.2100059 6.0909954 6.0909954 6.0909954 6.0909954 6.0909954 6.0909954 6.0909954 6.0100212 6.0100212 6.0100212 6.0100212 6.0100212 6.0100212 6.0100212 6.3262821 6.3262821 6.3262821 6.3262821 6.3262821 6.3262821 6.3262821 6.2439931 6.2439931 6.2439931 6.2439931 6.2439931 6.2439931 6.2439931 8.3800857 8.3800857 8.3800857 8.3800857 8.3800857 8.3800857 8.3800857 0.8195373 0.8195373 0.8195373 0.8195373 0.8195373 0.8195373 0.8195373 0.7711601 0.7711601 0.7711601 0.7711601 0.7711601 0.7711601 0.7711601 0.8504164 0.8504164 0.8504164 0.8504164 0.8504164 0.8504164 0.8504164 0.8378503 0.8378503 0.8378503 0.8378503 0.8378503 0.8378503 0.8378503 0.8834369 0.8834369 0.8834369 0.8834369 0.8834369 0.8834369 0.8834369 0.8435355 0.8435355 0.8435355 0.8435355 0.8435355 0.8435355 0.8435355 0.7210897 0.7210897 0.7210897 0.7210897 0.7210897 0.7210897 0.7210897 7.2298316 7.2298316 7.2298316 7.2298316 7.2298316 7.2298316 7.2298316 5.9669400 5.9669400 5.9669400 5.9669400 5.9669400 5.9669400 5.9669400 5.2388449 5.2388449 5.2388449 5.2388449 5.2388449 5.2388449 5.2388449 7.9981211 7.9981211 7.9981211 7.9981211 7.9981211 7.9981211 7.9981211 6.3725364 6.3725364 6.3725364 6.3725364 6.3725364 6.3725364 6.3725364 5.9784333 5.9784333 5.9784333 5.9784333 5.9784333 5.9784333 5.9784333 6.2992354 6.2992354 6.2992354 6.2992354 6.2992354 6.2992354 6.2992354 8.4309948 8.4309948 8.4309948 8.4309948 8.4309948 8.4309948 8.4309948 0.7951824 0.7951824 0.7951824 0.7951824 0.7951824 0.7951824 0.7951824 0.8337434 0.8337434 0.8337434 0.8337434 0.8337434 0.8337434 0.8337434 0.8332375 0.8332375 0.8332375 0.8332375 0.8332375 0.8332375 0.8332375 0.8377795 0.8377795 0.8377795 0.8377795 0.8377795 0.8377795 0.8377795 0.8023950 0.8023950 0.8023950 0.8023950 0.8023950 0.8023950 0.8023950 0.8451060 0.8451060 0.8451060 0.8451060 0.8451060 0.8451060 0.8451060 0.6694898 0.6694898 0.6694898 0.6694898 0.6694898 0.6694898 0.6694898 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 395.37 TCPU 390.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 405.53 TCPU 400.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 406.12 TCPU 400.78 NUMERICALLY INTEGRATED DENSITY 1049.9953369819 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 408.63 TCPU 403.27 CYC 24 ETOT(AU) -7.047452579535E+03 DETOT -3.01E-02 tst 4.65E-07 PX 4.24E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 409.48 TCPU 404.13 DIIS TEST: 0.48527E+01 AT SCF CYCLE 24 - DIIS ACTIVE - HISTORY: 24 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 410.82 TCPU 405.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7392288E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7392288E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5723307E-01 AU INDIRECT ENERGY BAND GAP: 0.4542 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 410.95 TCPU 405.59 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0946623 8.0946623 8.0946623 8.0946623 8.0946623 8.0946623 8.0946623 6.3621759 6.3621759 6.3621759 6.3621759 6.3621759 6.3621759 6.3621759 5.7199700 5.7199700 5.7199700 5.7199700 5.7199700 5.7199700 5.7199700 8.2983252 8.2983252 8.2983252 8.2983252 8.2983252 8.2983252 8.2983252 0.7838906 0.7838906 0.7838906 0.7838906 0.7838906 0.7838906 0.7838906 0.8706265 0.8706265 0.8706265 0.8706265 0.8706265 0.8706265 0.8706265 0.8726323 0.8726323 0.8726323 0.8726323 0.8726323 0.8726323 0.8726323 5.5961925 5.5961925 5.5961925 5.5961925 5.5961925 5.5961925 5.5961925 8.2862623 8.2862623 8.2862623 8.2862623 8.2862623 8.2862623 8.2862623 7.2088376 7.2088376 7.2088376 7.2088376 7.2088376 7.2088376 7.2088376 6.0923399 6.0923399 6.0923399 6.0923399 6.0923399 6.0923399 6.0923399 6.0089112 6.0089112 6.0089112 6.0089112 6.0089112 6.0089112 6.0089112 6.3269236 6.3269236 6.3269236 6.3269236 6.3269236 6.3269236 6.3269236 6.2409702 6.2409702 6.2409702 6.2409702 6.2409702 6.2409702 6.2409702 8.3813669 8.3813669 8.3813669 8.3813669 8.3813669 8.3813669 8.3813669 0.8191334 0.8191334 0.8191334 0.8191334 0.8191334 0.8191334 0.8191334 0.7709329 0.7709329 0.7709329 0.7709329 0.7709329 0.7709329 0.7709329 0.8503232 0.8503232 0.8503232 0.8503232 0.8503232 0.8503232 0.8503232 0.8380072 0.8380072 0.8380072 0.8380072 0.8380072 0.8380072 0.8380072 0.8842391 0.8842391 0.8842391 0.8842391 0.8842391 0.8842391 0.8842391 0.8440733 0.8440733 0.8440733 0.8440733 0.8440733 0.8440733 0.8440733 0.7207885 0.7207885 0.7207885 0.7207885 0.7207885 0.7207885 0.7207885 7.2306274 7.2306274 7.2306274 7.2306274 7.2306274 7.2306274 7.2306274 5.9678380 5.9678380 5.9678380 5.9678380 5.9678380 5.9678380 5.9678380 5.2332278 5.2332278 5.2332278 5.2332278 5.2332278 5.2332278 5.2332278 7.9987501 7.9987501 7.9987501 7.9987501 7.9987501 7.9987501 7.9987501 6.3734731 6.3734731 6.3734731 6.3734731 6.3734731 6.3734731 6.3734731 5.9768866 5.9768866 5.9768866 5.9768866 5.9768866 5.9768866 5.9768866 6.2988276 6.2988276 6.2988276 6.2988276 6.2988276 6.2988276 6.2988276 8.4316311 8.4316311 8.4316311 8.4316311 8.4316311 8.4316311 8.4316311 0.7953029 0.7953029 0.7953029 0.7953029 0.7953029 0.7953029 0.7953029 0.8335577 0.8335577 0.8335577 0.8335577 0.8335577 0.8335577 0.8335577 0.8331621 0.8331621 0.8331621 0.8331621 0.8331621 0.8331621 0.8331621 0.8379318 0.8379318 0.8379318 0.8379318 0.8379318 0.8379318 0.8379318 0.8025036 0.8025036 0.8025036 0.8025036 0.8025036 0.8025036 0.8025036 0.8451529 0.8451529 0.8451529 0.8451529 0.8451529 0.8451529 0.8451529 0.6695431 0.6695431 0.6695431 0.6695431 0.6695431 0.6695431 0.6695431 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 410.97 TCPU 405.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 421.12 TCPU 415.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 421.73 TCPU 416.33 NUMERICALLY INTEGRATED DENSITY 1049.9953395806 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 424.16 TCPU 418.75 CYC 25 ETOT(AU) -7.047435186955E+03 DETOT 1.74E-02 tst 3.67E-07 PX 2.15E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 424.86 TCPU 419.44 DIIS TEST: 0.49046E+01 AT SCF CYCLE 25 - DIIS ACTIVE - HISTORY: 25 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 426.08 TCPU 420.67 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7250563E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5949022E-01 AU INDIRECT ENERGY BAND GAP: 0.3542 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5949022E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 426.22 TCPU 420.80 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0924756 8.0924756 8.0924756 8.0924756 8.0924756 8.0924756 8.0924756 6.3601276 6.3601276 6.3601276 6.3601276 6.3601276 6.3601276 6.3601276 5.7146021 5.7146021 5.7146021 5.7146021 5.7146021 5.7146021 5.7146021 8.3011642 8.3011642 8.3011642 8.3011642 8.3011642 8.3011642 8.3011642 0.7834903 0.7834903 0.7834903 0.7834903 0.7834903 0.7834903 0.7834903 0.8693824 0.8693824 0.8693824 0.8693824 0.8693824 0.8693824 0.8693824 0.8734063 0.8734063 0.8734063 0.8734063 0.8734063 0.8734063 0.8734063 5.5965289 5.5965289 5.5965289 5.5965289 5.5965289 5.5965289 5.5965289 8.2884499 8.2884499 8.2884499 8.2884499 8.2884499 8.2884499 8.2884499 7.2106232 7.2106232 7.2106232 7.2106232 7.2106232 7.2106232 7.2106232 6.0909955 6.0909955 6.0909955 6.0909955 6.0909955 6.0909955 6.0909955 6.0142493 6.0142493 6.0142493 6.0142493 6.0142493 6.0142493 6.0142493 6.3311356 6.3311356 6.3311356 6.3311356 6.3311356 6.3311356 6.3311356 6.2493325 6.2493325 6.2493325 6.2493325 6.2493325 6.2493325 6.2493325 8.3738321 8.3738321 8.3738321 8.3738321 8.3738321 8.3738321 8.3738321 0.8181413 0.8181413 0.8181413 0.8181413 0.8181413 0.8181413 0.8181413 0.7719644 0.7719644 0.7719644 0.7719644 0.7719644 0.7719644 0.7719644 0.8485906 0.8485906 0.8485906 0.8485906 0.8485906 0.8485906 0.8485906 0.8355747 0.8355747 0.8355747 0.8355747 0.8355747 0.8355747 0.8355747 0.8808338 0.8808338 0.8808338 0.8808338 0.8808338 0.8808338 0.8808338 0.8414599 0.8414599 0.8414599 0.8414599 0.8414599 0.8414599 0.8414599 0.7222005 0.7222005 0.7222005 0.7222005 0.7222005 0.7222005 0.7222005 7.2275835 7.2275835 7.2275835 7.2275835 7.2275835 7.2275835 7.2275835 5.9667801 5.9667801 5.9667801 5.9667801 5.9667801 5.9667801 5.9667801 5.2419889 5.2419889 5.2419889 5.2419889 5.2419889 5.2419889 5.2419889 7.9976493 7.9976493 7.9976493 7.9976493 7.9976493 7.9976493 7.9976493 6.3758289 6.3758289 6.3758289 6.3758289 6.3758289 6.3758289 6.3758289 5.9795195 5.9795195 5.9795195 5.9795195 5.9795195 5.9795195 5.9795195 6.3028834 6.3028834 6.3028834 6.3028834 6.3028834 6.3028834 6.3028834 8.4251343 8.4251343 8.4251343 8.4251343 8.4251343 8.4251343 8.4251343 0.7939893 0.7939893 0.7939893 0.7939893 0.7939893 0.7939893 0.7939893 0.8341706 0.8341706 0.8341706 0.8341706 0.8341706 0.8341706 0.8341706 0.8318858 0.8318858 0.8318858 0.8318858 0.8318858 0.8318858 0.8318858 0.8375006 0.8375006 0.8375006 0.8375006 0.8375006 0.8375006 0.8375006 0.8001022 0.8001022 0.8001022 0.8001022 0.8001022 0.8001022 0.8001022 0.8450003 0.8450003 0.8450003 0.8450003 0.8450003 0.8450003 0.8450003 0.6714227 0.6714227 0.6714227 0.6714227 0.6714227 0.6714227 0.6714227 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 426.24 TCPU 420.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 436.39 TCPU 430.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 436.99 TCPU 431.54 NUMERICALLY INTEGRATED DENSITY 1049.9953384990 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 439.50 TCPU 434.04 CYC 26 ETOT(AU) -7.047465827693E+03 DETOT -3.06E-02 tst 7.69E-07 PX 3.69E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 440.46 TCPU 435.00 DIIS TEST: 0.48084E+01 AT SCF CYCLE 26 - DIIS ACTIVE - HISTORY: 26 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 441.85 TCPU 436.38 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 2; EIG -1.6979410E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.6979411E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.6116438E-01 AU INDIRECT ENERGY BAND GAP: 0.2348 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.6116438E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 441.99 TCPU 436.52 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0829204 8.0829204 8.0829204 8.0829204 8.0829204 8.0829204 8.0829204 6.3623857 6.3623857 6.3623857 6.3623857 6.3623857 6.3623857 6.3623857 5.7147812 5.7147812 5.7147812 5.7147812 5.7147812 5.7147812 5.7147812 8.2987974 8.2987974 8.2987974 8.2987974 8.2987974 8.2987974 8.2987974 0.7851600 0.7851600 0.7851600 0.7851600 0.7851600 0.7851600 0.7851600 0.8704384 0.8704384 0.8704384 0.8704384 0.8704384 0.8704384 0.8704384 0.8727809 0.8727809 0.8727809 0.8727809 0.8727809 0.8727809 0.8727809 5.5977731 5.5977731 5.5977731 5.5977731 5.5977731 5.5977731 5.5977731 8.2869037 8.2869037 8.2869037 8.2869037 8.2869037 8.2869037 8.2869037 7.2120380 7.2120380 7.2120380 7.2120380 7.2120380 7.2120380 7.2120380 6.0931348 6.0931348 6.0931348 6.0931348 6.0931348 6.0931348 6.0931348 6.0105162 6.0105162 6.0105162 6.0105162 6.0105162 6.0105162 6.0105162 6.3247674 6.3247674 6.3247674 6.3247674 6.3247674 6.3247674 6.3247674 6.2428612 6.2428612 6.2428612 6.2428612 6.2428612 6.2428612 6.2428612 8.3786474 8.3786474 8.3786474 8.3786474 8.3786474 8.3786474 8.3786474 0.8198641 0.8198641 0.8198641 0.8198641 0.8198641 0.8198641 0.8198641 0.7718803 0.7718803 0.7718803 0.7718803 0.7718803 0.7718803 0.7718803 0.8502175 0.8502175 0.8502175 0.8502175 0.8502175 0.8502175 0.8502175 0.8377759 0.8377759 0.8377759 0.8377759 0.8377759 0.8377759 0.8377759 0.8838929 0.8838929 0.8838929 0.8838929 0.8838929 0.8838929 0.8838929 0.8422639 0.8422639 0.8422639 0.8422639 0.8422639 0.8422639 0.8422639 0.7216370 0.7216370 0.7216370 0.7216370 0.7216370 0.7216370 0.7216370 7.2300248 7.2300248 7.2300248 7.2300248 7.2300248 7.2300248 7.2300248 5.9640370 5.9640370 5.9640370 5.9640370 5.9640370 5.9640370 5.9640370 5.2511188 5.2511188 5.2511188 5.2511188 5.2511188 5.2511188 5.2511188 7.9971813 7.9971813 7.9971813 7.9971813 7.9971813 7.9971813 7.9971813 6.3721869 6.3721869 6.3721869 6.3721869 6.3721869 6.3721869 6.3721869 5.9811471 5.9811471 5.9811471 5.9811471 5.9811471 5.9811471 5.9811471 6.3031534 6.3031534 6.3031534 6.3031534 6.3031534 6.3031534 6.3031534 8.4305864 8.4305864 8.4305864 8.4305864 8.4305864 8.4305864 8.4305864 0.7940902 0.7940902 0.7940902 0.7940902 0.7940902 0.7940902 0.7940902 0.8339904 0.8339904 0.8339904 0.8339904 0.8339904 0.8339904 0.8339904 0.8321679 0.8321679 0.8321679 0.8321679 0.8321679 0.8321679 0.8321679 0.8363837 0.8363837 0.8363837 0.8363837 0.8363837 0.8363837 0.8363837 0.8004629 0.8004629 0.8004629 0.8004629 0.8004629 0.8004629 0.8004629 0.8436154 0.8436154 0.8436154 0.8436154 0.8436154 0.8436154 0.8436154 0.6684161 0.6684161 0.6684161 0.6684161 0.6684161 0.6684161 0.6684161 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 442.01 TCPU 436.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 452.14 TCPU 446.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 452.75 TCPU 447.25 NUMERICALLY INTEGRATED DENSITY 1049.9953256778 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 455.19 TCPU 449.68 CYC 27 ETOT(AU) -7.047510438288E+03 DETOT -4.46E-02 tst 1.17E-06 PX 4.27E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 455.94 TCPU 450.42 DIIS TEST: 0.46681E+01 AT SCF CYCLE 27 - DIIS ACTIVE - HISTORY: 27 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 457.12 TCPU 451.60 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.6729198E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.6305682E-01 AU DIRECT ENERGY BAND GAP: 0.1152 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 457.27 TCPU 451.74 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0688812 8.0688812 8.0688812 8.0688812 8.0688812 8.0688812 8.0688812 6.3574597 6.3574597 6.3574597 6.3574597 6.3574597 6.3574597 6.3574597 5.7155220 5.7155220 5.7155220 5.7155220 5.7155220 5.7155220 5.7155220 8.2961255 8.2961255 8.2961255 8.2961255 8.2961255 8.2961255 8.2961255 0.7868776 0.7868776 0.7868776 0.7868776 0.7868776 0.7868776 0.7868776 0.8718043 0.8718043 0.8718043 0.8718043 0.8718043 0.8718043 0.8718043 0.8734251 0.8734251 0.8734251 0.8734251 0.8734251 0.8734251 0.8734251 5.5960999 5.5960999 5.5960999 5.5960999 5.5960999 5.5960999 5.5960999 8.2857824 8.2857824 8.2857824 8.2857824 8.2857824 8.2857824 8.2857824 7.2113766 7.2113766 7.2113766 7.2113766 7.2113766 7.2113766 7.2113766 6.0921281 6.0921281 6.0921281 6.0921281 6.0921281 6.0921281 6.0921281 6.0122217 6.0122217 6.0122217 6.0122217 6.0122217 6.0122217 6.0122217 6.3270050 6.3270050 6.3270050 6.3270050 6.3270050 6.3270050 6.3270050 6.2408988 6.2408988 6.2408988 6.2408988 6.2408988 6.2408988 6.2408988 8.3777209 8.3777209 8.3777209 8.3777209 8.3777209 8.3777209 8.3777209 0.8206502 0.8206502 0.8206502 0.8206502 0.8206502 0.8206502 0.8206502 0.7723984 0.7723984 0.7723984 0.7723984 0.7723984 0.7723984 0.7723984 0.8503083 0.8503083 0.8503083 0.8503083 0.8503083 0.8503083 0.8503083 0.8370838 0.8370838 0.8370838 0.8370838 0.8370838 0.8370838 0.8370838 0.8834667 0.8834667 0.8834667 0.8834667 0.8834667 0.8834667 0.8834667 0.8423306 0.8423306 0.8423306 0.8423306 0.8423306 0.8423306 0.8423306 0.7219487 0.7219487 0.7219487 0.7219487 0.7219487 0.7219487 0.7219487 7.2287369 7.2287369 7.2287369 7.2287369 7.2287369 7.2287369 7.2287369 5.9732373 5.9732373 5.9732373 5.9732373 5.9732373 5.9732373 5.9732373 5.2612992 5.2612992 5.2612992 5.2612992 5.2612992 5.2612992 5.2612992 8.0038999 8.0038999 8.0038999 8.0038999 8.0038999 8.0038999 8.0038999 6.3738683 6.3738683 6.3738683 6.3738683 6.3738683 6.3738683 6.3738683 5.9787415 5.9787415 5.9787415 5.9787415 5.9787415 5.9787415 5.9787415 6.3017672 6.3017672 6.3017672 6.3017672 6.3017672 6.3017672 6.3017672 8.4281518 8.4281518 8.4281518 8.4281518 8.4281518 8.4281518 8.4281518 0.7924365 0.7924365 0.7924365 0.7924365 0.7924365 0.7924365 0.7924365 0.8333562 0.8333562 0.8333562 0.8333562 0.8333562 0.8333562 0.8333562 0.8316880 0.8316880 0.8316880 0.8316880 0.8316880 0.8316880 0.8316880 0.8370302 0.8370302 0.8370302 0.8370302 0.8370302 0.8370302 0.8370302 0.8004648 0.8004648 0.8004648 0.8004648 0.8004648 0.8004648 0.8004648 0.8442215 0.8442215 0.8442215 0.8442215 0.8442215 0.8442215 0.8442215 0.6695852 0.6695852 0.6695852 0.6695852 0.6695852 0.6695852 0.6695852 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 457.29 TCPU 451.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 467.44 TCPU 461.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 468.03 TCPU 462.47 NUMERICALLY INTEGRATED DENSITY 1049.9952820205 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 470.47 TCPU 464.90 CYC 28 ETOT(AU) -7.047601417823E+03 DETOT -9.10E-02 tst 5.14E-06 PX 1.13E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 471.25 TCPU 465.67 DIIS TEST: 0.45087E+01 AT SCF CYCLE 28 - DIIS ACTIVE - HISTORY: 28 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 472.58 TCPU 467.00 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7113900E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7113904E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5827709E-01 AU INDIRECT ENERGY BAND GAP: 0.3500 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 472.72 TCPU 467.13 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0844841 8.0844841 8.0844841 8.0844841 8.0844841 8.0844841 8.0844841 6.3516605 6.3516605 6.3516605 6.3516605 6.3516605 6.3516605 6.3516605 5.7245205 5.7245205 5.7245205 5.7245205 5.7245205 5.7245205 5.7245205 8.2923158 8.2923158 8.2923158 8.2923158 8.2923158 8.2923158 8.2923158 0.7832888 0.7832888 0.7832888 0.7832888 0.7832888 0.7832888 0.7832888 0.8707560 0.8707560 0.8707560 0.8707560 0.8707560 0.8707560 0.8707560 0.8736940 0.8736940 0.8736940 0.8736940 0.8736940 0.8736940 0.8736940 5.5937054 5.5937054 5.5937054 5.5937054 5.5937054 5.5937054 5.5937054 8.2898138 8.2898138 8.2898138 8.2898138 8.2898138 8.2898138 8.2898138 7.2068851 7.2068851 7.2068851 7.2068851 7.2068851 7.2068851 7.2068851 6.0963618 6.0963618 6.0963618 6.0963618 6.0963618 6.0963618 6.0963618 6.0090773 6.0090773 6.0090773 6.0090773 6.0090773 6.0090773 6.0090773 6.3322114 6.3322114 6.3322114 6.3322114 6.3322114 6.3322114 6.3322114 6.2534126 6.2534126 6.2534126 6.2534126 6.2534126 6.2534126 6.2534126 8.3757644 8.3757644 8.3757644 8.3757644 8.3757644 8.3757644 8.3757644 0.8176901 0.8176901 0.8176901 0.8176901 0.8176901 0.8176901 0.8176901 0.7713482 0.7713482 0.7713482 0.7713482 0.7713482 0.7713482 0.7713482 0.8486496 0.8486496 0.8486496 0.8486496 0.8486496 0.8486496 0.8486496 0.8371173 0.8371173 0.8371173 0.8371173 0.8371173 0.8371173 0.8371173 0.8846332 0.8846332 0.8846332 0.8846332 0.8846332 0.8846332 0.8846332 0.8421932 0.8421932 0.8421932 0.8421932 0.8421932 0.8421932 0.8421932 0.7229952 0.7229952 0.7229952 0.7229952 0.7229952 0.7229952 0.7229952 7.2332635 7.2332635 7.2332635 7.2332635 7.2332635 7.2332635 7.2332635 5.9634592 5.9634592 5.9634592 5.9634592 5.9634592 5.9634592 5.9634592 5.2467493 5.2467493 5.2467493 5.2467493 5.2467493 5.2467493 5.2467493 7.9973606 7.9973606 7.9973606 7.9973606 7.9973606 7.9973606 7.9973606 6.3632469 6.3632469 6.3632469 6.3632469 6.3632469 6.3632469 6.3632469 5.9652933 5.9652933 5.9652933 5.9652933 5.9652933 5.9652933 5.9652933 6.3031823 6.3031823 6.3031823 6.3031823 6.3031823 6.3031823 6.3031823 8.4460027 8.4460027 8.4460027 8.4460027 8.4460027 8.4460027 8.4460027 0.7947150 0.7947150 0.7947150 0.7947150 0.7947150 0.7947150 0.7947150 0.8378504 0.8378504 0.8378504 0.8378504 0.8378504 0.8378504 0.8378504 0.8337116 0.8337116 0.8337116 0.8337116 0.8337116 0.8337116 0.8337116 0.8392916 0.8392916 0.8392916 0.8392916 0.8392916 0.8392916 0.8392916 0.8015869 0.8015869 0.8015869 0.8015869 0.8015869 0.8015869 0.8015869 0.8469921 0.8469921 0.8469921 0.8469921 0.8469921 0.8469921 0.8469921 0.6647164 0.6647164 0.6647164 0.6647164 0.6647164 0.6647164 0.6647164 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 472.74 TCPU 467.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 482.88 TCPU 477.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 483.48 TCPU 477.86 NUMERICALLY INTEGRATED DENSITY 1049.9952247183 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 485.99 TCPU 480.36 CYC 29 ETOT(AU) -7.047501789099E+03 DETOT 9.96E-02 tst 1.55E-05 PX 1.13E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 486.76 TCPU 481.13 DIIS TEST: 0.48027E+01 AT SCF CYCLE 29 - DIIS ACTIVE - HISTORY: 29 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 488.08 TCPU 482.44 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7591162E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7591164E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5361887E-01 AU INDIRECT ENERGY BAND GAP: 0.6066 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5361887E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 488.21 TCPU 482.57 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0996799 8.0996799 8.0996799 8.0996799 8.0996799 8.0996799 8.0996799 6.3635171 6.3635171 6.3635171 6.3635171 6.3635171 6.3635171 6.3635171 5.7190134 5.7190134 5.7190134 5.7190134 5.7190134 5.7190134 5.7190134 8.2941821 8.2941821 8.2941821 8.2941821 8.2941821 8.2941821 8.2941821 0.7798099 0.7798099 0.7798099 0.7798099 0.7798099 0.7798099 0.7798099 0.8689901 0.8689901 0.8689901 0.8689901 0.8689901 0.8689901 0.8689901 0.8706573 0.8706573 0.8706573 0.8706573 0.8706573 0.8706573 0.8706573 5.5897790 5.5897790 5.5897790 5.5897790 5.5897790 5.5897790 5.5897790 8.2895266 8.2895266 8.2895266 8.2895266 8.2895266 8.2895266 8.2895266 7.2132522 7.2132522 7.2132522 7.2132522 7.2132522 7.2132522 7.2132522 6.0905496 6.0905496 6.0905496 6.0905496 6.0905496 6.0905496 6.0905496 6.0056810 6.0056810 6.0056810 6.0056810 6.0056810 6.0056810 6.0056810 6.3297352 6.3297352 6.3297352 6.3297352 6.3297352 6.3297352 6.3297352 6.2504975 6.2504975 6.2504975 6.2504975 6.2504975 6.2504975 6.2504975 8.3850857 8.3850857 8.3850857 8.3850857 8.3850857 8.3850857 8.3850857 0.8179153 0.8179153 0.8179153 0.8179153 0.8179153 0.8179153 0.8179153 0.7686277 0.7686277 0.7686277 0.7686277 0.7686277 0.7686277 0.7686277 0.8487887 0.8487887 0.8487887 0.8487887 0.8487887 0.8487887 0.8487887 0.8387238 0.8387238 0.8387238 0.8387238 0.8387238 0.8387238 0.8387238 0.8887706 0.8887706 0.8887706 0.8887706 0.8887706 0.8887706 0.8887706 0.8433288 0.8433288 0.8433288 0.8433288 0.8433288 0.8433288 0.8433288 0.7204148 0.7204148 0.7204148 0.7204148 0.7204148 0.7204148 0.7204148 7.2320344 7.2320344 7.2320344 7.2320344 7.2320344 7.2320344 7.2320344 5.9632466 5.9632466 5.9632466 5.9632466 5.9632466 5.9632466 5.9632466 5.2289616 5.2289616 5.2289616 5.2289616 5.2289616 5.2289616 5.2289616 7.9936736 7.9936736 7.9936736 7.9936736 7.9936736 7.9936736 7.9936736 6.3717113 6.3717113 6.3717113 6.3717113 6.3717113 6.3717113 6.3717113 5.9793280 5.9793280 5.9793280 5.9793280 5.9793280 5.9793280 5.9793280 6.3019282 6.3019282 6.3019282 6.3019282 6.3019282 6.3019282 6.3019282 8.4320117 8.4320117 8.4320117 8.4320117 8.4320117 8.4320117 8.4320117 0.7955667 0.7955667 0.7955667 0.7955667 0.7955667 0.7955667 0.7955667 0.8355384 0.8355384 0.8355384 0.8355384 0.8355384 0.8355384 0.8355384 0.8324046 0.8324046 0.8324046 0.8324046 0.8324046 0.8324046 0.8324046 0.8383451 0.8383451 0.8383451 0.8383451 0.8383451 0.8383451 0.8383451 0.8028638 0.8028638 0.8028638 0.8028638 0.8028638 0.8028638 0.8028638 0.8468011 0.8468011 0.8468011 0.8468011 0.8468011 0.8468011 0.8468011 0.6690585 0.6690585 0.6690585 0.6690585 0.6690585 0.6690585 0.6690585 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 488.24 TCPU 482.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 498.39 TCPU 492.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 498.98 TCPU 493.30 NUMERICALLY INTEGRATED DENSITY 1049.9952411876 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 501.41 TCPU 495.73 CYC 30 ETOT(AU) -7.047393069447E+03 DETOT 1.09E-01 tst 1.30E-05 PX 2.87E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 502.29 TCPU 496.60 DIIS TEST: 0.51009E+01 AT SCF CYCLE 30 - DIIS ACTIVE - HISTORY: 30 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 503.83 TCPU 498.13 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7529835E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7529835E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5435652E-01 AU INDIRECT ENERGY BAND GAP: 0.5699 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 503.96 TCPU 498.26 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0973799 8.0973799 8.0973799 8.0973799 8.0973799 8.0973799 8.0973799 6.3633722 6.3633722 6.3633722 6.3633722 6.3633722 6.3633722 6.3633722 5.7186549 5.7186549 5.7186549 5.7186549 5.7186549 5.7186549 5.7186549 8.2946497 8.2946497 8.2946497 8.2946497 8.2946497 8.2946497 8.2946497 0.7801033 0.7801033 0.7801033 0.7801033 0.7801033 0.7801033 0.7801033 0.8689682 0.8689682 0.8689682 0.8689682 0.8689682 0.8689682 0.8689682 0.8707707 0.8707707 0.8707707 0.8707707 0.8707707 0.8707707 0.8707707 5.5898114 5.5898114 5.5898114 5.5898114 5.5898114 5.5898114 5.5898114 8.2888367 8.2888367 8.2888367 8.2888367 8.2888367 8.2888367 8.2888367 7.2137869 7.2137869 7.2137869 7.2137869 7.2137869 7.2137869 7.2137869 6.0895391 6.0895391 6.0895391 6.0895391 6.0895391 6.0895391 6.0895391 6.0043588 6.0043588 6.0043588 6.0043588 6.0043588 6.0043588 6.0043588 6.3290647 6.3290647 6.3290647 6.3290647 6.3290647 6.3290647 6.3290647 6.2499946 6.2499946 6.2499946 6.2499946 6.2499946 6.2499946 6.2499946 8.3862017 8.3862017 8.3862017 8.3862017 8.3862017 8.3862017 8.3862017 0.8181513 0.8181513 0.8181513 0.8181513 0.8181513 0.8181513 0.8181513 0.7693232 0.7693232 0.7693232 0.7693232 0.7693232 0.7693232 0.7693232 0.8490794 0.8490794 0.8490794 0.8490794 0.8490794 0.8490794 0.8490794 0.8389531 0.8389531 0.8389531 0.8389531 0.8389531 0.8389531 0.8389531 0.8889010 0.8889010 0.8889010 0.8889010 0.8889010 0.8889010 0.8889010 0.8433799 0.8433799 0.8433799 0.8433799 0.8433799 0.8433799 0.8433799 0.7203161 0.7203161 0.7203161 0.7203161 0.7203161 0.7203161 0.7203161 7.2321137 7.2321137 7.2321137 7.2321137 7.2321137 7.2321137 7.2321137 5.9636810 5.9636810 5.9636810 5.9636810 5.9636810 5.9636810 5.9636810 5.2319080 5.2319080 5.2319080 5.2319080 5.2319080 5.2319080 5.2319080 7.9941308 7.9941308 7.9941308 7.9941308 7.9941308 7.9941308 7.9941308 6.3716339 6.3716339 6.3716339 6.3716339 6.3716339 6.3716339 6.3716339 5.9804537 5.9804537 5.9804537 5.9804537 5.9804537 5.9804537 5.9804537 6.3015645 6.3015645 6.3015645 6.3015645 6.3015645 6.3015645 6.3015645 8.4306401 8.4306401 8.4306401 8.4306401 8.4306401 8.4306401 8.4306401 0.7951032 0.7951032 0.7951032 0.7951032 0.7951032 0.7951032 0.7951032 0.8358084 0.8358084 0.8358084 0.8358084 0.8358084 0.8358084 0.8358084 0.8320887 0.8320887 0.8320887 0.8320887 0.8320887 0.8320887 0.8320887 0.8382283 0.8382283 0.8382283 0.8382283 0.8382283 0.8382283 0.8382283 0.8025117 0.8025117 0.8025117 0.8025117 0.8025117 0.8025117 0.8025117 0.8471420 0.8471420 0.8471420 0.8471420 0.8471420 0.8471420 0.8471420 0.6693953 0.6693953 0.6693953 0.6693953 0.6693953 0.6693953 0.6693953 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 503.99 TCPU 498.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 514.12 TCPU 508.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 514.79 TCPU 509.06 NUMERICALLY INTEGRATED DENSITY 1049.9952379343 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 517.29 TCPU 511.55 CYC 31 ETOT(AU) -7.047408183521E+03 DETOT -1.51E-02 tst 2.43E-07 PX 7.36E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 518.32 TCPU 512.57 DIIS TEST: 0.50580E+01 AT SCF CYCLE 31 - DIIS ACTIVE - HISTORY: 31 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 519.57 TCPU 513.82 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7552745E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7552745E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5344573E-01 AU DIRECT ENERGY BAND GAP: 0.6009 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5344573E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 519.70 TCPU 513.95 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0953577 8.0953577 8.0953577 8.0953577 8.0953577 8.0953577 8.0953577 6.3663468 6.3663468 6.3663468 6.3663468 6.3663468 6.3663468 6.3663468 5.7178901 5.7178901 5.7178901 5.7178901 5.7178901 5.7178901 5.7178901 8.2953482 8.2953482 8.2953482 8.2953482 8.2953482 8.2953482 8.2953482 0.7802044 0.7802044 0.7802044 0.7802044 0.7802044 0.7802044 0.7802044 0.8688704 0.8688704 0.8688704 0.8688704 0.8688704 0.8688704 0.8688704 0.8699522 0.8699522 0.8699522 0.8699522 0.8699522 0.8699522 0.8699522 5.5914187 5.5914187 5.5914187 5.5914187 5.5914187 5.5914187 5.5914187 8.2892051 8.2892051 8.2892051 8.2892051 8.2892051 8.2892051 8.2892051 7.2133972 7.2133972 7.2133972 7.2133972 7.2133972 7.2133972 7.2133972 6.0904345 6.0904345 6.0904345 6.0904345 6.0904345 6.0904345 6.0904345 6.0082280 6.0082280 6.0082280 6.0082280 6.0082280 6.0082280 6.0082280 6.3296612 6.3296612 6.3296612 6.3296612 6.3296612 6.3296612 6.3296612 6.2510980 6.2510980 6.2510980 6.2510980 6.2510980 6.2510980 6.2510980 8.3837790 8.3837790 8.3837790 8.3837790 8.3837790 8.3837790 8.3837790 0.8181230 0.8181230 0.8181230 0.8181230 0.8181230 0.8181230 0.8181230 0.7679140 0.7679140 0.7679140 0.7679140 0.7679140 0.7679140 0.7679140 0.8483258 0.8483258 0.8483258 0.8483258 0.8483258 0.8483258 0.8483258 0.8388969 0.8388969 0.8388969 0.8388969 0.8388969 0.8388969 0.8388969 0.8897175 0.8897175 0.8897175 0.8897175 0.8897175 0.8897175 0.8897175 0.8430750 0.8430750 0.8430750 0.8430750 0.8430750 0.8430750 0.8430750 0.7203260 0.7203260 0.7203260 0.7203260 0.7203260 0.7203260 0.7203260 7.2294855 7.2294855 7.2294855 7.2294855 7.2294855 7.2294855 7.2294855 5.9647918 5.9647918 5.9647918 5.9647918 5.9647918 5.9647918 5.9647918 5.2294264 5.2294264 5.2294264 5.2294264 5.2294264 5.2294264 5.2294264 7.9932084 7.9932084 7.9932084 7.9932084 7.9932084 7.9932084 7.9932084 6.3733107 6.3733107 6.3733107 6.3733107 6.3733107 6.3733107 6.3733107 5.9807554 5.9807554 5.9807554 5.9807554 5.9807554 5.9807554 5.9807554 6.3002932 6.3002932 6.3002932 6.3002932 6.3002932 6.3002932 6.3002932 8.4328672 8.4328672 8.4328672 8.4328672 8.4328672 8.4328672 8.4328672 0.7955153 0.7955153 0.7955153 0.7955153 0.7955153 0.7955153 0.7955153 0.8346112 0.8346112 0.8346112 0.8346112 0.8346112 0.8346112 0.8346112 0.8319551 0.8319551 0.8319551 0.8319551 0.8319551 0.8319551 0.8319551 0.8376728 0.8376728 0.8376728 0.8376728 0.8376728 0.8376728 0.8376728 0.8033572 0.8033572 0.8033572 0.8033572 0.8033572 0.8033572 0.8033572 0.8466567 0.8466567 0.8466567 0.8466567 0.8466567 0.8466567 0.8466567 0.6685235 0.6685235 0.6685235 0.6685235 0.6685235 0.6685235 0.6685235 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 519.72 TCPU 513.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 529.88 TCPU 524.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 530.48 TCPU 524.69 NUMERICALLY INTEGRATED DENSITY 1049.9952276173 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 532.98 TCPU 527.19 CYC 32 ETOT(AU) -7.047402356008E+03 DETOT 5.83E-03 tst 1.92E-07 PX 9.20E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 533.93 TCPU 528.13 DIIS TEST: 0.50634E+01 AT SCF CYCLE 32 - DIIS ACTIVE - HISTORY: 32 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 535.82 TCPU 530.02 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7537300E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7537300E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5352030E-01 AU INDIRECT ENERGY BAND GAP: 0.5946 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 535.96 TCPU 530.15 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0943781 8.0943781 8.0943781 8.0943781 8.0943781 8.0943781 8.0943781 6.3671942 6.3671942 6.3671942 6.3671942 6.3671942 6.3671942 6.3671942 5.7179026 5.7179026 5.7179026 5.7179026 5.7179026 5.7179026 5.7179026 8.2951592 8.2951592 8.2951592 8.2951592 8.2951592 8.2951592 8.2951592 0.7803363 0.7803363 0.7803363 0.7803363 0.7803363 0.7803363 0.7803363 0.8688239 0.8688239 0.8688239 0.8688239 0.8688239 0.8688239 0.8688239 0.8697961 0.8697961 0.8697961 0.8697961 0.8697961 0.8697961 0.8697961 5.5916128 5.5916128 5.5916128 5.5916128 5.5916128 5.5916128 5.5916128 8.2890556 8.2890556 8.2890556 8.2890556 8.2890556 8.2890556 8.2890556 7.2129329 7.2129329 7.2129329 7.2129329 7.2129329 7.2129329 7.2129329 6.0907565 6.0907565 6.0907565 6.0907565 6.0907565 6.0907565 6.0907565 6.0089095 6.0089095 6.0089095 6.0089095 6.0089095 6.0089095 6.0089095 6.3296378 6.3296378 6.3296378 6.3296378 6.3296378 6.3296378 6.3296378 6.2511226 6.2511226 6.2511226 6.2511226 6.2511226 6.2511226 6.2511226 8.3833009 8.3833009 8.3833009 8.3833009 8.3833009 8.3833009 8.3833009 0.8181383 0.8181383 0.8181383 0.8181383 0.8181383 0.8181383 0.8181383 0.7677508 0.7677508 0.7677508 0.7677508 0.7677508 0.7677508 0.7677508 0.8482460 0.8482460 0.8482460 0.8482460 0.8482460 0.8482460 0.8482460 0.8389726 0.8389726 0.8389726 0.8389726 0.8389726 0.8389726 0.8389726 0.8898907 0.8898907 0.8898907 0.8898907 0.8898907 0.8898907 0.8898907 0.8430699 0.8430699 0.8430699 0.8430699 0.8430699 0.8430699 0.8430699 0.7203623 0.7203623 0.7203623 0.7203623 0.7203623 0.7203623 0.7203623 7.2289076 7.2289076 7.2289076 7.2289076 7.2289076 7.2289076 7.2289076 5.9654169 5.9654169 5.9654169 5.9654169 5.9654169 5.9654169 5.9654169 5.2295057 5.2295057 5.2295057 5.2295057 5.2295057 5.2295057 5.2295057 7.9933338 7.9933338 7.9933338 7.9933338 7.9933338 7.9933338 7.9933338 6.3736417 6.3736417 6.3736417 6.3736417 6.3736417 6.3736417 6.3736417 5.9811442 5.9811442 5.9811442 5.9811442 5.9811442 5.9811442 5.9811442 6.2998973 6.2998973 6.2998973 6.2998973 6.2998973 6.2998973 6.2998973 8.4332005 8.4332005 8.4332005 8.4332005 8.4332005 8.4332005 8.4332005 0.7954275 0.7954275 0.7954275 0.7954275 0.7954275 0.7954275 0.7954275 0.8343968 0.8343968 0.8343968 0.8343968 0.8343968 0.8343968 0.8343968 0.8318735 0.8318735 0.8318735 0.8318735 0.8318735 0.8318735 0.8318735 0.8375320 0.8375320 0.8375320 0.8375320 0.8375320 0.8375320 0.8375320 0.8033971 0.8033971 0.8033971 0.8033971 0.8033971 0.8033971 0.8033971 0.8466574 0.8466574 0.8466574 0.8466574 0.8466574 0.8466574 0.8466574 0.6683186 0.6683186 0.6683186 0.6683186 0.6683186 0.6683186 0.6683186 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 535.98 TCPU 530.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 546.13 TCPU 540.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 546.74 TCPU 540.90 NUMERICALLY INTEGRATED DENSITY 1049.9952251928 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 549.25 TCPU 543.40 CYC 33 ETOT(AU) -7.047405420522E+03 DETOT -3.06E-03 tst 1.08E-08 PX 2.87E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 550.07 TCPU 544.22 DIIS TEST: 0.50523E+01 AT SCF CYCLE 33 - DIIS ACTIVE - HISTORY: 33 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 551.43 TCPU 545.58 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7517472E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7517472E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5370533E-01 AU DIRECT ENERGY BAND GAP: 0.5842 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5370533E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 551.57 TCPU 545.71 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0937518 8.0937518 8.0937518 8.0937518 8.0937518 8.0937518 8.0937518 6.3661786 6.3661786 6.3661786 6.3661786 6.3661786 6.3661786 6.3661786 5.7173313 5.7173313 5.7173313 5.7173313 5.7173313 5.7173313 5.7173313 8.2953557 8.2953557 8.2953557 8.2953557 8.2953557 8.2953557 8.2953557 0.7804783 0.7804783 0.7804783 0.7804783 0.7804783 0.7804783 0.7804783 0.8690388 0.8690388 0.8690388 0.8690388 0.8690388 0.8690388 0.8690388 0.8699404 0.8699404 0.8699404 0.8699404 0.8699404 0.8699404 0.8699404 5.5927512 5.5927512 5.5927512 5.5927512 5.5927512 5.5927512 5.5927512 8.2888886 8.2888886 8.2888886 8.2888886 8.2888886 8.2888886 8.2888886 7.2135868 7.2135868 7.2135868 7.2135868 7.2135868 7.2135868 7.2135868 6.0908286 6.0908286 6.0908286 6.0908286 6.0908286 6.0908286 6.0908286 6.0088562 6.0088562 6.0088562 6.0088562 6.0088562 6.0088562 6.0088562 6.3298807 6.3298807 6.3298807 6.3298807 6.3298807 6.3298807 6.3298807 6.2515265 6.2515265 6.2515265 6.2515265 6.2515265 6.2515265 6.2515265 8.3835662 8.3835662 8.3835662 8.3835662 8.3835662 8.3835662 8.3835662 0.8182060 0.8182060 0.8182060 0.8182060 0.8182060 0.8182060 0.8182060 0.7675462 0.7675462 0.7675462 0.7675462 0.7675462 0.7675462 0.7675462 0.8480738 0.8480738 0.8480738 0.8480738 0.8480738 0.8480738 0.8480738 0.8389074 0.8389074 0.8389074 0.8389074 0.8389074 0.8389074 0.8389074 0.8898225 0.8898225 0.8898225 0.8898225 0.8898225 0.8898225 0.8898225 0.8428789 0.8428789 0.8428789 0.8428789 0.8428789 0.8428789 0.8428789 0.7201698 0.7201698 0.7201698 0.7201698 0.7201698 0.7201698 0.7201698 7.2286887 7.2286887 7.2286887 7.2286887 7.2286887 7.2286887 7.2286887 5.9654522 5.9654522 5.9654522 5.9654522 5.9654522 5.9654522 5.9654522 5.2305517 5.2305517 5.2305517 5.2305517 5.2305517 5.2305517 5.2305517 7.9930076 7.9930076 7.9930076 7.9930076 7.9930076 7.9930076 7.9930076 6.3731323 6.3731323 6.3731323 6.3731323 6.3731323 6.3731323 6.3731323 5.9805013 5.9805013 5.9805013 5.9805013 5.9805013 5.9805013 5.9805013 6.3000090 6.3000090 6.3000090 6.3000090 6.3000090 6.3000090 6.3000090 8.4331719 8.4331719 8.4331719 8.4331719 8.4331719 8.4331719 8.4331719 0.7955354 0.7955354 0.7955354 0.7955354 0.7955354 0.7955354 0.7955354 0.8343621 0.8343621 0.8343621 0.8343621 0.8343621 0.8343621 0.8343621 0.8321016 0.8321016 0.8321016 0.8321016 0.8321016 0.8321016 0.8321016 0.8375783 0.8375783 0.8375783 0.8375783 0.8375783 0.8375783 0.8375783 0.8034919 0.8034919 0.8034919 0.8034919 0.8034919 0.8034919 0.8034919 0.8463719 0.8463719 0.8463719 0.8463719 0.8463719 0.8463719 0.8463719 0.6684798 0.6684798 0.6684798 0.6684798 0.6684798 0.6684798 0.6684798 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 551.59 TCPU 545.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 561.75 TCPU 555.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 562.34 TCPU 556.45 NUMERICALLY INTEGRATED DENSITY 1049.9952211084 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 564.84 TCPU 558.93 CYC 34 ETOT(AU) -7.047410425646E+03 DETOT -5.01E-03 tst 3.46E-08 PX 3.34E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 565.83 TCPU 559.92 DIIS TEST: 0.50362E+01 AT SCF CYCLE 34 - DIIS ACTIVE - HISTORY: 34 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 567.06 TCPU 561.15 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7530486E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5374482E-01 AU INDIRECT ENERGY BAND GAP: 0.5867 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5374481E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 567.20 TCPU 561.28 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0945713 8.0945713 8.0945713 8.0945713 8.0945713 8.0945713 8.0945713 6.3641211 6.3641211 6.3641211 6.3641211 6.3641211 6.3641211 6.3641211 5.7149393 5.7149393 5.7149393 5.7149393 5.7149393 5.7149393 5.7149393 8.2959106 8.2959106 8.2959106 8.2959106 8.2959106 8.2959106 8.2959106 0.7803236 0.7803236 0.7803236 0.7803236 0.7803236 0.7803236 0.7803236 0.8693147 0.8693147 0.8693147 0.8693147 0.8693147 0.8693147 0.8693147 0.8702025 0.8702025 0.8702025 0.8702025 0.8702025 0.8702025 0.8702025 5.5962138 5.5962138 5.5962138 5.5962138 5.5962138 5.5962138 5.5962138 8.2891106 8.2891106 8.2891106 8.2891106 8.2891106 8.2891106 8.2891106 7.2151099 7.2151099 7.2151099 7.2151099 7.2151099 7.2151099 7.2151099 6.0917060 6.0917060 6.0917060 6.0917060 6.0917060 6.0917060 6.0917060 6.0090430 6.0090430 6.0090430 6.0090430 6.0090430 6.0090430 6.0090430 6.3304659 6.3304659 6.3304659 6.3304659 6.3304659 6.3304659 6.3304659 6.2524630 6.2524630 6.2524630 6.2524630 6.2524630 6.2524630 6.2524630 8.3848399 8.3848399 8.3848399 8.3848399 8.3848399 8.3848399 8.3848399 0.8179731 0.8179731 0.8179731 0.8179731 0.8179731 0.8179731 0.8179731 0.7666730 0.7666730 0.7666730 0.7666730 0.7666730 0.7666730 0.7666730 0.8475166 0.8475166 0.8475166 0.8475166 0.8475166 0.8475166 0.8475166 0.8387938 0.8387938 0.8387938 0.8387938 0.8387938 0.8387938 0.8387938 0.8896796 0.8896796 0.8896796 0.8896796 0.8896796 0.8896796 0.8896796 0.8424552 0.8424552 0.8424552 0.8424552 0.8424552 0.8424552 0.8424552 0.7194343 0.7194343 0.7194343 0.7194343 0.7194343 0.7194343 0.7194343 7.2285287 7.2285287 7.2285287 7.2285287 7.2285287 7.2285287 7.2285287 5.9654970 5.9654970 5.9654970 5.9654970 5.9654970 5.9654970 5.9654970 5.2315536 5.2315536 5.2315536 5.2315536 5.2315536 5.2315536 5.2315536 7.9915043 7.9915043 7.9915043 7.9915043 7.9915043 7.9915043 7.9915043 6.3716721 6.3716721 6.3716721 6.3716721 6.3716721 6.3716721 6.3716721 5.9788489 5.9788489 5.9788489 5.9788489 5.9788489 5.9788489 5.9788489 6.2985956 6.2985956 6.2985956 6.2985956 6.2985956 6.2985956 6.2985956 8.4327967 8.4327967 8.4327967 8.4327967 8.4327967 8.4327967 8.4327967 0.7958578 0.7958578 0.7958578 0.7958578 0.7958578 0.7958578 0.7958578 0.8343969 0.8343969 0.8343969 0.8343969 0.8343969 0.8343969 0.8343969 0.8328068 0.8328068 0.8328068 0.8328068 0.8328068 0.8328068 0.8328068 0.8379071 0.8379071 0.8379071 0.8379071 0.8379071 0.8379071 0.8379071 0.8040470 0.8040470 0.8040470 0.8040470 0.8040470 0.8040470 0.8040470 0.8459800 0.8459800 0.8459800 0.8459800 0.8459800 0.8459800 0.8459800 0.6691465 0.6691465 0.6691465 0.6691465 0.6691465 0.6691465 0.6691465 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 567.22 TCPU 561.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 577.36 TCPU 571.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 577.97 TCPU 572.01 NUMERICALLY INTEGRATED DENSITY 1049.9952174806 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 580.47 TCPU 574.51 CYC 35 ETOT(AU) -7.047409860523E+03 DETOT 5.65E-04 tst 4.27E-08 PX 1.18E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 581.53 TCPU 575.56 DIIS TEST: 0.50387E+01 AT SCF CYCLE 35 - DIIS ACTIVE - HISTORY: 35 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 582.90 TCPU 576.93 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7573423E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7573423E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5330142E-01 AU INDIRECT ENERGY BAND GAP: 0.6104 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5330142E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 583.04 TCPU 577.07 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0959305 8.0959305 8.0959305 8.0959305 8.0959305 8.0959305 8.0959305 6.3637251 6.3637251 6.3637251 6.3637251 6.3637251 6.3637251 6.3637251 5.7162231 5.7162231 5.7162231 5.7162231 5.7162231 5.7162231 5.7162231 8.2961024 8.2961024 8.2961024 8.2961024 8.2961024 8.2961024 8.2961024 0.7800538 0.7800538 0.7800538 0.7800538 0.7800538 0.7800538 0.7800538 0.8692057 0.8692057 0.8692057 0.8692057 0.8692057 0.8692057 0.8692057 0.8702125 0.8702125 0.8702125 0.8702125 0.8702125 0.8702125 0.8702125 5.5948484 5.5948484 5.5948484 5.5948484 5.5948484 5.5948484 5.5948484 8.2894152 8.2894152 8.2894152 8.2894152 8.2894152 8.2894152 8.2894152 7.2150579 7.2150579 7.2150579 7.2150579 7.2150579 7.2150579 7.2150579 6.0900580 6.0900580 6.0900580 6.0900580 6.0900580 6.0900580 6.0900580 6.0085001 6.0085001 6.0085001 6.0085001 6.0085001 6.0085001 6.0085001 6.3307402 6.3307402 6.3307402 6.3307402 6.3307402 6.3307402 6.3307402 6.2527124 6.2527124 6.2527124 6.2527124 6.2527124 6.2527124 6.2527124 8.3844930 8.3844930 8.3844930 8.3844930 8.3844930 8.3844930 8.3844930 0.8185131 0.8185131 0.8185131 0.8185131 0.8185131 0.8185131 0.8185131 0.7666923 0.7666923 0.7666923 0.7666923 0.7666923 0.7666923 0.7666923 0.8475239 0.8475239 0.8475239 0.8475239 0.8475239 0.8475239 0.8475239 0.8388404 0.8388404 0.8388404 0.8388404 0.8388404 0.8388404 0.8388404 0.8898176 0.8898176 0.8898176 0.8898176 0.8898176 0.8898176 0.8898176 0.8425838 0.8425838 0.8425838 0.8425838 0.8425838 0.8425838 0.8425838 0.7195418 0.7195418 0.7195418 0.7195418 0.7195418 0.7195418 0.7195418 7.2287526 7.2287526 7.2287526 7.2287526 7.2287526 7.2287526 7.2287526 5.9646951 5.9646951 5.9646951 5.9646951 5.9646951 5.9646951 5.9646951 5.2305428 5.2305428 5.2305428 5.2305428 5.2305428 5.2305428 5.2305428 7.9911117 7.9911117 7.9911117 7.9911117 7.9911117 7.9911117 7.9911117 6.3723506 6.3723506 6.3723506 6.3723506 6.3723506 6.3723506 6.3723506 5.9784128 5.9784128 5.9784128 5.9784128 5.9784128 5.9784128 5.9784128 6.3014161 6.3014161 6.3014161 6.3014161 6.3014161 6.3014161 6.3014161 8.4332538 8.4332538 8.4332538 8.4332538 8.4332538 8.4332538 8.4332538 0.7961734 0.7961734 0.7961734 0.7961734 0.7961734 0.7961734 0.7961734 0.8340594 0.8340594 0.8340594 0.8340594 0.8340594 0.8340594 0.8340594 0.8327540 0.8327540 0.8327540 0.8327540 0.8327540 0.8327540 0.8327540 0.8377048 0.8377048 0.8377048 0.8377048 0.8377048 0.8377048 0.8377048 0.8038008 0.8038008 0.8038008 0.8038008 0.8038008 0.8038008 0.8038008 0.8452772 0.8452772 0.8452772 0.8452772 0.8452772 0.8452772 0.8452772 0.6689037 0.6689037 0.6689037 0.6689037 0.6689037 0.6689037 0.6689037 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 583.06 TCPU 577.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 593.21 TCPU 587.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 593.81 TCPU 587.80 NUMERICALLY INTEGRATED DENSITY 1049.9952181237 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 596.25 TCPU 590.23 CYC 36 ETOT(AU) -7.047401499124E+03 DETOT 8.36E-03 tst 7.70E-08 PX 3.55E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 597.39 TCPU 591.37 DIIS TEST: 0.50634E+01 AT SCF CYCLE 36 - DIIS ACTIVE - HISTORY: 36 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 598.68 TCPU 592.66 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7533507E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7533507E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5375817E-01 AU INDIRECT ENERGY BAND GAP: 0.5871 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5375817E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 598.82 TCPU 592.79 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0947134 8.0947134 8.0947134 8.0947134 8.0947134 8.0947134 8.0947134 6.3633086 6.3633086 6.3633086 6.3633086 6.3633086 6.3633086 6.3633086 5.7163702 5.7163702 5.7163702 5.7163702 5.7163702 5.7163702 5.7163702 8.2959328 8.2959328 8.2959328 8.2959328 8.2959328 8.2959328 8.2959328 0.7802811 0.7802811 0.7802811 0.7802811 0.7802811 0.7802811 0.7802811 0.8692955 0.8692955 0.8692955 0.8692955 0.8692955 0.8692955 0.8692955 0.8703500 0.8703500 0.8703500 0.8703500 0.8703500 0.8703500 0.8703500 5.5950113 5.5950113 5.5950113 5.5950113 5.5950113 5.5950113 5.5950113 8.2890556 8.2890556 8.2890556 8.2890556 8.2890556 8.2890556 8.2890556 7.2150574 7.2150574 7.2150574 7.2150574 7.2150574 7.2150574 7.2150574 6.0894298 6.0894298 6.0894298 6.0894298 6.0894298 6.0894298 6.0894298 6.0084765 6.0084765 6.0084765 6.0084765 6.0084765 6.0084765 6.0084765 6.3306045 6.3306045 6.3306045 6.3306045 6.3306045 6.3306045 6.3306045 6.2527132 6.2527132 6.2527132 6.2527132 6.2527132 6.2527132 6.2527132 8.3844659 8.3844659 8.3844659 8.3844659 8.3844659 8.3844659 8.3844659 0.8187512 0.8187512 0.8187512 0.8187512 0.8187512 0.8187512 0.8187512 0.7668878 0.7668878 0.7668878 0.7668878 0.7668878 0.7668878 0.7668878 0.8475986 0.8475986 0.8475986 0.8475986 0.8475986 0.8475986 0.8475986 0.8388817 0.8388817 0.8388817 0.8388817 0.8388817 0.8388817 0.8388817 0.8897565 0.8897565 0.8897565 0.8897565 0.8897565 0.8897565 0.8897565 0.8425350 0.8425350 0.8425350 0.8425350 0.8425350 0.8425350 0.8425350 0.7195553 0.7195553 0.7195553 0.7195553 0.7195553 0.7195553 0.7195553 7.2286757 7.2286757 7.2286757 7.2286757 7.2286757 7.2286757 7.2286757 5.9653005 5.9653005 5.9653005 5.9653005 5.9653005 5.9653005 5.9653005 5.2319024 5.2319024 5.2319024 5.2319024 5.2319024 5.2319024 5.2319024 7.9913675 7.9913675 7.9913675 7.9913675 7.9913675 7.9913675 7.9913675 6.3722326 6.3722326 6.3722326 6.3722326 6.3722326 6.3722326 6.3722326 5.9782717 5.9782717 5.9782717 5.9782717 5.9782717 5.9782717 5.9782717 6.3021839 6.3021839 6.3021839 6.3021839 6.3021839 6.3021839 6.3021839 8.4332496 8.4332496 8.4332496 8.4332496 8.4332496 8.4332496 8.4332496 0.7959685 0.7959685 0.7959685 0.7959685 0.7959685 0.7959685 0.7959685 0.8340423 0.8340423 0.8340423 0.8340423 0.8340423 0.8340423 0.8340423 0.8326821 0.8326821 0.8326821 0.8326821 0.8326821 0.8326821 0.8326821 0.8375903 0.8375903 0.8375903 0.8375903 0.8375903 0.8375903 0.8375903 0.8035738 0.8035738 0.8035738 0.8035738 0.8035738 0.8035738 0.8035738 0.8450910 0.8450910 0.8450910 0.8450910 0.8450910 0.8450910 0.8450910 0.6688361 0.6688361 0.6688361 0.6688361 0.6688361 0.6688361 0.6688361 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 598.84 TCPU 592.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 608.99 TCPU 602.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 609.58 TCPU 603.52 NUMERICALLY INTEGRATED DENSITY 1049.9952154887 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 612.08 TCPU 606.00 CYC 37 ETOT(AU) -7.047410384358E+03 DETOT -8.89E-03 tst 9.94E-08 PX 2.51E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 613.14 TCPU 607.06 DIIS TEST: 0.50378E+01 AT SCF CYCLE 37 - DIIS ACTIVE - HISTORY: 37 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 614.42 TCPU 608.33 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7444530E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5481523E-01 AU DIRECT ENERGY BAND GAP: 0.5342 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 614.55 TCPU 608.47 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0911163 8.0911163 8.0911163 8.0911163 8.0911163 8.0911163 8.0911163 6.3627037 6.3627037 6.3627037 6.3627037 6.3627037 6.3627037 6.3627037 5.7165393 5.7165393 5.7165393 5.7165393 5.7165393 5.7165393 5.7165393 8.2945141 8.2945141 8.2945141 8.2945141 8.2945141 8.2945141 8.2945141 0.7809760 0.7809760 0.7809760 0.7809760 0.7809760 0.7809760 0.7809760 0.8693870 0.8693870 0.8693870 0.8693870 0.8693870 0.8693870 0.8693870 0.8705755 0.8705755 0.8705755 0.8705755 0.8705755 0.8705755 0.8705755 5.5934325 5.5934325 5.5934325 5.5934325 5.5934325 5.5934325 5.5934325 8.2881909 8.2881909 8.2881909 8.2881909 8.2881909 8.2881909 8.2881909 7.2162024 7.2162024 7.2162024 7.2162024 7.2162024 7.2162024 7.2162024 6.0920967 6.0920967 6.0920967 6.0920967 6.0920967 6.0920967 6.0920967 6.0073145 6.0073145 6.0073145 6.0073145 6.0073145 6.0073145 6.0073145 6.3318647 6.3318647 6.3318647 6.3318647 6.3318647 6.3318647 6.3318647 6.2523469 6.2523469 6.2523469 6.2523469 6.2523469 6.2523469 6.2523469 8.3842923 8.3842923 8.3842923 8.3842923 8.3842923 8.3842923 8.3842923 0.8183764 0.8183764 0.8183764 0.8183764 0.8183764 0.8183764 0.8183764 0.7673984 0.7673984 0.7673984 0.7673984 0.7673984 0.7673984 0.7673984 0.8475095 0.8475095 0.8475095 0.8475095 0.8475095 0.8475095 0.8475095 0.8384087 0.8384087 0.8384087 0.8384087 0.8384087 0.8384087 0.8384087 0.8895203 0.8895203 0.8895203 0.8895203 0.8895203 0.8895203 0.8895203 0.8423131 0.8423131 0.8423131 0.8423131 0.8423131 0.8423131 0.8423131 0.7196043 0.7196043 0.7196043 0.7196043 0.7196043 0.7196043 0.7196043 7.2288407 7.2288407 7.2288407 7.2288407 7.2288407 7.2288407 7.2288407 5.9646824 5.9646824 5.9646824 5.9646824 5.9646824 5.9646824 5.9646824 5.2370795 5.2370795 5.2370795 5.2370795 5.2370795 5.2370795 5.2370795 7.9921205 7.9921205 7.9921205 7.9921205 7.9921205 7.9921205 7.9921205 6.3727997 6.3727997 6.3727997 6.3727997 6.3727997 6.3727997 6.3727997 5.9784601 5.9784601 5.9784601 5.9784601 5.9784601 5.9784601 5.9784601 6.3002021 6.3002021 6.3002021 6.3002021 6.3002021 6.3002021 6.3002021 8.4328677 8.4328677 8.4328677 8.4328677 8.4328677 8.4328677 8.4328677 0.7959574 0.7959574 0.7959574 0.7959574 0.7959574 0.7959574 0.7959574 0.8339597 0.8339597 0.8339597 0.8339597 0.8339597 0.8339597 0.8339597 0.8326099 0.8326099 0.8326099 0.8326099 0.8326099 0.8326099 0.8326099 0.8375644 0.8375644 0.8375644 0.8375644 0.8375644 0.8375644 0.8375644 0.8038154 0.8038154 0.8038154 0.8038154 0.8038154 0.8038154 0.8038154 0.8453193 0.8453193 0.8453193 0.8453193 0.8453193 0.8453193 0.8453193 0.6690374 0.6690374 0.6690374 0.6690374 0.6690374 0.6690374 0.6690374 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 614.57 TCPU 608.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 624.73 TCPU 618.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 625.32 TCPU 619.20 NUMERICALLY INTEGRATED DENSITY 1049.9952027003 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 627.83 TCPU 621.70 CYC 38 ETOT(AU) -7.047435635832E+03 DETOT -2.53E-02 tst 7.41E-07 PX 6.44E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 628.78 TCPU 622.65 DIIS TEST: 0.49655E+01 AT SCF CYCLE 38 - DIIS ACTIVE - HISTORY: 38 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 630.14 TCPU 624.00 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7478727E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7478727E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5450362E-01 AU INDIRECT ENERGY BAND GAP: 0.5519 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 630.28 TCPU 624.14 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0924685 8.0924685 8.0924685 8.0924685 8.0924685 8.0924685 8.0924685 6.3631007 6.3631007 6.3631007 6.3631007 6.3631007 6.3631007 6.3631007 5.7165283 5.7165283 5.7165283 5.7165283 5.7165283 5.7165283 5.7165283 8.2942069 8.2942069 8.2942069 8.2942069 8.2942069 8.2942069 8.2942069 0.7807741 0.7807741 0.7807741 0.7807741 0.7807741 0.7807741 0.7807741 0.8695082 0.8695082 0.8695082 0.8695082 0.8695082 0.8695082 0.8695082 0.8704260 0.8704260 0.8704260 0.8704260 0.8704260 0.8704260 0.8704260 5.5957760 5.5957760 5.5957760 5.5957760 5.5957760 5.5957760 5.5957760 8.2882679 8.2882679 8.2882679 8.2882679 8.2882679 8.2882679 8.2882679 7.2161271 7.2161271 7.2161271 7.2161271 7.2161271 7.2161271 7.2161271 6.0890527 6.0890527 6.0890527 6.0890527 6.0890527 6.0890527 6.0890527 6.0086082 6.0086082 6.0086082 6.0086082 6.0086082 6.0086082 6.0086082 6.3300111 6.3300111 6.3300111 6.3300111 6.3300111 6.3300111 6.3300111 6.2534347 6.2534347 6.2534347 6.2534347 6.2534347 6.2534347 6.2534347 8.3843193 8.3843193 8.3843193 8.3843193 8.3843193 8.3843193 8.3843193 0.8187277 0.8187277 0.8187277 0.8187277 0.8187277 0.8187277 0.8187277 0.7674469 0.7674469 0.7674469 0.7674469 0.7674469 0.7674469 0.7674469 0.8479325 0.8479325 0.8479325 0.8479325 0.8479325 0.8479325 0.8479325 0.8386471 0.8386471 0.8386471 0.8386471 0.8386471 0.8386471 0.8386471 0.8894784 0.8894784 0.8894784 0.8894784 0.8894784 0.8894784 0.8894784 0.8423898 0.8423898 0.8423898 0.8423898 0.8423898 0.8423898 0.8423898 0.7196612 0.7196612 0.7196612 0.7196612 0.7196612 0.7196612 0.7196612 7.2269656 7.2269656 7.2269656 7.2269656 7.2269656 7.2269656 7.2269656 5.9662623 5.9662623 5.9662623 5.9662623 5.9662623 5.9662623 5.9662623 5.2343495 5.2343495 5.2343495 5.2343495 5.2343495 5.2343495 5.2343495 7.9927726 7.9927726 7.9927726 7.9927726 7.9927726 7.9927726 7.9927726 6.3714318 6.3714318 6.3714318 6.3714318 6.3714318 6.3714318 6.3714318 5.9786127 5.9786127 5.9786127 5.9786127 5.9786127 5.9786127 5.9786127 6.3021667 6.3021667 6.3021667 6.3021667 6.3021667 6.3021667 6.3021667 8.4330148 8.4330148 8.4330148 8.4330148 8.4330148 8.4330148 8.4330148 0.7955558 0.7955558 0.7955558 0.7955558 0.7955558 0.7955558 0.7955558 0.8343055 0.8343055 0.8343055 0.8343055 0.8343055 0.8343055 0.8343055 0.8325111 0.8325111 0.8325111 0.8325111 0.8325111 0.8325111 0.8325111 0.8375548 0.8375548 0.8375548 0.8375548 0.8375548 0.8375548 0.8375548 0.8034879 0.8034879 0.8034879 0.8034879 0.8034879 0.8034879 0.8034879 0.8452928 0.8452928 0.8452928 0.8452928 0.8452928 0.8452928 0.8452928 0.6688227 0.6688227 0.6688227 0.6688227 0.6688227 0.6688227 0.6688227 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 630.30 TCPU 624.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 640.44 TCPU 634.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 641.05 TCPU 634.88 NUMERICALLY INTEGRATED DENSITY 1049.9952107034 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 643.55 TCPU 637.37 CYC 39 ETOT(AU) -7.047427616819E+03 DETOT 8.02E-03 tst 8.57E-08 PX 6.10E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 644.86 TCPU 638.67 DIIS TEST: 0.49844E+01 AT SCF CYCLE 39 - DIIS ACTIVE - HISTORY: 39 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 646.24 TCPU 640.05 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7552297E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5392162E-01 AU DIRECT ENERGY BAND GAP: 0.5878 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 646.38 TCPU 640.18 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0932320 8.0932320 8.0932320 8.0932320 8.0932320 8.0932320 8.0932320 6.3651884 6.3651884 6.3651884 6.3651884 6.3651884 6.3651884 6.3651884 5.7171679 5.7171679 5.7171679 5.7171679 5.7171679 5.7171679 5.7171679 8.2954534 8.2954534 8.2954534 8.2954534 8.2954534 8.2954534 8.2954534 0.7803226 0.7803226 0.7803226 0.7803226 0.7803226 0.7803226 0.7803226 0.8682333 0.8682333 0.8682333 0.8682333 0.8682333 0.8682333 0.8682333 0.8701626 0.8701626 0.8701626 0.8701626 0.8701626 0.8701626 0.8701626 5.5975168 5.5975168 5.5975168 5.5975168 5.5975168 5.5975168 5.5975168 8.2894952 8.2894952 8.2894952 8.2894952 8.2894952 8.2894952 8.2894952 7.2161121 7.2161121 7.2161121 7.2161121 7.2161121 7.2161121 7.2161121 6.0881744 6.0881744 6.0881744 6.0881744 6.0881744 6.0881744 6.0881744 6.0094087 6.0094087 6.0094087 6.0094087 6.0094087 6.0094087 6.0094087 6.3281910 6.3281910 6.3281910 6.3281910 6.3281910 6.3281910 6.3281910 6.2541219 6.2541219 6.2541219 6.2541219 6.2541219 6.2541219 6.2541219 8.3842493 8.3842493 8.3842493 8.3842493 8.3842493 8.3842493 8.3842493 0.8184402 0.8184402 0.8184402 0.8184402 0.8184402 0.8184402 0.8184402 0.7675858 0.7675858 0.7675858 0.7675858 0.7675858 0.7675858 0.7675858 0.8487093 0.8487093 0.8487093 0.8487093 0.8487093 0.8487093 0.8487093 0.8382666 0.8382666 0.8382666 0.8382666 0.8382666 0.8382666 0.8382666 0.8891214 0.8891214 0.8891214 0.8891214 0.8891214 0.8891214 0.8891214 0.8427322 0.8427322 0.8427322 0.8427322 0.8427322 0.8427322 0.8427322 0.7195458 0.7195458 0.7195458 0.7195458 0.7195458 0.7195458 0.7195458 7.2245048 7.2245048 7.2245048 7.2245048 7.2245048 7.2245048 7.2245048 5.9664432 5.9664432 5.9664432 5.9664432 5.9664432 5.9664432 5.9664432 5.2316032 5.2316032 5.2316032 5.2316032 5.2316032 5.2316032 5.2316032 7.9930912 7.9930912 7.9930912 7.9930912 7.9930912 7.9930912 7.9930912 6.3704615 6.3704615 6.3704615 6.3704615 6.3704615 6.3704615 6.3704615 5.9789810 5.9789810 5.9789810 5.9789810 5.9789810 5.9789810 5.9789810 6.3032993 6.3032993 6.3032993 6.3032993 6.3032993 6.3032993 6.3032993 8.4333240 8.4333240 8.4333240 8.4333240 8.4333240 8.4333240 8.4333240 0.7955354 0.7955354 0.7955354 0.7955354 0.7955354 0.7955354 0.7955354 0.8341659 0.8341659 0.8341659 0.8341659 0.8341659 0.8341659 0.8341659 0.8325529 0.8325529 0.8325529 0.8325529 0.8325529 0.8325529 0.8325529 0.8374261 0.8374261 0.8374261 0.8374261 0.8374261 0.8374261 0.8374261 0.8035919 0.8035919 0.8035919 0.8035919 0.8035919 0.8035919 0.8035919 0.8449409 0.8449409 0.8449409 0.8449409 0.8449409 0.8449409 0.8449409 0.6686478 0.6686478 0.6686478 0.6686478 0.6686478 0.6686478 0.6686478 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 646.40 TCPU 640.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 656.54 TCPU 650.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 657.14 TCPU 650.91 NUMERICALLY INTEGRATED DENSITY 1049.9952135790 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 659.64 TCPU 653.41 CYC 40 ETOT(AU) -7.047415433799E+03 DETOT 1.22E-02 tst 1.80E-07 PX 2.30E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 660.69 TCPU 654.44 DIIS TEST: 0.50125E+01 AT SCF CYCLE 40 - DIIS ACTIVE - HISTORY: 40 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 661.91 TCPU 655.66 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7715518E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7715519E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5208476E-01 AU INDIRECT ENERGY BAND GAP: 0.6822 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5208476E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 662.05 TCPU 655.80 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0980284 8.0980284 8.0980284 8.0980284 8.0980284 8.0980284 8.0980284 6.3644583 6.3644583 6.3644583 6.3644583 6.3644583 6.3644583 6.3644583 5.7171117 5.7171117 5.7171117 5.7171117 5.7171117 5.7171117 5.7171117 8.2990366 8.2990366 8.2990366 8.2990366 8.2990366 8.2990366 8.2990366 0.7794988 0.7794988 0.7794988 0.7794988 0.7794988 0.7794988 0.7794988 0.8688399 0.8688399 0.8688399 0.8688399 0.8688399 0.8688399 0.8688399 0.8691924 0.8691924 0.8691924 0.8691924 0.8691924 0.8691924 0.8691924 5.5972497 5.5972497 5.5972497 5.5972497 5.5972497 5.5972497 5.5972497 8.2912816 8.2912816 8.2912816 8.2912816 8.2912816 8.2912816 8.2912816 7.2153967 7.2153967 7.2153967 7.2153967 7.2153967 7.2153967 7.2153967 6.0867851 6.0867851 6.0867851 6.0867851 6.0867851 6.0867851 6.0867851 6.0098606 6.0098606 6.0098606 6.0098606 6.0098606 6.0098606 6.0098606 6.3309819 6.3309819 6.3309819 6.3309819 6.3309819 6.3309819 6.3309819 6.2521668 6.2521668 6.2521668 6.2521668 6.2521668 6.2521668 6.2521668 8.3836816 8.3836816 8.3836816 8.3836816 8.3836816 8.3836816 8.3836816 0.8185791 0.8185791 0.8185791 0.8185791 0.8185791 0.8185791 0.8185791 0.7660582 0.7660582 0.7660582 0.7660582 0.7660582 0.7660582 0.7660582 0.8473377 0.8473377 0.8473377 0.8473377 0.8473377 0.8473377 0.8473377 0.8386717 0.8386717 0.8386717 0.8386717 0.8386717 0.8386717 0.8386717 0.8913208 0.8913208 0.8913208 0.8913208 0.8913208 0.8913208 0.8913208 0.8427105 0.8427105 0.8427105 0.8427105 0.8427105 0.8427105 0.8427105 0.7195757 0.7195757 0.7195757 0.7195757 0.7195757 0.7195757 0.7195757 7.2250442 7.2250442 7.2250442 7.2250442 7.2250442 7.2250442 7.2250442 5.9634605 5.9634605 5.9634605 5.9634605 5.9634605 5.9634605 5.9634605 5.2272041 5.2272041 5.2272041 5.2272041 5.2272041 5.2272041 5.2272041 7.9910687 7.9910687 7.9910687 7.9910687 7.9910687 7.9910687 7.9910687 6.3718562 6.3718562 6.3718562 6.3718562 6.3718562 6.3718562 6.3718562 5.9782158 5.9782158 5.9782158 5.9782158 5.9782158 5.9782158 5.9782158 6.3028244 6.3028244 6.3028244 6.3028244 6.3028244 6.3028244 6.3028244 8.4335829 8.4335829 8.4335829 8.4335829 8.4335829 8.4335829 8.4335829 0.7963281 0.7963281 0.7963281 0.7963281 0.7963281 0.7963281 0.7963281 0.8342779 0.8342779 0.8342779 0.8342779 0.8342779 0.8342779 0.8342779 0.8325016 0.8325016 0.8325016 0.8325016 0.8325016 0.8325016 0.8325016 0.8378508 0.8378508 0.8378508 0.8378508 0.8378508 0.8378508 0.8378508 0.8040525 0.8040525 0.8040525 0.8040525 0.8040525 0.8040525 0.8040525 0.8450677 0.8450677 0.8450677 0.8450677 0.8450677 0.8450677 0.8450677 0.6688410 0.6688410 0.6688410 0.6688410 0.6688410 0.6688410 0.6688410 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 662.07 TCPU 655.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 672.21 TCPU 665.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 672.82 TCPU 666.53 NUMERICALLY INTEGRATED DENSITY 1049.9952230792 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 675.32 TCPU 669.02 CYC 41 ETOT(AU) -7.047381060303E+03 DETOT 3.44E-02 tst 1.86E-06 PX 1.52E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 676.49 TCPU 670.18 DIIS TEST: 0.51114E+01 AT SCF CYCLE 41 - DIIS ACTIVE - HISTORY: 41 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 678.10 TCPU 671.79 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7715142E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7715142E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5189588E-01 AU INDIRECT ENERGY BAND GAP: 0.6872 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5189588E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 678.23 TCPU 671.92 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0977393 8.0977393 8.0977393 8.0977393 8.0977393 8.0977393 8.0977393 6.3646506 6.3646506 6.3646506 6.3646506 6.3646506 6.3646506 6.3646506 5.7171733 5.7171733 5.7171733 5.7171733 5.7171733 5.7171733 5.7171733 8.2999179 8.2999179 8.2999179 8.2999179 8.2999179 8.2999179 8.2999179 0.7794820 0.7794820 0.7794820 0.7794820 0.7794820 0.7794820 0.7794820 0.8685599 0.8685599 0.8685599 0.8685599 0.8685599 0.8685599 0.8685599 0.8693000 0.8693000 0.8693000 0.8693000 0.8693000 0.8693000 0.8693000 5.5967343 5.5967343 5.5967343 5.5967343 5.5967343 5.5967343 5.5967343 8.2916922 8.2916922 8.2916922 8.2916922 8.2916922 8.2916922 8.2916922 7.2152498 7.2152498 7.2152498 7.2152498 7.2152498 7.2152498 7.2152498 6.0877104 6.0877104 6.0877104 6.0877104 6.0877104 6.0877104 6.0877104 6.0096900 6.0096900 6.0096900 6.0096900 6.0096900 6.0096900 6.0096900 6.3299320 6.3299320 6.3299320 6.3299320 6.3299320 6.3299320 6.3299320 6.2526327 6.2526327 6.2526327 6.2526327 6.2526327 6.2526327 6.2526327 8.3837957 8.3837957 8.3837957 8.3837957 8.3837957 8.3837957 8.3837957 0.8184701 0.8184701 0.8184701 0.8184701 0.8184701 0.8184701 0.8184701 0.7660056 0.7660056 0.7660056 0.7660056 0.7660056 0.7660056 0.7660056 0.8475326 0.8475326 0.8475326 0.8475326 0.8475326 0.8475326 0.8475326 0.8388864 0.8388864 0.8388864 0.8388864 0.8388864 0.8388864 0.8388864 0.8907773 0.8907773 0.8907773 0.8907773 0.8907773 0.8907773 0.8907773 0.8425949 0.8425949 0.8425949 0.8425949 0.8425949 0.8425949 0.8425949 0.7195921 0.7195921 0.7195921 0.7195921 0.7195921 0.7195921 0.7195921 7.2255457 7.2255457 7.2255457 7.2255457 7.2255457 7.2255457 7.2255457 5.9637990 5.9637990 5.9637990 5.9637990 5.9637990 5.9637990 5.9637990 5.2262532 5.2262532 5.2262532 5.2262532 5.2262532 5.2262532 5.2262532 7.9909085 7.9909085 7.9909085 7.9909085 7.9909085 7.9909085 7.9909085 6.3718335 6.3718335 6.3718335 6.3718335 6.3718335 6.3718335 6.3718335 5.9780132 5.9780132 5.9780132 5.9780132 5.9780132 5.9780132 5.9780132 6.3030351 6.3030351 6.3030351 6.3030351 6.3030351 6.3030351 6.3030351 8.4337111 8.4337111 8.4337111 8.4337111 8.4337111 8.4337111 8.4337111 0.7964752 0.7964752 0.7964752 0.7964752 0.7964752 0.7964752 0.7964752 0.8340978 0.8340978 0.8340978 0.8340978 0.8340978 0.8340978 0.8340978 0.8326133 0.8326133 0.8326133 0.8326133 0.8326133 0.8326133 0.8326133 0.8378513 0.8378513 0.8378513 0.8378513 0.8378513 0.8378513 0.8378513 0.8039414 0.8039414 0.8039414 0.8039414 0.8039414 0.8039414 0.8039414 0.8449894 0.8449894 0.8449894 0.8449894 0.8449894 0.8449894 0.8449894 0.6688134 0.6688134 0.6688134 0.6688134 0.6688134 0.6688134 0.6688134 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 678.26 TCPU 671.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 688.41 TCPU 682.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 689.00 TCPU 682.65 NUMERICALLY INTEGRATED DENSITY 1049.9952234989 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 691.44 TCPU 685.09 CYC 42 ETOT(AU) -7.047378929091E+03 DETOT 2.13E-03 tst 2.22E-08 PX 4.94E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 692.73 TCPU 686.37 DIIS TEST: 0.51182E+01 AT SCF CYCLE 42 - DIIS ACTIVE - HISTORY: 42 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 694.16 TCPU 687.80 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7727818E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7727818E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5193039E-01 AU INDIRECT ENERGY BAND GAP: 0.6897 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 694.30 TCPU 687.93 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0983475 8.0983475 8.0983475 8.0983475 8.0983475 8.0983475 8.0983475 6.3644240 6.3644240 6.3644240 6.3644240 6.3644240 6.3644240 6.3644240 5.7171051 5.7171051 5.7171051 5.7171051 5.7171051 5.7171051 5.7171051 8.2994639 8.2994639 8.2994639 8.2994639 8.2994639 8.2994639 8.2994639 0.7793578 0.7793578 0.7793578 0.7793578 0.7793578 0.7793578 0.7793578 0.8684943 0.8684943 0.8684943 0.8684943 0.8684943 0.8684943 0.8684943 0.8693447 0.8693447 0.8693447 0.8693447 0.8693447 0.8693447 0.8693447 5.5966234 5.5966234 5.5966234 5.5966234 5.5966234 5.5966234 5.5966234 8.2915305 8.2915305 8.2915305 8.2915305 8.2915305 8.2915305 8.2915305 7.2154690 7.2154690 7.2154690 7.2154690 7.2154690 7.2154690 7.2154690 6.0883463 6.0883463 6.0883463 6.0883463 6.0883463 6.0883463 6.0883463 6.0094935 6.0094935 6.0094935 6.0094935 6.0094935 6.0094935 6.0094935 6.3291870 6.3291870 6.3291870 6.3291870 6.3291870 6.3291870 6.3291870 6.2533629 6.2533629 6.2533629 6.2533629 6.2533629 6.2533629 6.2533629 8.3837696 8.3837696 8.3837696 8.3837696 8.3837696 8.3837696 8.3837696 0.8183214 0.8183214 0.8183214 0.8183214 0.8183214 0.8183214 0.8183214 0.7660190 0.7660190 0.7660190 0.7660190 0.7660190 0.7660190 0.7660190 0.8476522 0.8476522 0.8476522 0.8476522 0.8476522 0.8476522 0.8476522 0.8390156 0.8390156 0.8390156 0.8390156 0.8390156 0.8390156 0.8390156 0.8906389 0.8906389 0.8906389 0.8906389 0.8906389 0.8906389 0.8906389 0.8424968 0.8424968 0.8424968 0.8424968 0.8424968 0.8424968 0.8424968 0.7196460 0.7196460 0.7196460 0.7196460 0.7196460 0.7196460 0.7196460 7.2251829 7.2251829 7.2251829 7.2251829 7.2251829 7.2251829 7.2251829 5.9641995 5.9641995 5.9641995 5.9641995 5.9641995 5.9641995 5.9641995 5.2263109 5.2263109 5.2263109 5.2263109 5.2263109 5.2263109 5.2263109 7.9909424 7.9909424 7.9909424 7.9909424 7.9909424 7.9909424 7.9909424 6.3718969 6.3718969 6.3718969 6.3718969 6.3718969 6.3718969 6.3718969 5.9778562 5.9778562 5.9778562 5.9778562 5.9778562 5.9778562 5.9778562 6.3031771 6.3031771 6.3031771 6.3031771 6.3031771 6.3031771 6.3031771 8.4336869 8.4336869 8.4336869 8.4336869 8.4336869 8.4336869 8.4336869 0.7963760 0.7963760 0.7963760 0.7963760 0.7963760 0.7963760 0.7963760 0.8340908 0.8340908 0.8340908 0.8340908 0.8340908 0.8340908 0.8340908 0.8325518 0.8325518 0.8325518 0.8325518 0.8325518 0.8325518 0.8325518 0.8378593 0.8378593 0.8378593 0.8378593 0.8378593 0.8378593 0.8378593 0.8039051 0.8039051 0.8039051 0.8039051 0.8039051 0.8039051 0.8039051 0.8450089 0.8450089 0.8450089 0.8450089 0.8450089 0.8450089 0.8450089 0.6688460 0.6688460 0.6688460 0.6688460 0.6688460 0.6688460 0.6688460 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 694.32 TCPU 687.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 704.47 TCPU 698.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 705.07 TCPU 698.66 NUMERICALLY INTEGRATED DENSITY 1049.9952240844 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 707.56 TCPU 701.14 CYC 43 ETOT(AU) -7.047378117986E+03 DETOT 8.11E-04 tst 1.43E-08 PX 9.62E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 708.58 TCPU 702.17 DIIS TEST: 0.51223E+01 AT SCF CYCLE 43 - DIIS ACTIVE - HISTORY: 43 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 709.88 TCPU 703.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7715611E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7715611E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5255733E-01 AU INDIRECT ENERGY BAND GAP: 0.6694 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5255733E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 710.02 TCPU 703.60 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0978472 8.0978472 8.0978472 8.0978472 8.0978472 8.0978472 8.0978472 6.3630778 6.3630778 6.3630778 6.3630778 6.3630778 6.3630778 6.3630778 5.7174235 5.7174235 5.7174235 5.7174235 5.7174235 5.7174235 5.7174235 8.3000084 8.3000084 8.3000084 8.3000084 8.3000084 8.3000084 8.3000084 0.7792829 0.7792829 0.7792829 0.7792829 0.7792829 0.7792829 0.7792829 0.8685301 0.8685301 0.8685301 0.8685301 0.8685301 0.8685301 0.8685301 0.8692820 0.8692820 0.8692820 0.8692820 0.8692820 0.8692820 0.8692820 5.5958412 5.5958412 5.5958412 5.5958412 5.5958412 5.5958412 5.5958412 8.2917634 8.2917634 8.2917634 8.2917634 8.2917634 8.2917634 8.2917634 7.2153416 7.2153416 7.2153416 7.2153416 7.2153416 7.2153416 7.2153416 6.0910949 6.0910949 6.0910949 6.0910949 6.0910949 6.0910949 6.0910949 6.0080410 6.0080410 6.0080410 6.0080410 6.0080410 6.0080410 6.0080410 6.3262624 6.3262624 6.3262624 6.3262624 6.3262624 6.3262624 6.3262624 6.2549869 6.2549869 6.2549869 6.2549869 6.2549869 6.2549869 6.2549869 8.3833797 8.3833797 8.3833797 8.3833797 8.3833797 8.3833797 8.3833797 0.8179136 0.8179136 0.8179136 0.8179136 0.8179136 0.8179136 0.8179136 0.7662869 0.7662869 0.7662869 0.7662869 0.7662869 0.7662869 0.7662869 0.8480845 0.8480845 0.8480845 0.8480845 0.8480845 0.8480845 0.8480845 0.8396649 0.8396649 0.8396649 0.8396649 0.8396649 0.8396649 0.8396649 0.8910645 0.8910645 0.8910645 0.8910645 0.8910645 0.8910645 0.8910645 0.8418733 0.8418733 0.8418733 0.8418733 0.8418733 0.8418733 0.8418733 0.7199687 0.7199687 0.7199687 0.7199687 0.7199687 0.7199687 0.7199687 7.2241608 7.2241608 7.2241608 7.2241608 7.2241608 7.2241608 7.2241608 5.9661921 5.9661921 5.9661921 5.9661921 5.9661921 5.9661921 5.9661921 5.2274012 5.2274012 5.2274012 5.2274012 5.2274012 5.2274012 5.2274012 7.9914484 7.9914484 7.9914484 7.9914484 7.9914484 7.9914484 7.9914484 6.3724930 6.3724930 6.3724930 6.3724930 6.3724930 6.3724930 6.3724930 5.9767034 5.9767034 5.9767034 5.9767034 5.9767034 5.9767034 5.9767034 6.3034800 6.3034800 6.3034800 6.3034800 6.3034800 6.3034800 6.3034800 8.4336153 8.4336153 8.4336153 8.4336153 8.4336153 8.4336153 8.4336153 0.7957058 0.7957058 0.7957058 0.7957058 0.7957058 0.7957058 0.7957058 0.8340785 0.8340785 0.8340785 0.8340785 0.8340785 0.8340785 0.8340785 0.8321155 0.8321155 0.8321155 0.8321155 0.8321155 0.8321155 0.8321155 0.8379494 0.8379494 0.8379494 0.8379494 0.8379494 0.8379494 0.8379494 0.8037532 0.8037532 0.8037532 0.8037532 0.8037532 0.8037532 0.8037532 0.8449646 0.8449646 0.8449646 0.8449646 0.8449646 0.8449646 0.8449646 0.6689197 0.6689197 0.6689197 0.6689197 0.6689197 0.6689197 0.6689197 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 710.04 TCPU 703.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 720.19 TCPU 713.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 720.80 TCPU 714.34 NUMERICALLY INTEGRATED DENSITY 1049.9952256732 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 723.31 TCPU 716.84 CYC 44 ETOT(AU) -7.047385815777E+03 DETOT -7.70E-03 tst 6.56E-08 PX 3.35E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 724.50 TCPU 718.02 DIIS TEST: 0.51006E+01 AT SCF CYCLE 44 - DIIS ACTIVE - HISTORY: 44 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 725.92 TCPU 719.43 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7673823E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7673823E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5277441E-01 AU INDIRECT ENERGY BAND GAP: 0.6521 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 726.06 TCPU 719.57 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0961856 8.0961856 8.0961856 8.0961856 8.0961856 8.0961856 8.0961856 6.3633202 6.3633202 6.3633202 6.3633202 6.3633202 6.3633202 6.3633202 5.7178355 5.7178355 5.7178355 5.7178355 5.7178355 5.7178355 5.7178355 8.2999337 8.2999337 8.2999337 8.2999337 8.2999337 8.2999337 8.2999337 0.7796815 0.7796815 0.7796815 0.7796815 0.7796815 0.7796815 0.7796815 0.8682828 0.8682828 0.8682828 0.8682828 0.8682828 0.8682828 0.8682828 0.8695401 0.8695401 0.8695401 0.8695401 0.8695401 0.8695401 0.8695401 5.5960055 5.5960055 5.5960055 5.5960055 5.5960055 5.5960055 5.5960055 8.2911373 8.2911373 8.2911373 8.2911373 8.2911373 8.2911373 8.2911373 7.2155793 7.2155793 7.2155793 7.2155793 7.2155793 7.2155793 7.2155793 6.0902380 6.0902380 6.0902380 6.0902380 6.0902380 6.0902380 6.0902380 6.0089508 6.0089508 6.0089508 6.0089508 6.0089508 6.0089508 6.0089508 6.3271599 6.3271599 6.3271599 6.3271599 6.3271599 6.3271599 6.3271599 6.2542414 6.2542414 6.2542414 6.2542414 6.2542414 6.2542414 6.2542414 8.3834797 8.3834797 8.3834797 8.3834797 8.3834797 8.3834797 8.3834797 0.8179959 0.8179959 0.8179959 0.8179959 0.8179959 0.8179959 0.8179959 0.7661695 0.7661695 0.7661695 0.7661695 0.7661695 0.7661695 0.7661695 0.8480325 0.8480325 0.8480325 0.8480325 0.8480325 0.8480325 0.8480325 0.8395193 0.8395193 0.8395193 0.8395193 0.8395193 0.8395193 0.8395193 0.8904974 0.8904974 0.8904974 0.8904974 0.8904974 0.8904974 0.8904974 0.8420253 0.8420253 0.8420253 0.8420253 0.8420253 0.8420253 0.8420253 0.7198782 0.7198782 0.7198782 0.7198782 0.7198782 0.7198782 0.7198782 7.2247022 7.2247022 7.2247022 7.2247022 7.2247022 7.2247022 7.2247022 5.9656971 5.9656971 5.9656971 5.9656971 5.9656971 5.9656971 5.9656971 5.2287222 5.2287222 5.2287222 5.2287222 5.2287222 5.2287222 5.2287222 7.9915032 7.9915032 7.9915032 7.9915032 7.9915032 7.9915032 7.9915032 6.3720961 6.3720961 6.3720961 6.3720961 6.3720961 6.3720961 6.3720961 5.9770933 5.9770933 5.9770933 5.9770933 5.9770933 5.9770933 5.9770933 6.3036703 6.3036703 6.3036703 6.3036703 6.3036703 6.3036703 6.3036703 8.4335066 8.4335066 8.4335066 8.4335066 8.4335066 8.4335066 8.4335066 0.7956784 0.7956784 0.7956784 0.7956784 0.7956784 0.7956784 0.7956784 0.8342578 0.8342578 0.8342578 0.8342578 0.8342578 0.8342578 0.8342578 0.8320949 0.8320949 0.8320949 0.8320949 0.8320949 0.8320949 0.8320949 0.8379153 0.8379153 0.8379153 0.8379153 0.8379153 0.8379153 0.8379153 0.8034684 0.8034684 0.8034684 0.8034684 0.8034684 0.8034684 0.8034684 0.8449997 0.8449997 0.8449997 0.8449997 0.8449997 0.8449997 0.8449997 0.6689051 0.6689051 0.6689051 0.6689051 0.6689051 0.6689051 0.6689051 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 726.08 TCPU 719.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 736.22 TCPU 729.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 736.82 TCPU 730.30 NUMERICALLY INTEGRATED DENSITY 1049.9952213951 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 739.25 TCPU 732.72 CYC 45 ETOT(AU) -7.047394169471E+03 DETOT -8.35E-03 tst 1.36E-07 PX 2.62E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 740.42 TCPU 733.88 DIIS TEST: 0.50701E+01 AT SCF CYCLE 45 - DIIS ACTIVE - HISTORY: 45 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 741.71 TCPU 735.17 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7591882E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7591882E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5367156E-01 AU INDIRECT ENERGY BAND GAP: 0.6054 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5367156E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 741.84 TCPU 735.30 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0935517 8.0935517 8.0935517 8.0935517 8.0935517 8.0935517 8.0935517 6.3624809 6.3624809 6.3624809 6.3624809 6.3624809 6.3624809 6.3624809 5.7178492 5.7178492 5.7178492 5.7178492 5.7178492 5.7178492 5.7178492 8.2998876 8.2998876 8.2998876 8.2998876 8.2998876 8.2998876 8.2998876 0.7802788 0.7802788 0.7802788 0.7802788 0.7802788 0.7802788 0.7802788 0.8689408 0.8689408 0.8689408 0.8689408 0.8689408 0.8689408 0.8689408 0.8695198 0.8695198 0.8695198 0.8695198 0.8695198 0.8695198 0.8695198 5.5965591 5.5965591 5.5965591 5.5965591 5.5965591 5.5965591 5.5965591 8.2909142 8.2909142 8.2909142 8.2909142 8.2909142 8.2909142 8.2909142 7.2152639 7.2152639 7.2152639 7.2152639 7.2152639 7.2152639 7.2152639 6.0900476 6.0900476 6.0900476 6.0900476 6.0900476 6.0900476 6.0900476 6.0066631 6.0066631 6.0066631 6.0066631 6.0066631 6.0066631 6.0066631 6.3274955 6.3274955 6.3274955 6.3274955 6.3274955 6.3274955 6.3274955 6.2537737 6.2537737 6.2537737 6.2537737 6.2537737 6.2537737 6.2537737 8.3834810 8.3834810 8.3834810 8.3834810 8.3834810 8.3834810 8.3834810 0.8184457 0.8184457 0.8184457 0.8184457 0.8184457 0.8184457 0.8184457 0.7671634 0.7671634 0.7671634 0.7671634 0.7671634 0.7671634 0.7671634 0.8481088 0.8481088 0.8481088 0.8481088 0.8481088 0.8481088 0.8481088 0.8396080 0.8396080 0.8396080 0.8396080 0.8396080 0.8396080 0.8396080 0.8909028 0.8909028 0.8909028 0.8909028 0.8909028 0.8909028 0.8909028 0.8418902 0.8418902 0.8418902 0.8418902 0.8418902 0.8418902 0.8418902 0.7201420 0.7201420 0.7201420 0.7201420 0.7201420 0.7201420 0.7201420 7.2243486 7.2243486 7.2243486 7.2243486 7.2243486 7.2243486 7.2243486 5.9665583 5.9665583 5.9665583 5.9665583 5.9665583 5.9665583 5.9665583 5.2310447 5.2310447 5.2310447 5.2310447 5.2310447 5.2310447 5.2310447 7.9925876 7.9925876 7.9925876 7.9925876 7.9925876 7.9925876 7.9925876 6.3724512 6.3724512 6.3724512 6.3724512 6.3724512 6.3724512 6.3724512 5.9772823 5.9772823 5.9772823 5.9772823 5.9772823 5.9772823 5.9772823 6.3031027 6.3031027 6.3031027 6.3031027 6.3031027 6.3031027 6.3031027 8.4333441 8.4333441 8.4333441 8.4333441 8.4333441 8.4333441 8.4333441 0.7955108 0.7955108 0.7955108 0.7955108 0.7955108 0.7955108 0.7955108 0.8339490 0.8339490 0.8339490 0.8339490 0.8339490 0.8339490 0.8339490 0.8320560 0.8320560 0.8320560 0.8320560 0.8320560 0.8320560 0.8320560 0.8376248 0.8376248 0.8376248 0.8376248 0.8376248 0.8376248 0.8376248 0.8033009 0.8033009 0.8033009 0.8033009 0.8033009 0.8033009 0.8033009 0.8450019 0.8450019 0.8450019 0.8450019 0.8450019 0.8450019 0.8450019 0.6688693 0.6688693 0.6688693 0.6688693 0.6688693 0.6688693 0.6688693 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 741.86 TCPU 735.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 752.02 TCPU 745.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 752.61 TCPU 746.03 NUMERICALLY INTEGRATED DENSITY 1049.9952167549 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 755.11 TCPU 748.52 CYC 46 ETOT(AU) -7.047412452451E+03 DETOT -1.83E-02 tst 3.47E-07 PX 7.20E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 756.56 TCPU 749.96 DIIS TEST: 0.50158E+01 AT SCF CYCLE 46 - DIIS ACTIVE - HISTORY: 46 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 757.89 TCPU 751.28 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7572298E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7572298E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5398106E-01 AU INDIRECT ENERGY BAND GAP: 0.5916 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 758.03 TCPU 751.42 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0928151 8.0928151 8.0928151 8.0928151 8.0928151 8.0928151 8.0928151 6.3621801 6.3621801 6.3621801 6.3621801 6.3621801 6.3621801 6.3621801 5.7184549 5.7184549 5.7184549 5.7184549 5.7184549 5.7184549 5.7184549 8.2999268 8.2999268 8.2999268 8.2999268 8.2999268 8.2999268 8.2999268 0.7803246 0.7803246 0.7803246 0.7803246 0.7803246 0.7803246 0.7803246 0.8689103 0.8689103 0.8689103 0.8689103 0.8689103 0.8689103 0.8689103 0.8694206 0.8694206 0.8694206 0.8694206 0.8694206 0.8694206 0.8694206 5.5954079 5.5954079 5.5954079 5.5954079 5.5954079 5.5954079 5.5954079 8.2907486 8.2907486 8.2907486 8.2907486 8.2907486 8.2907486 8.2907486 7.2154522 7.2154522 7.2154522 7.2154522 7.2154522 7.2154522 7.2154522 6.0902628 6.0902628 6.0902628 6.0902628 6.0902628 6.0902628 6.0902628 6.0085789 6.0085789 6.0085789 6.0085789 6.0085789 6.0085789 6.0085789 6.3267847 6.3267847 6.3267847 6.3267847 6.3267847 6.3267847 6.3267847 6.2533440 6.2533440 6.2533440 6.2533440 6.2533440 6.2533440 6.2533440 8.3833294 8.3833294 8.3833294 8.3833294 8.3833294 8.3833294 8.3833294 0.8183144 0.8183144 0.8183144 0.8183144 0.8183144 0.8183144 0.8183144 0.7668764 0.7668764 0.7668764 0.7668764 0.7668764 0.7668764 0.7668764 0.8481151 0.8481151 0.8481151 0.8481151 0.8481151 0.8481151 0.8481151 0.8395935 0.8395935 0.8395935 0.8395935 0.8395935 0.8395935 0.8395935 0.8911228 0.8911228 0.8911228 0.8911228 0.8911228 0.8911228 0.8911228 0.8416777 0.8416777 0.8416777 0.8416777 0.8416777 0.8416777 0.8416777 0.7199768 0.7199768 0.7199768 0.7199768 0.7199768 0.7199768 0.7199768 7.2245911 7.2245911 7.2245911 7.2245911 7.2245911 7.2245911 7.2245911 5.9666149 5.9666149 5.9666149 5.9666149 5.9666149 5.9666149 5.9666149 5.2322339 5.2322339 5.2322339 5.2322339 5.2322339 5.2322339 5.2322339 7.9927899 7.9927899 7.9927899 7.9927899 7.9927899 7.9927899 7.9927899 6.3720235 6.3720235 6.3720235 6.3720235 6.3720235 6.3720235 6.3720235 5.9768084 5.9768084 5.9768084 5.9768084 5.9768084 5.9768084 5.9768084 6.3036366 6.3036366 6.3036366 6.3036366 6.3036366 6.3036366 6.3036366 8.4332841 8.4332841 8.4332841 8.4332841 8.4332841 8.4332841 8.4332841 0.7953483 0.7953483 0.7953483 0.7953483 0.7953483 0.7953483 0.7953483 0.8342232 0.8342232 0.8342232 0.8342232 0.8342232 0.8342232 0.8342232 0.8320402 0.8320402 0.8320402 0.8320402 0.8320402 0.8320402 0.8320402 0.8377487 0.8377487 0.8377487 0.8377487 0.8377487 0.8377487 0.8377487 0.8031903 0.8031903 0.8031903 0.8031903 0.8031903 0.8031903 0.8031903 0.8449516 0.8449516 0.8449516 0.8449516 0.8449516 0.8449516 0.8449516 0.6688977 0.6688977 0.6688977 0.6688977 0.6688977 0.6688977 0.6688977 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 758.05 TCPU 751.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 768.19 TCPU 761.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 768.80 TCPU 762.15 NUMERICALLY INTEGRATED DENSITY 1049.9952157898 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 771.24 TCPU 764.59 CYC 47 ETOT(AU) -7.047418116683E+03 DETOT -5.66E-03 tst 8.95E-08 PX 5.54E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 772.39 TCPU 765.73 DIIS TEST: 0.49989E+01 AT SCF CYCLE 47 - DIIS ACTIVE - HISTORY: 47 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 773.77 TCPU 767.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7596138E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7596138E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5393202E-01 AU INDIRECT ENERGY BAND GAP: 0.5994 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5393202E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 773.90 TCPU 767.24 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0934503 8.0934503 8.0934503 8.0934503 8.0934503 8.0934503 8.0934503 6.3622037 6.3622037 6.3622037 6.3622037 6.3622037 6.3622037 6.3622037 5.7190555 5.7190555 5.7190555 5.7190555 5.7190555 5.7190555 5.7190555 8.3001155 8.3001155 8.3001155 8.3001155 8.3001155 8.3001155 8.3001155 0.7800188 0.7800188 0.7800188 0.7800188 0.7800188 0.7800188 0.7800188 0.8689731 0.8689731 0.8689731 0.8689731 0.8689731 0.8689731 0.8689731 0.8690965 0.8690965 0.8690965 0.8690965 0.8690965 0.8690965 0.8690965 5.5937032 5.5937032 5.5937032 5.5937032 5.5937032 5.5937032 5.5937032 8.2911416 8.2911416 8.2911416 8.2911416 8.2911416 8.2911416 8.2911416 7.2153932 7.2153932 7.2153932 7.2153932 7.2153932 7.2153932 7.2153932 6.0904738 6.0904738 6.0904738 6.0904738 6.0904738 6.0904738 6.0904738 6.0108687 6.0108687 6.0108687 6.0108687 6.0108687 6.0108687 6.0108687 6.3261621 6.3261621 6.3261621 6.3261621 6.3261621 6.3261621 6.3261621 6.2532780 6.2532780 6.2532780 6.2532780 6.2532780 6.2532780 6.2532780 8.3831717 8.3831717 8.3831717 8.3831717 8.3831717 8.3831717 8.3831717 0.8179982 0.8179982 0.8179982 0.8179982 0.8179982 0.8179982 0.8179982 0.7665226 0.7665226 0.7665226 0.7665226 0.7665226 0.7665226 0.7665226 0.8479584 0.8479584 0.8479584 0.8479584 0.8479584 0.8479584 0.8479584 0.8395148 0.8395148 0.8395148 0.8395148 0.8395148 0.8395148 0.8395148 0.8913374 0.8913374 0.8913374 0.8913374 0.8913374 0.8913374 0.8913374 0.8414758 0.8414758 0.8414758 0.8414758 0.8414758 0.8414758 0.8414758 0.7197643 0.7197643 0.7197643 0.7197643 0.7197643 0.7197643 0.7197643 7.2251900 7.2251900 7.2251900 7.2251900 7.2251900 7.2251900 7.2251900 5.9666103 5.9666103 5.9666103 5.9666103 5.9666103 5.9666103 5.9666103 5.2318268 5.2318268 5.2318268 5.2318268 5.2318268 5.2318268 5.2318268 7.9926701 7.9926701 7.9926701 7.9926701 7.9926701 7.9926701 7.9926701 6.3713941 6.3713941 6.3713941 6.3713941 6.3713941 6.3713941 6.3713941 5.9761354 5.9761354 5.9761354 5.9761354 5.9761354 5.9761354 5.9761354 6.3040602 6.3040602 6.3040602 6.3040602 6.3040602 6.3040602 6.3040602 8.4332854 8.4332854 8.4332854 8.4332854 8.4332854 8.4332854 8.4332854 0.7956419 0.7956419 0.7956419 0.7956419 0.7956419 0.7956419 0.7956419 0.8341551 0.8341551 0.8341551 0.8341551 0.8341551 0.8341551 0.8341551 0.8324730 0.8324730 0.8324730 0.8324730 0.8324730 0.8324730 0.8324730 0.8377792 0.8377792 0.8377792 0.8377792 0.8377792 0.8377792 0.8377792 0.8031011 0.8031011 0.8031011 0.8031011 0.8031011 0.8031011 0.8031011 0.8449388 0.8449388 0.8449388 0.8449388 0.8449388 0.8449388 0.8449388 0.6690615 0.6690615 0.6690615 0.6690615 0.6690615 0.6690615 0.6690615 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 773.93 TCPU 767.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 784.07 TCPU 777.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 784.67 TCPU 777.97 NUMERICALLY INTEGRATED DENSITY 1049.9952201558 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 787.10 TCPU 780.40 CYC 48 ETOT(AU) -7.047414427460E+03 DETOT 3.69E-03 tst 5.09E-07 PX 6.39E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 788.58 TCPU 781.87 DIIS TEST: 0.50102E+01 AT SCF CYCLE 48 - DIIS ACTIVE - HISTORY: 48 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 789.87 TCPU 783.15 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7510495E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7510495E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5444599E-01 AU DIRECT ENERGY BAND GAP: 0.5622 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5444599E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 790.00 TCPU 783.29 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0903404 8.0903404 8.0903404 8.0903404 8.0903404 8.0903404 8.0903404 6.3609254 6.3609254 6.3609254 6.3609254 6.3609254 6.3609254 6.3609254 5.7179425 5.7179425 5.7179425 5.7179425 5.7179425 5.7179425 5.7179425 8.3007154 8.3007154 8.3007154 8.3007154 8.3007154 8.3007154 8.3007154 0.7809062 0.7809062 0.7809062 0.7809062 0.7809062 0.7809062 0.7809062 0.8691808 0.8691808 0.8691808 0.8691808 0.8691808 0.8691808 0.8691808 0.8698107 0.8698107 0.8698107 0.8698107 0.8698107 0.8698107 0.8698107 5.5965142 5.5965142 5.5965142 5.5965142 5.5965142 5.5965142 5.5965142 8.2907997 8.2907997 8.2907997 8.2907997 8.2907997 8.2907997 8.2907997 7.2162099 7.2162099 7.2162099 7.2162099 7.2162099 7.2162099 7.2162099 6.0895637 6.0895637 6.0895637 6.0895637 6.0895637 6.0895637 6.0895637 6.0102389 6.0102389 6.0102389 6.0102389 6.0102389 6.0102389 6.0102389 6.3263069 6.3263069 6.3263069 6.3263069 6.3263069 6.3263069 6.3263069 6.2538898 6.2538898 6.2538898 6.2538898 6.2538898 6.2538898 6.2538898 8.3832813 8.3832813 8.3832813 8.3832813 8.3832813 8.3832813 8.3832813 0.8184107 0.8184107 0.8184107 0.8184107 0.8184107 0.8184107 0.8184107 0.7668597 0.7668597 0.7668597 0.7668597 0.7668597 0.7668597 0.7668597 0.8482864 0.8482864 0.8482864 0.8482864 0.8482864 0.8482864 0.8482864 0.8390986 0.8390986 0.8390986 0.8390986 0.8390986 0.8390986 0.8390986 0.8903822 0.8903822 0.8903822 0.8903822 0.8903822 0.8903822 0.8903822 0.8415758 0.8415758 0.8415758 0.8415758 0.8415758 0.8415758 0.8415758 0.7196502 0.7196502 0.7196502 0.7196502 0.7196502 0.7196502 0.7196502 7.2242569 7.2242569 7.2242569 7.2242569 7.2242569 7.2242569 7.2242569 5.9664928 5.9664928 5.9664928 5.9664928 5.9664928 5.9664928 5.9664928 5.2333698 5.2333698 5.2333698 5.2333698 5.2333698 5.2333698 5.2333698 7.9933648 7.9933648 7.9933648 7.9933648 7.9933648 7.9933648 7.9933648 6.3719699 6.3719699 6.3719699 6.3719699 6.3719699 6.3719699 6.3719699 5.9773373 5.9773373 5.9773373 5.9773373 5.9773373 5.9773373 5.9773373 6.3032056 6.3032056 6.3032056 6.3032056 6.3032056 6.3032056 6.3032056 8.4333185 8.4333185 8.4333185 8.4333185 8.4333185 8.4333185 8.4333185 0.7952365 0.7952365 0.7952365 0.7952365 0.7952365 0.7952365 0.7952365 0.8344549 0.8344549 0.8344549 0.8344549 0.8344549 0.8344549 0.8344549 0.8317508 0.8317508 0.8317508 0.8317508 0.8317508 0.8317508 0.8317508 0.8376423 0.8376423 0.8376423 0.8376423 0.8376423 0.8376423 0.8376423 0.8034301 0.8034301 0.8034301 0.8034301 0.8034301 0.8034301 0.8034301 0.8446992 0.8446992 0.8446992 0.8446992 0.8446992 0.8446992 0.8446992 0.6685812 0.6685812 0.6685812 0.6685812 0.6685812 0.6685812 0.6685812 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 790.03 TCPU 783.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 800.18 TCPU 793.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 800.78 TCPU 794.03 NUMERICALLY INTEGRATED DENSITY 1049.9952108199 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 803.22 TCPU 796.46 CYC 49 ETOT(AU) -7.047430339310E+03 DETOT -1.59E-02 tst 4.53E-07 PX 4.82E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 804.47 TCPU 797.71 DIIS TEST: 0.49599E+01 AT SCF CYCLE 49 - DIIS ACTIVE - HISTORY: 49 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 805.88 TCPU 799.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7483402E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7483402E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5517826E-01 AU INDIRECT ENERGY BAND GAP: 0.5349 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 806.02 TCPU 799.25 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0862218 8.0862218 8.0862218 8.0862218 8.0862218 8.0862218 8.0862218 6.3670262 6.3670262 6.3670262 6.3670262 6.3670262 6.3670262 6.3670262 5.7149730 5.7149730 5.7149730 5.7149730 5.7149730 5.7149730 5.7149730 8.3013508 8.3013508 8.3013508 8.3013508 8.3013508 8.3013508 8.3013508 0.7809597 0.7809597 0.7809597 0.7809597 0.7809597 0.7809597 0.7809597 0.8683145 0.8683145 0.8683145 0.8683145 0.8683145 0.8683145 0.8683145 0.8691163 0.8691163 0.8691163 0.8691163 0.8691163 0.8691163 0.8691163 5.5955447 5.5955447 5.5955447 5.5955447 5.5955447 5.5955447 5.5955447 8.2902949 8.2902949 8.2902949 8.2902949 8.2902949 8.2902949 8.2902949 7.2168559 7.2168559 7.2168559 7.2168559 7.2168559 7.2168559 7.2168559 6.0921223 6.0921223 6.0921223 6.0921223 6.0921223 6.0921223 6.0921223 6.0077762 6.0077762 6.0077762 6.0077762 6.0077762 6.0077762 6.0077762 6.3292952 6.3292952 6.3292952 6.3292952 6.3292952 6.3292952 6.3292952 6.2514043 6.2514043 6.2514043 6.2514043 6.2514043 6.2514043 6.2514043 8.3823489 8.3823489 8.3823489 8.3823489 8.3823489 8.3823489 8.3823489 0.8178236 0.8178236 0.8178236 0.8178236 0.8178236 0.8178236 0.8178236 0.7670627 0.7670627 0.7670627 0.7670627 0.7670627 0.7670627 0.7670627 0.8477302 0.8477302 0.8477302 0.8477302 0.8477302 0.8477302 0.8477302 0.8384706 0.8384706 0.8384706 0.8384706 0.8384706 0.8384706 0.8384706 0.8911665 0.8911665 0.8911665 0.8911665 0.8911665 0.8911665 0.8911665 0.8418115 0.8418115 0.8418115 0.8418115 0.8418115 0.8418115 0.8418115 0.7202380 0.7202380 0.7202380 0.7202380 0.7202380 0.7202380 0.7202380 7.2243419 7.2243419 7.2243419 7.2243419 7.2243419 7.2243419 7.2243419 5.9700369 5.9700369 5.9700369 5.9700369 5.9700369 5.9700369 5.9700369 5.2339552 5.2339552 5.2339552 5.2339552 5.2339552 5.2339552 5.2339552 7.9950838 7.9950838 7.9950838 7.9950838 7.9950838 7.9950838 7.9950838 6.3684211 6.3684211 6.3684211 6.3684211 6.3684211 6.3684211 6.3684211 5.9732277 5.9732277 5.9732277 5.9732277 5.9732277 5.9732277 5.9732277 6.3063235 6.3063235 6.3063235 6.3063235 6.3063235 6.3063235 6.3063235 8.4329953 8.4329953 8.4329953 8.4329953 8.4329953 8.4329953 8.4329953 0.7945508 0.7945508 0.7945508 0.7945508 0.7945508 0.7945508 0.7945508 0.8351402 0.8351402 0.8351402 0.8351402 0.8351402 0.8351402 0.8351402 0.8324398 0.8324398 0.8324398 0.8324398 0.8324398 0.8324398 0.8324398 0.8386890 0.8386890 0.8386890 0.8386890 0.8386890 0.8386890 0.8386890 0.8031821 0.8031821 0.8031821 0.8031821 0.8031821 0.8031821 0.8031821 0.8443828 0.8443828 0.8443828 0.8443828 0.8443828 0.8443828 0.8443828 0.6693221 0.6693221 0.6693221 0.6693221 0.6693221 0.6693221 0.6693221 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 806.04 TCPU 799.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 816.20 TCPU 809.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 816.79 TCPU 809.99 NUMERICALLY INTEGRATED DENSITY 1049.9952085842 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 819.23 TCPU 812.42 CYC 50 ETOT(AU) -7.047443589866E+03 DETOT -1.33E-02 tst 6.31E-07 PX 1.25E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 820.63 TCPU 813.82 DIIS TEST: 0.49153E+01 AT SCF CYCLE 50 - DIIS ACTIVE - HISTORY: 50 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 821.90 TCPU 815.08 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7327765E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5615421E-01 AU INDIRECT ENERGY BAND GAP: 0.4660 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5615421E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 822.03 TCPU 815.21 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0818959 8.0818959 8.0818959 8.0818959 8.0818959 8.0818959 8.0818959 6.3605180 6.3605180 6.3605180 6.3605180 6.3605180 6.3605180 6.3605180 5.7178403 5.7178403 5.7178403 5.7178403 5.7178403 5.7178403 5.7178403 8.3008454 8.3008454 8.3008454 8.3008454 8.3008454 8.3008454 8.3008454 0.7822605 0.7822605 0.7822605 0.7822605 0.7822605 0.7822605 0.7822605 0.8695288 0.8695288 0.8695288 0.8695288 0.8695288 0.8695288 0.8695288 0.8706883 0.8706883 0.8706883 0.8706883 0.8706883 0.8706883 0.8706883 5.5963342 5.5963342 5.5963342 5.5963342 5.5963342 5.5963342 5.5963342 8.2901713 8.2901713 8.2901713 8.2901713 8.2901713 8.2901713 8.2901713 7.2158597 7.2158597 7.2158597 7.2158597 7.2158597 7.2158597 7.2158597 6.0914104 6.0914104 6.0914104 6.0914104 6.0914104 6.0914104 6.0914104 6.0104165 6.0104165 6.0104165 6.0104165 6.0104165 6.0104165 6.0104165 6.3268126 6.3268126 6.3268126 6.3268126 6.3268126 6.3268126 6.3268126 6.2530569 6.2530569 6.2530569 6.2530569 6.2530569 6.2530569 6.2530569 8.3822726 8.3822726 8.3822726 8.3822726 8.3822726 8.3822726 8.3822726 0.8176353 0.8176353 0.8176353 0.8176353 0.8176353 0.8176353 0.8176353 0.7672531 0.7672531 0.7672531 0.7672531 0.7672531 0.7672531 0.7672531 0.8483073 0.8483073 0.8483073 0.8483073 0.8483073 0.8483073 0.8483073 0.8384989 0.8384989 0.8384989 0.8384989 0.8384989 0.8384989 0.8384989 0.8901439 0.8901439 0.8901439 0.8901439 0.8901439 0.8901439 0.8901439 0.8415092 0.8415092 0.8415092 0.8415092 0.8415092 0.8415092 0.8415092 0.7202258 0.7202258 0.7202258 0.7202258 0.7202258 0.7202258 0.7202258 7.2245793 7.2245793 7.2245793 7.2245793 7.2245793 7.2245793 7.2245793 5.9689564 5.9689564 5.9689564 5.9689564 5.9689564 5.9689564 5.9689564 5.2367631 5.2367631 5.2367631 5.2367631 5.2367631 5.2367631 5.2367631 7.9971584 7.9971584 7.9971584 7.9971584 7.9971584 7.9971584 7.9971584 6.3719142 6.3719142 6.3719142 6.3719142 6.3719142 6.3719142 6.3719142 5.9766437 5.9766437 5.9766437 5.9766437 5.9766437 5.9766437 5.9766437 6.3039778 6.3039778 6.3039778 6.3039778 6.3039778 6.3039778 6.3039778 8.4329108 8.4329108 8.4329108 8.4329108 8.4329108 8.4329108 8.4329108 0.7944466 0.7944466 0.7944466 0.7944466 0.7944466 0.7944466 0.7944466 0.8338315 0.8338315 0.8338315 0.8338315 0.8338315 0.8338315 0.8338315 0.8315638 0.8315638 0.8315638 0.8315638 0.8315638 0.8315638 0.8315638 0.8374906 0.8374906 0.8374906 0.8374906 0.8374906 0.8374906 0.8374906 0.8028107 0.8028107 0.8028107 0.8028107 0.8028107 0.8028107 0.8028107 0.8447157 0.8447157 0.8447157 0.8447157 0.8447157 0.8447157 0.8447157 0.6687524 0.6687524 0.6687524 0.6687524 0.6687524 0.6687524 0.6687524 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 822.05 TCPU 815.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 832.19 TCPU 825.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 832.80 TCPU 825.94 NUMERICALLY INTEGRATED DENSITY 1049.9951882718 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 835.23 TCPU 828.36 CYC 51 ETOT(AU) -7.047474996117E+03 DETOT -3.14E-02 tst 1.24E-06 PX 3.25E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 836.90 TCPU 830.02 DIIS TEST: 0.48344E+01 AT SCF CYCLE 51 - DIIS ACTIVE - HISTORY: 51 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 838.35 TCPU 831.47 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7244110E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7244110E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5699484E-01 AU INDIRECT ENERGY BAND GAP: 0.4203 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5699484E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 838.50 TCPU 831.62 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0777574 8.0777574 8.0777574 8.0777574 8.0777574 8.0777574 8.0777574 6.3608072 6.3608072 6.3608072 6.3608072 6.3608072 6.3608072 6.3608072 5.7179098 5.7179098 5.7179098 5.7179098 5.7179098 5.7179098 5.7179098 8.2991364 8.2991364 8.2991364 8.2991364 8.2991364 8.2991364 8.2991364 0.7827551 0.7827551 0.7827551 0.7827551 0.7827551 0.7827551 0.7827551 0.8699280 0.8699280 0.8699280 0.8699280 0.8699280 0.8699280 0.8699280 0.8702818 0.8702818 0.8702818 0.8702818 0.8702818 0.8702818 0.8702818 5.5961892 5.5961892 5.5961892 5.5961892 5.5961892 5.5961892 5.5961892 8.2896692 8.2896692 8.2896692 8.2896692 8.2896692 8.2896692 8.2896692 7.2173614 7.2173614 7.2173614 7.2173614 7.2173614 7.2173614 7.2173614 6.0919550 6.0919550 6.0919550 6.0919550 6.0919550 6.0919550 6.0919550 6.0099059 6.0099059 6.0099059 6.0099059 6.0099059 6.0099059 6.0099059 6.3270524 6.3270524 6.3270524 6.3270524 6.3270524 6.3270524 6.3270524 6.2533130 6.2533130 6.2533130 6.2533130 6.2533130 6.2533130 6.2533130 8.3820454 8.3820454 8.3820454 8.3820454 8.3820454 8.3820454 8.3820454 0.8178222 0.8178222 0.8178222 0.8178222 0.8178222 0.8178222 0.8178222 0.7677232 0.7677232 0.7677232 0.7677232 0.7677232 0.7677232 0.7677232 0.8483637 0.8483637 0.8483637 0.8483637 0.8483637 0.8483637 0.8483637 0.8384044 0.8384044 0.8384044 0.8384044 0.8384044 0.8384044 0.8384044 0.8897509 0.8897509 0.8897509 0.8897509 0.8897509 0.8897509 0.8897509 0.8410410 0.8410410 0.8410410 0.8410410 0.8410410 0.8410410 0.8410410 0.7201599 0.7201599 0.7201599 0.7201599 0.7201599 0.7201599 0.7201599 7.2249048 7.2249048 7.2249048 7.2249048 7.2249048 7.2249048 7.2249048 5.9704101 5.9704101 5.9704101 5.9704101 5.9704101 5.9704101 5.9704101 5.2392441 5.2392441 5.2392441 5.2392441 5.2392441 5.2392441 5.2392441 7.9989733 7.9989733 7.9989733 7.9989733 7.9989733 7.9989733 7.9989733 6.3704528 6.3704528 6.3704528 6.3704528 6.3704528 6.3704528 6.3704528 5.9754543 5.9754543 5.9754543 5.9754543 5.9754543 5.9754543 5.9754543 6.3047619 6.3047619 6.3047619 6.3047619 6.3047619 6.3047619 6.3047619 8.4330027 8.4330027 8.4330027 8.4330027 8.4330027 8.4330027 8.4330027 0.7941879 0.7941879 0.7941879 0.7941879 0.7941879 0.7941879 0.7941879 0.8344568 0.8344568 0.8344568 0.8344568 0.8344568 0.8344568 0.8344568 0.8315592 0.8315592 0.8315592 0.8315592 0.8315592 0.8315592 0.8315592 0.8374744 0.8374744 0.8374744 0.8374744 0.8374744 0.8374744 0.8374744 0.8025268 0.8025268 0.8025268 0.8025268 0.8025268 0.8025268 0.8025268 0.8445782 0.8445782 0.8445782 0.8445782 0.8445782 0.8445782 0.8445782 0.6686805 0.6686805 0.6686805 0.6686805 0.6686805 0.6686805 0.6686805 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 838.52 TCPU 831.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 848.68 TCPU 841.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 849.28 TCPU 842.36 NUMERICALLY INTEGRATED DENSITY 1049.9951771750 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 851.72 TCPU 844.79 CYC 52 ETOT(AU) -7.047498146949E+03 DETOT -2.32E-02 tst 5.51E-07 PX 9.68E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 853.08 TCPU 846.15 DIIS TEST: 0.47764E+01 AT SCF CYCLE 52 - DIIS ACTIVE - HISTORY: 52 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 854.50 TCPU 847.56 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7288430E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7288431E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5648661E-01 AU INDIRECT ENERGY BAND GAP: 0.4462 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5648661E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 854.64 TCPU 847.69 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0799500 8.0799500 8.0799500 8.0799500 8.0799500 8.0799500 8.0799500 6.3607296 6.3607296 6.3607296 6.3607296 6.3607296 6.3607296 6.3607296 5.7178130 5.7178130 5.7178130 5.7178130 5.7178130 5.7178130 5.7178130 8.2986193 8.2986193 8.2986193 8.2986193 8.2986193 8.2986193 8.2986193 0.7827161 0.7827161 0.7827161 0.7827161 0.7827161 0.7827161 0.7827161 0.8696564 0.8696564 0.8696564 0.8696564 0.8696564 0.8696564 0.8696564 0.8707507 0.8707507 0.8707507 0.8707507 0.8707507 0.8707507 0.8707507 5.5961757 5.5961757 5.5961757 5.5961757 5.5961757 5.5961757 5.5961757 8.2898425 8.2898425 8.2898425 8.2898425 8.2898425 8.2898425 8.2898425 7.2178877 7.2178877 7.2178877 7.2178877 7.2178877 7.2178877 7.2178877 6.0916961 6.0916961 6.0916961 6.0916961 6.0916961 6.0916961 6.0916961 6.0100402 6.0100402 6.0100402 6.0100402 6.0100402 6.0100402 6.0100402 6.3270927 6.3270927 6.3270927 6.3270927 6.3270927 6.3270927 6.3270927 6.2536903 6.2536903 6.2536903 6.2536903 6.2536903 6.2536903 6.2536903 8.3821660 8.3821660 8.3821660 8.3821660 8.3821660 8.3821660 8.3821660 0.8178467 0.8178467 0.8178467 0.8178467 0.8178467 0.8178467 0.8178467 0.7673395 0.7673395 0.7673395 0.7673395 0.7673395 0.7673395 0.7673395 0.8482958 0.8482958 0.8482958 0.8482958 0.8482958 0.8482958 0.8482958 0.8383982 0.8383982 0.8383982 0.8383982 0.8383982 0.8383982 0.8383982 0.8895861 0.8895861 0.8895861 0.8895861 0.8895861 0.8895861 0.8895861 0.8414183 0.8414183 0.8414183 0.8414183 0.8414183 0.8414183 0.8414183 0.7201078 0.7201078 0.7201078 0.7201078 0.7201078 0.7201078 0.7201078 7.2248451 7.2248451 7.2248451 7.2248451 7.2248451 7.2248451 7.2248451 5.9697741 5.9697741 5.9697741 5.9697741 5.9697741 5.9697741 5.9697741 5.2370939 5.2370939 5.2370939 5.2370939 5.2370939 5.2370939 5.2370939 7.9984549 7.9984549 7.9984549 7.9984549 7.9984549 7.9984549 7.9984549 6.3711656 6.3711656 6.3711656 6.3711656 6.3711656 6.3711656 6.3711656 5.9752666 5.9752666 5.9752666 5.9752666 5.9752666 5.9752666 5.9752666 6.3046979 6.3046979 6.3046979 6.3046979 6.3046979 6.3046979 6.3046979 8.4331410 8.4331410 8.4331410 8.4331410 8.4331410 8.4331410 8.4331410 0.7943182 0.7943182 0.7943182 0.7943182 0.7943182 0.7943182 0.7943182 0.8342847 0.8342847 0.8342847 0.8342847 0.8342847 0.8342847 0.8342847 0.8314858 0.8314858 0.8314858 0.8314858 0.8314858 0.8314858 0.8314858 0.8376922 0.8376922 0.8376922 0.8376922 0.8376922 0.8376922 0.8376922 0.8028946 0.8028946 0.8028946 0.8028946 0.8028946 0.8028946 0.8028946 0.8444067 0.8444067 0.8444067 0.8444067 0.8444067 0.8444067 0.8444067 0.6686599 0.6686599 0.6686599 0.6686599 0.6686599 0.6686599 0.6686599 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 854.66 TCPU 847.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 864.81 TCPU 857.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 865.41 TCPU 858.43 NUMERICALLY INTEGRATED DENSITY 1049.9951824089 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 867.84 TCPU 860.85 CYC 53 ETOT(AU) -7.047483884145E+03 DETOT 1.43E-02 tst 2.90E-07 PX 3.26E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 869.23 TCPU 862.24 DIIS TEST: 0.48093E+01 AT SCF CYCLE 53 - DIIS ACTIVE - HISTORY: 53 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 870.62 TCPU 863.62 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7299366E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7299366E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5624221E-01 AU INDIRECT ENERGY BAND GAP: 0.4558 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5624221E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 870.75 TCPU 863.75 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0803637 8.0803637 8.0803637 8.0803637 8.0803637 8.0803637 8.0803637 6.3602697 6.3602697 6.3602697 6.3602697 6.3602697 6.3602697 6.3602697 5.7167774 5.7167774 5.7167774 5.7167774 5.7167774 5.7167774 5.7167774 8.3018550 8.3018550 8.3018550 8.3018550 8.3018550 8.3018550 8.3018550 0.7827047 0.7827047 0.7827047 0.7827047 0.7827047 0.7827047 0.7827047 0.8688757 0.8688757 0.8688757 0.8688757 0.8688757 0.8688757 0.8688757 0.8714079 0.8714079 0.8714079 0.8714079 0.8714079 0.8714079 0.8714079 5.5953556 5.5953556 5.5953556 5.5953556 5.5953556 5.5953556 5.5953556 8.2912437 8.2912437 8.2912437 8.2912437 8.2912437 8.2912437 8.2912437 7.2170368 7.2170368 7.2170368 7.2170368 7.2170368 7.2170368 7.2170368 6.0910737 6.0910737 6.0910737 6.0910737 6.0910737 6.0910737 6.0910737 6.0105654 6.0105654 6.0105654 6.0105654 6.0105654 6.0105654 6.0105654 6.3264281 6.3264281 6.3264281 6.3264281 6.3264281 6.3264281 6.3264281 6.2537003 6.2537003 6.2537003 6.2537003 6.2537003 6.2537003 6.2537003 8.3820791 8.3820791 8.3820791 8.3820791 8.3820791 8.3820791 8.3820791 0.8182809 0.8182809 0.8182809 0.8182809 0.8182809 0.8182809 0.8182809 0.7670123 0.7670123 0.7670123 0.7670123 0.7670123 0.7670123 0.7670123 0.8481830 0.8481830 0.8481830 0.8481830 0.8481830 0.8481830 0.8481830 0.8390240 0.8390240 0.8390240 0.8390240 0.8390240 0.8390240 0.8390240 0.8895580 0.8895580 0.8895580 0.8895580 0.8895580 0.8895580 0.8895580 0.8419160 0.8419160 0.8419160 0.8419160 0.8419160 0.8419160 0.8419160 0.7200379 0.7200379 0.7200379 0.7200379 0.7200379 0.7200379 0.7200379 7.2248993 7.2248993 7.2248993 7.2248993 7.2248993 7.2248993 7.2248993 5.9685488 5.9685488 5.9685488 5.9685488 5.9685488 5.9685488 5.9685488 5.2362582 5.2362582 5.2362582 5.2362582 5.2362582 5.2362582 5.2362582 7.9977752 7.9977752 7.9977752 7.9977752 7.9977752 7.9977752 7.9977752 6.3728756 6.3728756 6.3728756 6.3728756 6.3728756 6.3728756 6.3728756 5.9733394 5.9733394 5.9733394 5.9733394 5.9733394 5.9733394 5.9733394 6.3043286 6.3043286 6.3043286 6.3043286 6.3043286 6.3043286 6.3043286 8.4332848 8.4332848 8.4332848 8.4332848 8.4332848 8.4332848 8.4332848 0.7947617 0.7947617 0.7947617 0.7947617 0.7947617 0.7947617 0.7947617 0.8341391 0.8341391 0.8341391 0.8341391 0.8341391 0.8341391 0.8341391 0.8313625 0.8313625 0.8313625 0.8313625 0.8313625 0.8313625 0.8313625 0.8381795 0.8381795 0.8381795 0.8381795 0.8381795 0.8381795 0.8381795 0.8032589 0.8032589 0.8032589 0.8032589 0.8032589 0.8032589 0.8032589 0.8443558 0.8443558 0.8443558 0.8443558 0.8443558 0.8443558 0.8443558 0.6688837 0.6688837 0.6688837 0.6688837 0.6688837 0.6688837 0.6688837 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 870.78 TCPU 863.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 880.92 TCPU 873.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 881.52 TCPU 874.48 NUMERICALLY INTEGRATED DENSITY 1049.9951890247 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 884.02 TCPU 876.97 CYC 54 ETOT(AU) -7.047477384576E+03 DETOT 6.50E-03 tst 2.66E-07 PX 1.16E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 885.43 TCPU 878.37 DIIS TEST: 0.48202E+01 AT SCF CYCLE 54 - DIIS ACTIVE - HISTORY: 54 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 886.68 TCPU 879.61 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7177350E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7177350E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5753624E-01 AU INDIRECT ENERGY BAND GAP: 0.3874 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5753624E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 886.81 TCPU 879.74 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0730928 8.0730928 8.0730928 8.0730928 8.0730928 8.0730928 8.0730928 6.3572669 6.3572669 6.3572669 6.3572669 6.3572669 6.3572669 6.3572669 5.7192364 5.7192364 5.7192364 5.7192364 5.7192364 5.7192364 5.7192364 8.3048752 8.3048752 8.3048752 8.3048752 8.3048752 8.3048752 8.3048752 0.7839585 0.7839585 0.7839585 0.7839585 0.7839585 0.7839585 0.7839585 0.8695304 0.8695304 0.8695304 0.8695304 0.8695304 0.8695304 0.8695304 0.8706768 0.8706768 0.8706768 0.8706768 0.8706768 0.8706768 0.8706768 5.5952520 5.5952520 5.5952520 5.5952520 5.5952520 5.5952520 5.5952520 8.2903201 8.2903201 8.2903201 8.2903201 8.2903201 8.2903201 8.2903201 7.2159206 7.2159206 7.2159206 7.2159206 7.2159206 7.2159206 7.2159206 6.0939678 6.0939678 6.0939678 6.0939678 6.0939678 6.0939678 6.0939678 6.0095849 6.0095849 6.0095849 6.0095849 6.0095849 6.0095849 6.0095849 6.3293918 6.3293918 6.3293918 6.3293918 6.3293918 6.3293918 6.3293918 6.2515520 6.2515520 6.2515520 6.2515520 6.2515520 6.2515520 6.2515520 8.3821830 8.3821830 8.3821830 8.3821830 8.3821830 8.3821830 8.3821830 0.8174554 0.8174554 0.8174554 0.8174554 0.8174554 0.8174554 0.8174554 0.7671423 0.7671423 0.7671423 0.7671423 0.7671423 0.7671423 0.7671423 0.8477761 0.8477761 0.8477761 0.8477761 0.8477761 0.8477761 0.8477761 0.8375936 0.8375936 0.8375936 0.8375936 0.8375936 0.8375936 0.8375936 0.8899078 0.8899078 0.8899078 0.8899078 0.8899078 0.8899078 0.8899078 0.8409656 0.8409656 0.8409656 0.8409656 0.8409656 0.8409656 0.8409656 0.7201479 0.7201479 0.7201479 0.7201479 0.7201479 0.7201479 0.7201479 7.2220534 7.2220534 7.2220534 7.2220534 7.2220534 7.2220534 7.2220534 5.9744215 5.9744215 5.9744215 5.9744215 5.9744215 5.9744215 5.9744215 5.2412414 5.2412414 5.2412414 5.2412414 5.2412414 5.2412414 5.2412414 7.9983491 7.9983491 7.9983491 7.9983491 7.9983491 7.9983491 7.9983491 6.3655721 6.3655721 6.3655721 6.3655721 6.3655721 6.3655721 6.3655721 5.9818783 5.9818783 5.9818783 5.9818783 5.9818783 5.9818783 5.9818783 6.3042306 6.3042306 6.3042306 6.3042306 6.3042306 6.3042306 6.3042306 8.4324409 8.4324409 8.4324409 8.4324409 8.4324409 8.4324409 8.4324409 0.7937747 0.7937747 0.7937747 0.7937747 0.7937747 0.7937747 0.7937747 0.8344290 0.8344290 0.8344290 0.8344290 0.8344290 0.8344290 0.8344290 0.8321983 0.8321983 0.8321983 0.8321983 0.8321983 0.8321983 0.8321983 0.8368992 0.8368992 0.8368992 0.8368992 0.8368992 0.8368992 0.8368992 0.8031124 0.8031124 0.8031124 0.8031124 0.8031124 0.8031124 0.8031124 0.8435203 0.8435203 0.8435203 0.8435203 0.8435203 0.8435203 0.8435203 0.6680811 0.6680811 0.6680811 0.6680811 0.6680811 0.6680811 0.6680811 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 886.83 TCPU 879.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 896.98 TCPU 889.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 897.59 TCPU 890.49 NUMERICALLY INTEGRATED DENSITY 1049.9951651612 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 900.02 TCPU 892.91 CYC 55 ETOT(AU) -7.047515858905E+03 DETOT -3.85E-02 tst 2.16E-06 PX 1.60E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 901.42 TCPU 894.30 DIIS TEST: 0.47295E+01 AT SCF CYCLE 55 - DIIS ACTIVE - HISTORY: 55 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 902.76 TCPU 895.64 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7140296E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5810599E-01 AU INDIRECT ENERGY BAND GAP: 0.3618 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5810599E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 902.90 TCPU 895.78 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0694813 8.0694813 8.0694813 8.0694813 8.0694813 8.0694813 8.0694813 6.3596857 6.3596857 6.3596857 6.3596857 6.3596857 6.3596857 6.3596857 5.7176966 5.7176966 5.7176966 5.7176966 5.7176966 5.7176966 5.7176966 8.3052047 8.3052047 8.3052047 8.3052047 8.3052047 8.3052047 8.3052047 0.7843545 0.7843545 0.7843545 0.7843545 0.7843545 0.7843545 0.7843545 0.8696122 0.8696122 0.8696122 0.8696122 0.8696122 0.8696122 0.8696122 0.8703095 0.8703095 0.8703095 0.8703095 0.8703095 0.8703095 0.8703095 5.5966533 5.5966533 5.5966533 5.5966533 5.5966533 5.5966533 5.5966533 8.2899333 8.2899333 8.2899333 8.2899333 8.2899333 8.2899333 8.2899333 7.2155641 7.2155641 7.2155641 7.2155641 7.2155641 7.2155641 7.2155641 6.0921309 6.0921309 6.0921309 6.0921309 6.0921309 6.0921309 6.0921309 6.0099961 6.0099961 6.0099961 6.0099961 6.0099961 6.0099961 6.0099961 6.3277428 6.3277428 6.3277428 6.3277428 6.3277428 6.3277428 6.3277428 6.2517081 6.2517081 6.2517081 6.2517081 6.2517081 6.2517081 6.2517081 8.3822154 8.3822154 8.3822154 8.3822154 8.3822154 8.3822154 8.3822154 0.8175767 0.8175767 0.8175767 0.8175767 0.8175767 0.8175767 0.8175767 0.7678079 0.7678079 0.7678079 0.7678079 0.7678079 0.7678079 0.7678079 0.8485336 0.8485336 0.8485336 0.8485336 0.8485336 0.8485336 0.8485336 0.8375084 0.8375084 0.8375084 0.8375084 0.8375084 0.8375084 0.8375084 0.8899285 0.8899285 0.8899285 0.8899285 0.8899285 0.8899285 0.8899285 0.8409869 0.8409869 0.8409869 0.8409869 0.8409869 0.8409869 0.8409869 0.7202587 0.7202587 0.7202587 0.7202587 0.7202587 0.7202587 0.7202587 7.2225167 7.2225167 7.2225167 7.2225167 7.2225167 7.2225167 7.2225167 5.9729534 5.9729534 5.9729534 5.9729534 5.9729534 5.9729534 5.9729534 5.2442262 5.2442262 5.2442262 5.2442262 5.2442262 5.2442262 5.2442262 7.9989792 7.9989792 7.9989792 7.9989792 7.9989792 7.9989792 7.9989792 6.3693163 6.3693163 6.3693163 6.3693163 6.3693163 6.3693163 6.3693163 5.9775519 5.9775519 5.9775519 5.9775519 5.9775519 5.9775519 5.9775519 6.3044474 6.3044474 6.3044474 6.3044474 6.3044474 6.3044474 6.3044474 8.4329036 8.4329036 8.4329036 8.4329036 8.4329036 8.4329036 8.4329036 0.7936787 0.7936787 0.7936787 0.7936787 0.7936787 0.7936787 0.7936787 0.8340158 0.8340158 0.8340158 0.8340158 0.8340158 0.8340158 0.8340158 0.8317847 0.8317847 0.8317847 0.8317847 0.8317847 0.8317847 0.8317847 0.8374646 0.8374646 0.8374646 0.8374646 0.8374646 0.8374646 0.8374646 0.8029998 0.8029998 0.8029998 0.8029998 0.8029998 0.8029998 0.8029998 0.8438596 0.8438596 0.8438596 0.8438596 0.8438596 0.8438596 0.8438596 0.6684131 0.6684131 0.6684131 0.6684131 0.6684131 0.6684131 0.6684131 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 902.92 TCPU 895.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 913.07 TCPU 905.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 913.66 TCPU 906.50 NUMERICALLY INTEGRATED DENSITY 1049.9951532021 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 916.10 TCPU 908.93 CYC 56 ETOT(AU) -7.047533408460E+03 DETOT -1.75E-02 tst 4.46E-07 PX 6.63E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 917.73 TCPU 910.55 DIIS TEST: 0.46929E+01 AT SCF CYCLE 56 - DIIS ACTIVE - HISTORY: 56 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 919.13 TCPU 911.94 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7221913E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7221913E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5766263E-01 AU INDIRECT ENERGY BAND GAP: 0.3961 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5766263E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 919.27 TCPU 912.08 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0742183 8.0742183 8.0742183 8.0742183 8.0742183 8.0742183 8.0742183 6.3588486 6.3588486 6.3588486 6.3588486 6.3588486 6.3588486 6.3588486 5.7180772 5.7180772 5.7180772 5.7180772 5.7180772 5.7180772 5.7180772 8.3055263 8.3055263 8.3055263 8.3055263 8.3055263 8.3055263 8.3055263 0.7835364 0.7835364 0.7835364 0.7835364 0.7835364 0.7835364 0.7835364 0.8697090 0.8697090 0.8697090 0.8697090 0.8697090 0.8697090 0.8697090 0.8704114 0.8704114 0.8704114 0.8704114 0.8704114 0.8704114 0.8704114 5.5949231 5.5949231 5.5949231 5.5949231 5.5949231 5.5949231 5.5949231 8.2910603 8.2910603 8.2910603 8.2910603 8.2910603 8.2910603 8.2910603 7.2164036 7.2164036 7.2164036 7.2164036 7.2164036 7.2164036 7.2164036 6.0931865 6.0931865 6.0931865 6.0931865 6.0931865 6.0931865 6.0931865 6.0095504 6.0095504 6.0095504 6.0095504 6.0095504 6.0095504 6.0095504 6.3287643 6.3287643 6.3287643 6.3287643 6.3287643 6.3287643 6.3287643 6.2512304 6.2512304 6.2512304 6.2512304 6.2512304 6.2512304 6.2512304 8.3819325 8.3819325 8.3819325 8.3819325 8.3819325 8.3819325 8.3819325 0.8172880 0.8172880 0.8172880 0.8172880 0.8172880 0.8172880 0.8172880 0.7676303 0.7676303 0.7676303 0.7676303 0.7676303 0.7676303 0.7676303 0.8480139 0.8480139 0.8480139 0.8480139 0.8480139 0.8480139 0.8480139 0.8376825 0.8376825 0.8376825 0.8376825 0.8376825 0.8376825 0.8376825 0.8905933 0.8905933 0.8905933 0.8905933 0.8905933 0.8905933 0.8905933 0.8409193 0.8409193 0.8409193 0.8409193 0.8409193 0.8409193 0.8409193 0.7201032 0.7201032 0.7201032 0.7201032 0.7201032 0.7201032 0.7201032 7.2220340 7.2220340 7.2220340 7.2220340 7.2220340 7.2220340 7.2220340 5.9730858 5.9730858 5.9730858 5.9730858 5.9730858 5.9730858 5.9730858 5.2398552 5.2398552 5.2398552 5.2398552 5.2398552 5.2398552 5.2398552 7.9989984 7.9989984 7.9989984 7.9989984 7.9989984 7.9989984 7.9989984 6.3676167 6.3676167 6.3676167 6.3676167 6.3676167 6.3676167 6.3676167 5.9791929 5.9791929 5.9791929 5.9791929 5.9791929 5.9791929 5.9791929 6.3036719 6.3036719 6.3036719 6.3036719 6.3036719 6.3036719 6.3036719 8.4328852 8.4328852 8.4328852 8.4328852 8.4328852 8.4328852 8.4328852 0.7938565 0.7938565 0.7938565 0.7938565 0.7938565 0.7938565 0.7938565 0.8343540 0.8343540 0.8343540 0.8343540 0.8343540 0.8343540 0.8343540 0.8319541 0.8319541 0.8319541 0.8319541 0.8319541 0.8319541 0.8319541 0.8372078 0.8372078 0.8372078 0.8372078 0.8372078 0.8372078 0.8372078 0.8032849 0.8032849 0.8032849 0.8032849 0.8032849 0.8032849 0.8032849 0.8440883 0.8440883 0.8440883 0.8440883 0.8440883 0.8440883 0.8440883 0.6683051 0.6683051 0.6683051 0.6683051 0.6683051 0.6683051 0.6683051 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 919.29 TCPU 912.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 929.43 TCPU 922.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 930.03 TCPU 922.80 NUMERICALLY INTEGRATED DENSITY 1049.9951733896 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 932.52 TCPU 925.29 CYC 57 ETOT(AU) -7.047508796559E+03 DETOT 2.46E-02 tst 7.96E-07 PX 4.14E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 934.05 TCPU 926.81 DIIS TEST: 0.47441E+01 AT SCF CYCLE 57 - DIIS ACTIVE - HISTORY: 57 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 935.59 TCPU 928.35 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7272053E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5732664E-01 AU INDIRECT ENERGY BAND GAP: 0.4189 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5732664E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 935.73 TCPU 928.48 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0762668 8.0762668 8.0762668 8.0762668 8.0762668 8.0762668 8.0762668 6.3594171 6.3594171 6.3594171 6.3594171 6.3594171 6.3594171 6.3594171 5.7164081 5.7164081 5.7164081 5.7164081 5.7164081 5.7164081 5.7164081 8.3058874 8.3058874 8.3058874 8.3058874 8.3058874 8.3058874 8.3058874 0.7824871 0.7824871 0.7824871 0.7824871 0.7824871 0.7824871 0.7824871 0.8693446 0.8693446 0.8693446 0.8693446 0.8693446 0.8693446 0.8693446 0.8713257 0.8713257 0.8713257 0.8713257 0.8713257 0.8713257 0.8713257 5.5948761 5.5948761 5.5948761 5.5948761 5.5948761 5.5948761 5.5948761 8.2932225 8.2932225 8.2932225 8.2932225 8.2932225 8.2932225 8.2932225 7.2170744 7.2170744 7.2170744 7.2170744 7.2170744 7.2170744 7.2170744 6.0935138 6.0935138 6.0935138 6.0935138 6.0935138 6.0935138 6.0935138 6.0100125 6.0100125 6.0100125 6.0100125 6.0100125 6.0100125 6.0100125 6.3296959 6.3296959 6.3296959 6.3296959 6.3296959 6.3296959 6.3296959 6.2509487 6.2509487 6.2509487 6.2509487 6.2509487 6.2509487 6.2509487 8.3809308 8.3809308 8.3809308 8.3809308 8.3809308 8.3809308 8.3809308 0.8169057 0.8169057 0.8169057 0.8169057 0.8169057 0.8169057 0.8169057 0.7675336 0.7675336 0.7675336 0.7675336 0.7675336 0.7675336 0.7675336 0.8477650 0.8477650 0.8477650 0.8477650 0.8477650 0.8477650 0.8477650 0.8372637 0.8372637 0.8372637 0.8372637 0.8372637 0.8372637 0.8372637 0.8909734 0.8909734 0.8909734 0.8909734 0.8909734 0.8909734 0.8909734 0.8412083 0.8412083 0.8412083 0.8412083 0.8412083 0.8412083 0.8412083 0.7200133 0.7200133 0.7200133 0.7200133 0.7200133 0.7200133 0.7200133 7.2224641 7.2224641 7.2224641 7.2224641 7.2224641 7.2224641 7.2224641 5.9726471 5.9726471 5.9726471 5.9726471 5.9726471 5.9726471 5.9726471 5.2406419 5.2406419 5.2406419 5.2406419 5.2406419 5.2406419 5.2406419 7.9962415 7.9962415 7.9962415 7.9962415 7.9962415 7.9962415 7.9962415 6.3652079 6.3652079 6.3652079 6.3652079 6.3652079 6.3652079 6.3652079 5.9806477 5.9806477 5.9806477 5.9806477 5.9806477 5.9806477 5.9806477 6.3029038 6.3029038 6.3029038 6.3029038 6.3029038 6.3029038 6.3029038 8.4327933 8.4327933 8.4327933 8.4327933 8.4327933 8.4327933 8.4327933 0.7940761 0.7940761 0.7940761 0.7940761 0.7940761 0.7940761 0.7940761 0.8348474 0.8348474 0.8348474 0.8348474 0.8348474 0.8348474 0.8348474 0.8320547 0.8320547 0.8320547 0.8320547 0.8320547 0.8320547 0.8320547 0.8366273 0.8366273 0.8366273 0.8366273 0.8366273 0.8366273 0.8366273 0.8033558 0.8033558 0.8033558 0.8033558 0.8033558 0.8033558 0.8033558 0.8443263 0.8443263 0.8443263 0.8443263 0.8443263 0.8443263 0.8443263 0.6680905 0.6680905 0.6680905 0.6680905 0.6680905 0.6680905 0.6680905 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 935.75 TCPU 928.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 945.91 TCPU 938.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 946.50 TCPU 939.22 NUMERICALLY INTEGRATED DENSITY 1049.9951799187 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 949.01 TCPU 941.72 CYC 58 ETOT(AU) -7.047498278815E+03 DETOT 1.05E-02 tst 4.76E-07 PX 2.02E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 950.64 TCPU 943.34 DIIS TEST: 0.47653E+01 AT SCF CYCLE 58 - DIIS ACTIVE - HISTORY: 58 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 951.86 TCPU 944.55 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7275052E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7275052E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5695799E-01 AU INDIRECT ENERGY BAND GAP: 0.4297 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5695798E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 951.99 TCPU 944.68 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0772811 8.0772811 8.0772811 8.0772811 8.0772811 8.0772811 8.0772811 6.3584845 6.3584845 6.3584845 6.3584845 6.3584845 6.3584845 6.3584845 5.7169036 5.7169036 5.7169036 5.7169036 5.7169036 5.7169036 5.7169036 8.3077261 8.3077261 8.3077261 8.3077261 8.3077261 8.3077261 8.3077261 0.7822545 0.7822545 0.7822545 0.7822545 0.7822545 0.7822545 0.7822545 0.8695377 0.8695377 0.8695377 0.8695377 0.8695377 0.8695377 0.8695377 0.8705001 0.8705001 0.8705001 0.8705001 0.8705001 0.8705001 0.8705001 5.5943884 5.5943884 5.5943884 5.5943884 5.5943884 5.5943884 5.5943884 8.2947783 8.2947783 8.2947783 8.2947783 8.2947783 8.2947783 8.2947783 7.2171275 7.2171275 7.2171275 7.2171275 7.2171275 7.2171275 7.2171275 6.0920146 6.0920146 6.0920146 6.0920146 6.0920146 6.0920146 6.0920146 6.0098980 6.0098980 6.0098980 6.0098980 6.0098980 6.0098980 6.0098980 6.3289219 6.3289219 6.3289219 6.3289219 6.3289219 6.3289219 6.3289219 6.2516772 6.2516772 6.2516772 6.2516772 6.2516772 6.2516772 6.2516772 8.3810748 8.3810748 8.3810748 8.3810748 8.3810748 8.3810748 8.3810748 0.8173233 0.8173233 0.8173233 0.8173233 0.8173233 0.8173233 0.8173233 0.7676676 0.7676676 0.7676676 0.7676676 0.7676676 0.7676676 0.7676676 0.8478126 0.8478126 0.8478126 0.8478126 0.8478126 0.8478126 0.8478126 0.8378274 0.8378274 0.8378274 0.8378274 0.8378274 0.8378274 0.8378274 0.8906114 0.8906114 0.8906114 0.8906114 0.8906114 0.8906114 0.8906114 0.8406371 0.8406371 0.8406371 0.8406371 0.8406371 0.8406371 0.8406371 0.7200302 0.7200302 0.7200302 0.7200302 0.7200302 0.7200302 0.7200302 7.2230051 7.2230051 7.2230051 7.2230051 7.2230051 7.2230051 7.2230051 5.9699166 5.9699166 5.9699166 5.9699166 5.9699166 5.9699166 5.9699166 5.2395020 5.2395020 5.2395020 5.2395020 5.2395020 5.2395020 5.2395020 7.9964572 7.9964572 7.9964572 7.9964572 7.9964572 7.9964572 7.9964572 6.3657704 6.3657704 6.3657704 6.3657704 6.3657704 6.3657704 6.3657704 5.9794991 5.9794991 5.9794991 5.9794991 5.9794991 5.9794991 5.9794991 6.3031639 6.3031639 6.3031639 6.3031639 6.3031639 6.3031639 6.3031639 8.4330243 8.4330243 8.4330243 8.4330243 8.4330243 8.4330243 8.4330243 0.7950522 0.7950522 0.7950522 0.7950522 0.7950522 0.7950522 0.7950522 0.8350208 0.8350208 0.8350208 0.8350208 0.8350208 0.8350208 0.8350208 0.8320774 0.8320774 0.8320774 0.8320774 0.8320774 0.8320774 0.8320774 0.8371294 0.8371294 0.8371294 0.8371294 0.8371294 0.8371294 0.8371294 0.8035488 0.8035488 0.8035488 0.8035488 0.8035488 0.8035488 0.8035488 0.8441318 0.8441318 0.8441318 0.8441318 0.8441318 0.8441318 0.8441318 0.6682229 0.6682229 0.6682229 0.6682229 0.6682229 0.6682229 0.6682229 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 952.01 TCPU 944.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 962.17 TCPU 954.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 962.78 TCPU 955.42 NUMERICALLY INTEGRATED DENSITY 1049.9951891671 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 965.28 TCPU 957.92 CYC 59 ETOT(AU) -7.047491438398E+03 DETOT 6.84E-03 tst 5.11E-07 PX 1.75E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 966.73 TCPU 959.36 DIIS TEST: 0.47791E+01 AT SCF CYCLE 59 - DIIS ACTIVE - HISTORY: 59 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 968.41 TCPU 961.03 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7268909E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5694437E-01 AU INDIRECT ENERGY BAND GAP: 0.4284 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5694437E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 968.55 TCPU 961.17 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0765247 8.0765247 8.0765247 8.0765247 8.0765247 8.0765247 8.0765247 6.3585342 6.3585342 6.3585342 6.3585342 6.3585342 6.3585342 6.3585342 5.7166856 5.7166856 5.7166856 5.7166856 5.7166856 5.7166856 5.7166856 8.3086480 8.3086480 8.3086480 8.3086480 8.3086480 8.3086480 8.3086480 0.7824814 0.7824814 0.7824814 0.7824814 0.7824814 0.7824814 0.7824814 0.8692912 0.8692912 0.8692912 0.8692912 0.8692912 0.8692912 0.8692912 0.8706891 0.8706891 0.8706891 0.8706891 0.8706891 0.8706891 0.8706891 5.5949758 5.5949758 5.5949758 5.5949758 5.5949758 5.5949758 5.5949758 8.2944376 8.2944376 8.2944376 8.2944376 8.2944376 8.2944376 8.2944376 7.2165041 7.2165041 7.2165041 7.2165041 7.2165041 7.2165041 7.2165041 6.0920369 6.0920369 6.0920369 6.0920369 6.0920369 6.0920369 6.0920369 6.0099557 6.0099557 6.0099557 6.0099557 6.0099557 6.0099557 6.0099557 6.3289255 6.3289255 6.3289255 6.3289255 6.3289255 6.3289255 6.3289255 6.2521012 6.2521012 6.2521012 6.2521012 6.2521012 6.2521012 6.2521012 8.3809795 8.3809795 8.3809795 8.3809795 8.3809795 8.3809795 8.3809795 0.8173799 0.8173799 0.8173799 0.8173799 0.8173799 0.8173799 0.8173799 0.7674900 0.7674900 0.7674900 0.7674900 0.7674900 0.7674900 0.7674900 0.8477700 0.8477700 0.8477700 0.8477700 0.8477700 0.8477700 0.8477700 0.8377960 0.8377960 0.8377960 0.8377960 0.8377960 0.8377960 0.8377960 0.8905277 0.8905277 0.8905277 0.8905277 0.8905277 0.8905277 0.8905277 0.8407054 0.8407054 0.8407054 0.8407054 0.8407054 0.8407054 0.8407054 0.7200657 0.7200657 0.7200657 0.7200657 0.7200657 0.7200657 0.7200657 7.2231182 7.2231182 7.2231182 7.2231182 7.2231182 7.2231182 7.2231182 5.9697934 5.9697934 5.9697934 5.9697934 5.9697934 5.9697934 5.9697934 5.2400512 5.2400512 5.2400512 5.2400512 5.2400512 5.2400512 5.2400512 7.9959617 7.9959617 7.9959617 7.9959617 7.9959617 7.9959617 7.9959617 6.3657612 6.3657612 6.3657612 6.3657612 6.3657612 6.3657612 6.3657612 5.9793819 5.9793819 5.9793819 5.9793819 5.9793819 5.9793819 5.9793819 6.3031656 6.3031656 6.3031656 6.3031656 6.3031656 6.3031656 6.3031656 8.4329474 8.4329474 8.4329474 8.4329474 8.4329474 8.4329474 8.4329474 0.7949922 0.7949922 0.7949922 0.7949922 0.7949922 0.7949922 0.7949922 0.8350003 0.8350003 0.8350003 0.8350003 0.8350003 0.8350003 0.8350003 0.8322172 0.8322172 0.8322172 0.8322172 0.8322172 0.8322172 0.8322172 0.8372155 0.8372155 0.8372155 0.8372155 0.8372155 0.8372155 0.8372155 0.8035442 0.8035442 0.8035442 0.8035442 0.8035442 0.8035442 0.8035442 0.8440737 0.8440737 0.8440737 0.8440737 0.8440737 0.8440737 0.8440737 0.6682710 0.6682710 0.6682710 0.6682710 0.6682710 0.6682710 0.6682710 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 968.57 TCPU 961.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 978.72 TCPU 971.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 979.32 TCPU 971.90 NUMERICALLY INTEGRATED DENSITY 1049.9951885386 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 981.83 TCPU 974.40 CYC 60 ETOT(AU) -7.047492830829E+03 DETOT -1.39E-03 tst 3.03E-08 PX 2.83E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 983.44 TCPU 976.01 DIIS TEST: 0.47735E+01 AT SCF CYCLE 60 - DIIS ACTIVE - HISTORY: 60 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 984.89 TCPU 977.45 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7263305E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7263305E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5697161E-01 AU INDIRECT ENERGY BAND GAP: 0.4262 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5697161E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 985.03 TCPU 977.59 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0761435 8.0761435 8.0761435 8.0761435 8.0761435 8.0761435 8.0761435 6.3585748 6.3585748 6.3585748 6.3585748 6.3585748 6.3585748 6.3585748 5.7165857 5.7165857 5.7165857 5.7165857 5.7165857 5.7165857 5.7165857 8.3088768 8.3088768 8.3088768 8.3088768 8.3088768 8.3088768 8.3088768 0.7825481 0.7825481 0.7825481 0.7825481 0.7825481 0.7825481 0.7825481 0.8692673 0.8692673 0.8692673 0.8692673 0.8692673 0.8692673 0.8692673 0.8707003 0.8707003 0.8707003 0.8707003 0.8707003 0.8707003 0.8707003 5.5950023 5.5950023 5.5950023 5.5950023 5.5950023 5.5950023 5.5950023 8.2944999 8.2944999 8.2944999 8.2944999 8.2944999 8.2944999 8.2944999 7.2163988 7.2163988 7.2163988 7.2163988 7.2163988 7.2163988 7.2163988 6.0920519 6.0920519 6.0920519 6.0920519 6.0920519 6.0920519 6.0920519 6.0099270 6.0099270 6.0099270 6.0099270 6.0099270 6.0099270 6.0099270 6.3289370 6.3289370 6.3289370 6.3289370 6.3289370 6.3289370 6.3289370 6.2521201 6.2521201 6.2521201 6.2521201 6.2521201 6.2521201 6.2521201 8.3809798 8.3809798 8.3809798 8.3809798 8.3809798 8.3809798 8.3809798 0.8173440 0.8173440 0.8173440 0.8173440 0.8173440 0.8173440 0.8173440 0.7675369 0.7675369 0.7675369 0.7675369 0.7675369 0.7675369 0.7675369 0.8477972 0.8477972 0.8477972 0.8477972 0.8477972 0.8477972 0.8477972 0.8377895 0.8377895 0.8377895 0.8377895 0.8377895 0.8377895 0.8377895 0.8905055 0.8905055 0.8905055 0.8905055 0.8905055 0.8905055 0.8905055 0.8407195 0.8407195 0.8407195 0.8407195 0.8407195 0.8407195 0.8407195 0.7200472 0.7200472 0.7200472 0.7200472 0.7200472 0.7200472 0.7200472 7.2230400 7.2230400 7.2230400 7.2230400 7.2230400 7.2230400 7.2230400 5.9697969 5.9697969 5.9697969 5.9697969 5.9697969 5.9697969 5.9697969 5.2403109 5.2403109 5.2403109 5.2403109 5.2403109 5.2403109 5.2403109 7.9959478 7.9959478 7.9959478 7.9959478 7.9959478 7.9959478 7.9959478 6.3657483 6.3657483 6.3657483 6.3657483 6.3657483 6.3657483 6.3657483 5.9793503 5.9793503 5.9793503 5.9793503 5.9793503 5.9793503 5.9793503 6.3031513 6.3031513 6.3031513 6.3031513 6.3031513 6.3031513 6.3031513 8.4329629 8.4329629 8.4329629 8.4329629 8.4329629 8.4329629 8.4329629 0.7950192 0.7950192 0.7950192 0.7950192 0.7950192 0.7950192 0.7950192 0.8350166 0.8350166 0.8350166 0.8350166 0.8350166 0.8350166 0.8350166 0.8322023 0.8322023 0.8322023 0.8322023 0.8322023 0.8322023 0.8322023 0.8372240 0.8372240 0.8372240 0.8372240 0.8372240 0.8372240 0.8372240 0.8035345 0.8035345 0.8035345 0.8035345 0.8035345 0.8035345 0.8035345 0.8440772 0.8440772 0.8440772 0.8440772 0.8440772 0.8440772 0.8440772 0.6682647 0.6682647 0.6682647 0.6682647 0.6682647 0.6682647 0.6682647 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 985.05 TCPU 977.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 995.20 TCPU 987.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 995.80 TCPU 988.32 NUMERICALLY INTEGRATED DENSITY 1049.9951871955 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 998.23 TCPU 990.75 CYC 61 ETOT(AU) -7.047494405633E+03 DETOT -1.57E-03 tst 3.47E-09 PX 7.08E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 999.60 TCPU 992.11 DIIS TEST: 0.47695E+01 AT SCF CYCLE 61 - DIIS ACTIVE - HISTORY: 61 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1001.03 TCPU 993.54 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7268392E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7268392E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5693317E-01 AU INDIRECT ENERGY BAND GAP: 0.4286 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1001.17 TCPU 993.67 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0764113 8.0764113 8.0764113 8.0764113 8.0764113 8.0764113 8.0764113 6.3585609 6.3585609 6.3585609 6.3585609 6.3585609 6.3585609 6.3585609 5.7166040 5.7166040 5.7166040 5.7166040 5.7166040 5.7166040 5.7166040 8.3088662 8.3088662 8.3088662 8.3088662 8.3088662 8.3088662 8.3088662 0.7824950 0.7824950 0.7824950 0.7824950 0.7824950 0.7824950 0.7824950 0.8692544 0.8692544 0.8692544 0.8692544 0.8692544 0.8692544 0.8692544 0.8706875 0.8706875 0.8706875 0.8706875 0.8706875 0.8706875 0.8706875 5.5949470 5.5949470 5.5949470 5.5949470 5.5949470 5.5949470 5.5949470 8.2945275 8.2945275 8.2945275 8.2945275 8.2945275 8.2945275 8.2945275 7.2164512 7.2164512 7.2164512 7.2164512 7.2164512 7.2164512 7.2164512 6.0920391 6.0920391 6.0920391 6.0920391 6.0920391 6.0920391 6.0920391 6.0099103 6.0099103 6.0099103 6.0099103 6.0099103 6.0099103 6.0099103 6.3289475 6.3289475 6.3289475 6.3289475 6.3289475 6.3289475 6.3289475 6.2521162 6.2521162 6.2521162 6.2521162 6.2521162 6.2521162 6.2521162 8.3809886 8.3809886 8.3809886 8.3809886 8.3809886 8.3809886 8.3809886 0.8173804 0.8173804 0.8173804 0.8173804 0.8173804 0.8173804 0.8173804 0.7675040 0.7675040 0.7675040 0.7675040 0.7675040 0.7675040 0.7675040 0.8477773 0.8477773 0.8477773 0.8477773 0.8477773 0.8477773 0.8477773 0.8377933 0.8377933 0.8377933 0.8377933 0.8377933 0.8377933 0.8377933 0.8905156 0.8905156 0.8905156 0.8905156 0.8905156 0.8905156 0.8905156 0.8407169 0.8407169 0.8407169 0.8407169 0.8407169 0.8407169 0.8407169 0.7200616 0.7200616 0.7200616 0.7200616 0.7200616 0.7200616 0.7200616 7.2230742 7.2230742 7.2230742 7.2230742 7.2230742 7.2230742 7.2230742 5.9697356 5.9697356 5.9697356 5.9697356 5.9697356 5.9697356 5.9697356 5.2401290 5.2401290 5.2401290 5.2401290 5.2401290 5.2401290 5.2401290 7.9958995 7.9958995 7.9958995 7.9958995 7.9958995 7.9958995 7.9958995 6.3657396 6.3657396 6.3657396 6.3657396 6.3657396 6.3657396 6.3657396 5.9793355 5.9793355 5.9793355 5.9793355 5.9793355 5.9793355 5.9793355 6.3031394 6.3031394 6.3031394 6.3031394 6.3031394 6.3031394 6.3031394 8.4329694 8.4329694 8.4329694 8.4329694 8.4329694 8.4329694 8.4329694 0.7950252 0.7950252 0.7950252 0.7950252 0.7950252 0.7950252 0.7950252 0.8350136 0.8350136 0.8350136 0.8350136 0.8350136 0.8350136 0.8350136 0.8322246 0.8322246 0.8322246 0.8322246 0.8322246 0.8322246 0.8322246 0.8372323 0.8372323 0.8372323 0.8372323 0.8372323 0.8372323 0.8372323 0.8035776 0.8035776 0.8035776 0.8035776 0.8035776 0.8035776 0.8035776 0.8440775 0.8440775 0.8440775 0.8440775 0.8440775 0.8440775 0.8440775 0.6682713 0.6682713 0.6682713 0.6682713 0.6682713 0.6682713 0.6682713 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1001.19 TCPU 993.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1011.34 TCPU 1003.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1011.94 TCPU 1004.41 NUMERICALLY INTEGRATED DENSITY 1049.9951881816 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1014.45 TCPU 1006.90 CYC 62 ETOT(AU) -7.047493052885E+03 DETOT 1.35E-03 tst 2.54E-09 PX 3.26E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1016.05 TCPU 1008.50 DIIS TEST: 0.47727E+01 AT SCF CYCLE 62 - DIIS ACTIVE - HISTORY: 62 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1017.40 TCPU 1009.84 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7270776E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7270776E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5691537E-01 AU INDIRECT ENERGY BAND GAP: 0.4297 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1017.53 TCPU 1009.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0767027 8.0767027 8.0767027 8.0767027 8.0767027 8.0767027 8.0767027 6.3584716 6.3584716 6.3584716 6.3584716 6.3584716 6.3584716 6.3584716 5.7165915 5.7165915 5.7165915 5.7165915 5.7165915 5.7165915 5.7165915 8.3088865 8.3088865 8.3088865 8.3088865 8.3088865 8.3088865 8.3088865 0.7824096 0.7824096 0.7824096 0.7824096 0.7824096 0.7824096 0.7824096 0.8692357 0.8692357 0.8692357 0.8692357 0.8692357 0.8692357 0.8692357 0.8706737 0.8706737 0.8706737 0.8706737 0.8706737 0.8706737 0.8706737 5.5948215 5.5948215 5.5948215 5.5948215 5.5948215 5.5948215 5.5948215 8.2946030 8.2946030 8.2946030 8.2946030 8.2946030 8.2946030 8.2946030 7.2165545 7.2165545 7.2165545 7.2165545 7.2165545 7.2165545 7.2165545 6.0919412 6.0919412 6.0919412 6.0919412 6.0919412 6.0919412 6.0919412 6.0098936 6.0098936 6.0098936 6.0098936 6.0098936 6.0098936 6.0098936 6.3289607 6.3289607 6.3289607 6.3289607 6.3289607 6.3289607 6.3289607 6.2521048 6.2521048 6.2521048 6.2521048 6.2521048 6.2521048 6.2521048 8.3809859 8.3809859 8.3809859 8.3809859 8.3809859 8.3809859 8.3809859 0.8175408 0.8175408 0.8175408 0.8175408 0.8175408 0.8175408 0.8175408 0.7674489 0.7674489 0.7674489 0.7674489 0.7674489 0.7674489 0.7674489 0.8477334 0.8477334 0.8477334 0.8477334 0.8477334 0.8477334 0.8477334 0.8377998 0.8377998 0.8377998 0.8377998 0.8377998 0.8377998 0.8377998 0.8904764 0.8904764 0.8904764 0.8904764 0.8904764 0.8904764 0.8904764 0.8406969 0.8406969 0.8406969 0.8406969 0.8406969 0.8406969 0.8406969 0.7201192 0.7201192 0.7201192 0.7201192 0.7201192 0.7201192 0.7201192 7.2231128 7.2231128 7.2231128 7.2231128 7.2231128 7.2231128 7.2231128 5.9697396 5.9697396 5.9697396 5.9697396 5.9697396 5.9697396 5.9697396 5.2400076 5.2400076 5.2400076 5.2400076 5.2400076 5.2400076 5.2400076 7.9958616 7.9958616 7.9958616 7.9958616 7.9958616 7.9958616 7.9958616 6.3657309 6.3657309 6.3657309 6.3657309 6.3657309 6.3657309 6.3657309 5.9793267 5.9793267 5.9793267 5.9793267 5.9793267 5.9793267 5.9793267 6.3030945 6.3030945 6.3030945 6.3030945 6.3030945 6.3030945 6.3030945 8.4329588 8.4329588 8.4329588 8.4329588 8.4329588 8.4329588 8.4329588 0.7950036 0.7950036 0.7950036 0.7950036 0.7950036 0.7950036 0.7950036 0.8349932 0.8349932 0.8349932 0.8349932 0.8349932 0.8349932 0.8349932 0.8322496 0.8322496 0.8322496 0.8322496 0.8322496 0.8322496 0.8322496 0.8372384 0.8372384 0.8372384 0.8372384 0.8372384 0.8372384 0.8372384 0.8036900 0.8036900 0.8036900 0.8036900 0.8036900 0.8036900 0.8036900 0.8440644 0.8440644 0.8440644 0.8440644 0.8440644 0.8440644 0.8440644 0.6682762 0.6682762 0.6682762 0.6682762 0.6682762 0.6682762 0.6682762 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1017.55 TCPU 1010.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1027.71 TCPU 1020.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1028.32 TCPU 1020.73 NUMERICALLY INTEGRATED DENSITY 1049.9951892973 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1030.83 TCPU 1023.23 CYC 63 ETOT(AU) -7.047492081846E+03 DETOT 9.71E-04 tst 1.10E-09 PX 5.77E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1032.41 TCPU 1024.80 DIIS TEST: 0.47755E+01 AT SCF CYCLE 63 - DIIS ACTIVE - HISTORY: 63 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1033.88 TCPU 1026.26 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7278491E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7278491E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5684837E-01 AU INDIRECT ENERGY BAND GAP: 0.4337 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5684837E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1034.01 TCPU 1026.39 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0773695 8.0773695 8.0773695 8.0773695 8.0773695 8.0773695 8.0773695 6.3584303 6.3584303 6.3584303 6.3584303 6.3584303 6.3584303 6.3584303 5.7165843 5.7165843 5.7165843 5.7165843 5.7165843 5.7165843 5.7165843 8.3089073 8.3089073 8.3089073 8.3089073 8.3089073 8.3089073 8.3089073 0.7822396 0.7822396 0.7822396 0.7822396 0.7822396 0.7822396 0.7822396 0.8691974 0.8691974 0.8691974 0.8691974 0.8691974 0.8691974 0.8691974 0.8706046 0.8706046 0.8706046 0.8706046 0.8706046 0.8706046 0.8706046 5.5945898 5.5945898 5.5945898 5.5945898 5.5945898 5.5945898 5.5945898 8.2947314 8.2947314 8.2947314 8.2947314 8.2947314 8.2947314 8.2947314 7.2166559 7.2166559 7.2166559 7.2166559 7.2166559 7.2166559 7.2166559 6.0917885 6.0917885 6.0917885 6.0917885 6.0917885 6.0917885 6.0917885 6.0098772 6.0098772 6.0098772 6.0098772 6.0098772 6.0098772 6.0098772 6.3290053 6.3290053 6.3290053 6.3290053 6.3290053 6.3290053 6.3290053 6.2521170 6.2521170 6.2521170 6.2521170 6.2521170 6.2521170 6.2521170 8.3809602 8.3809602 8.3809602 8.3809602 8.3809602 8.3809602 8.3809602 0.8178421 0.8178421 0.8178421 0.8178421 0.8178421 0.8178421 0.8178421 0.7673560 0.7673560 0.7673560 0.7673560 0.7673560 0.7673560 0.7673560 0.8476510 0.8476510 0.8476510 0.8476510 0.8476510 0.8476510 0.8476510 0.8378310 0.8378310 0.8378310 0.8378310 0.8378310 0.8378310 0.8378310 0.8904018 0.8904018 0.8904018 0.8904018 0.8904018 0.8904018 0.8904018 0.8406376 0.8406376 0.8406376 0.8406376 0.8406376 0.8406376 0.8406376 0.7202210 0.7202210 0.7202210 0.7202210 0.7202210 0.7202210 0.7202210 7.2231387 7.2231387 7.2231387 7.2231387 7.2231387 7.2231387 7.2231387 5.9697159 5.9697159 5.9697159 5.9697159 5.9697159 5.9697159 5.9697159 5.2396101 5.2396101 5.2396101 5.2396101 5.2396101 5.2396101 5.2396101 7.9957833 7.9957833 7.9957833 7.9957833 7.9957833 7.9957833 7.9957833 6.3657008 6.3657008 6.3657008 6.3657008 6.3657008 6.3657008 6.3657008 5.9793335 5.9793335 5.9793335 5.9793335 5.9793335 5.9793335 5.9793335 6.3030126 6.3030126 6.3030126 6.3030126 6.3030126 6.3030126 6.3030126 8.4329607 8.4329607 8.4329607 8.4329607 8.4329607 8.4329607 8.4329607 0.7949823 0.7949823 0.7949823 0.7949823 0.7949823 0.7949823 0.7949823 0.8349811 0.8349811 0.8349811 0.8349811 0.8349811 0.8349811 0.8349811 0.8322664 0.8322664 0.8322664 0.8322664 0.8322664 0.8322664 0.8322664 0.8372588 0.8372588 0.8372588 0.8372588 0.8372588 0.8372588 0.8372588 0.8039285 0.8039285 0.8039285 0.8039285 0.8039285 0.8039285 0.8039285 0.8440643 0.8440643 0.8440643 0.8440643 0.8440643 0.8440643 0.8440643 0.6682643 0.6682643 0.6682643 0.6682643 0.6682643 0.6682643 0.6682643 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1034.03 TCPU 1026.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1044.18 TCPU 1036.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1044.78 TCPU 1037.13 NUMERICALLY INTEGRATED DENSITY 1049.9951916223 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1047.28 TCPU 1039.61 CYC 64 ETOT(AU) -7.047489283512E+03 DETOT 2.80E-03 tst 8.49E-09 PX 6.52E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1048.90 TCPU 1041.23 DIIS TEST: 0.47835E+01 AT SCF CYCLE 64 - DIIS ACTIVE - HISTORY: 64 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1050.20 TCPU 1042.53 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7247450E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5707455E-01 AU INDIRECT ENERGY BAND GAP: 0.4191 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5707455E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1050.34 TCPU 1042.66 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0759829 8.0759829 8.0759829 8.0759829 8.0759829 8.0759829 8.0759829 6.3584978 6.3584978 6.3584978 6.3584978 6.3584978 6.3584978 6.3584978 5.7164794 5.7164794 5.7164794 5.7164794 5.7164794 5.7164794 5.7164794 8.3089987 8.3089987 8.3089987 8.3089987 8.3089987 8.3089987 8.3089987 0.7825039 0.7825039 0.7825039 0.7825039 0.7825039 0.7825039 0.7825039 0.8692445 0.8692445 0.8692445 0.8692445 0.8692445 0.8692445 0.8692445 0.8705322 0.8705322 0.8705322 0.8705322 0.8705322 0.8705322 0.8705322 5.5945859 5.5945859 5.5945859 5.5945859 5.5945859 5.5945859 5.5945859 8.2945271 8.2945271 8.2945271 8.2945271 8.2945271 8.2945271 8.2945271 7.2163091 7.2163091 7.2163091 7.2163091 7.2163091 7.2163091 7.2163091 6.0915952 6.0915952 6.0915952 6.0915952 6.0915952 6.0915952 6.0915952 6.0099094 6.0099094 6.0099094 6.0099094 6.0099094 6.0099094 6.0099094 6.3291600 6.3291600 6.3291600 6.3291600 6.3291600 6.3291600 6.3291600 6.2524925 6.2524925 6.2524925 6.2524925 6.2524925 6.2524925 6.2524925 8.3807946 8.3807946 8.3807946 8.3807946 8.3807946 8.3807946 8.3807946 0.8182758 0.8182758 0.8182758 0.8182758 0.8182758 0.8182758 0.8182758 0.7674566 0.7674566 0.7674566 0.7674566 0.7674566 0.7674566 0.7674566 0.8476727 0.8476727 0.8476727 0.8476727 0.8476727 0.8476727 0.8476727 0.8377901 0.8377901 0.8377901 0.8377901 0.8377901 0.8377901 0.8377901 0.8899801 0.8899801 0.8899801 0.8899801 0.8899801 0.8899801 0.8899801 0.8403899 0.8403899 0.8403899 0.8403899 0.8403899 0.8403899 0.8403899 0.7203587 0.7203587 0.7203587 0.7203587 0.7203587 0.7203587 0.7203587 7.2228413 7.2228413 7.2228413 7.2228413 7.2228413 7.2228413 7.2228413 5.9705192 5.9705192 5.9705192 5.9705192 5.9705192 5.9705192 5.9705192 5.2402623 5.2402623 5.2402623 5.2402623 5.2402623 5.2402623 5.2402623 7.9963243 7.9963243 7.9963243 7.9963243 7.9963243 7.9963243 7.9963243 6.3656930 6.3656930 6.3656930 6.3656930 6.3656930 6.3656930 6.3656930 5.9793241 5.9793241 5.9793241 5.9793241 5.9793241 5.9793241 5.9793241 6.3029016 6.3029016 6.3029016 6.3029016 6.3029016 6.3029016 6.3029016 8.4330581 8.4330581 8.4330581 8.4330581 8.4330581 8.4330581 8.4330581 0.7948921 0.7948921 0.7948921 0.7948921 0.7948921 0.7948921 0.7948921 0.8350126 0.8350126 0.8350126 0.8350126 0.8350126 0.8350126 0.8350126 0.8319773 0.8319773 0.8319773 0.8319773 0.8319773 0.8319773 0.8319773 0.8372849 0.8372849 0.8372849 0.8372849 0.8372849 0.8372849 0.8372849 0.8042022 0.8042022 0.8042022 0.8042022 0.8042022 0.8042022 0.8042022 0.8441111 0.8441111 0.8441111 0.8441111 0.8441111 0.8441111 0.8441111 0.6680586 0.6680586 0.6680586 0.6680586 0.6680586 0.6680586 0.6680586 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1050.36 TCPU 1042.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1060.50 TCPU 1052.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1061.10 TCPU 1053.39 NUMERICALLY INTEGRATED DENSITY 1049.9951863213 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1063.58 TCPU 1055.86 CYC 65 ETOT(AU) -7.047496660091E+03 DETOT -7.38E-03 tst 9.02E-08 PX 2.72E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1065.11 TCPU 1057.38 DIIS TEST: 0.47690E+01 AT SCF CYCLE 65 - DIIS ACTIVE - HISTORY: 65 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1066.43 TCPU 1058.69 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7261251E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7261251E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5707935E-01 AU INDIRECT ENERGY BAND GAP: 0.4227 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5707935E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1066.56 TCPU 1058.83 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0770354 8.0770354 8.0770354 8.0770354 8.0770354 8.0770354 8.0770354 6.3580998 6.3580998 6.3580998 6.3580998 6.3580998 6.3580998 6.3580998 5.7159880 5.7159880 5.7159880 5.7159880 5.7159880 5.7159880 5.7159880 8.3084745 8.3084745 8.3084745 8.3084745 8.3084745 8.3084745 8.3084745 0.7822110 0.7822110 0.7822110 0.7822110 0.7822110 0.7822110 0.7822110 0.8691668 0.8691668 0.8691668 0.8691668 0.8691668 0.8691668 0.8691668 0.8709235 0.8709235 0.8709235 0.8709235 0.8709235 0.8709235 0.8709235 5.5950320 5.5950320 5.5950320 5.5950320 5.5950320 5.5950320 5.5950320 8.2945957 8.2945957 8.2945957 8.2945957 8.2945957 8.2945957 8.2945957 7.2171987 7.2171987 7.2171987 7.2171987 7.2171987 7.2171987 7.2171987 6.0914687 6.0914687 6.0914687 6.0914687 6.0914687 6.0914687 6.0914687 6.0099676 6.0099676 6.0099676 6.0099676 6.0099676 6.0099676 6.0099676 6.3289284 6.3289284 6.3289284 6.3289284 6.3289284 6.3289284 6.3289284 6.2522703 6.2522703 6.2522703 6.2522703 6.2522703 6.2522703 6.2522703 8.3808251 8.3808251 8.3808251 8.3808251 8.3808251 8.3808251 8.3808251 0.8178021 0.8178021 0.8178021 0.8178021 0.8178021 0.8178021 0.8178021 0.7674419 0.7674419 0.7674419 0.7674419 0.7674419 0.7674419 0.7674419 0.8476587 0.8476587 0.8476587 0.8476587 0.8476587 0.8476587 0.8476587 0.8378255 0.8378255 0.8378255 0.8378255 0.8378255 0.8378255 0.8378255 0.8902234 0.8902234 0.8902234 0.8902234 0.8902234 0.8902234 0.8902234 0.8408736 0.8408736 0.8408736 0.8408736 0.8408736 0.8408736 0.8408736 0.7202543 0.7202543 0.7202543 0.7202543 0.7202543 0.7202543 0.7202543 7.2227791 7.2227791 7.2227791 7.2227791 7.2227791 7.2227791 7.2227791 5.9702438 5.9702438 5.9702438 5.9702438 5.9702438 5.9702438 5.9702438 5.2404835 5.2404835 5.2404835 5.2404835 5.2404835 5.2404835 5.2404835 7.9959239 7.9959239 7.9959239 7.9959239 7.9959239 7.9959239 7.9959239 6.3657516 6.3657516 6.3657516 6.3657516 6.3657516 6.3657516 6.3657516 5.9794683 5.9794683 5.9794683 5.9794683 5.9794683 5.9794683 5.9794683 6.3027551 6.3027551 6.3027551 6.3027551 6.3027551 6.3027551 6.3027551 8.4328891 8.4328891 8.4328891 8.4328891 8.4328891 8.4328891 8.4328891 0.7948097 0.7948097 0.7948097 0.7948097 0.7948097 0.7948097 0.7948097 0.8347635 0.8347635 0.8347635 0.8347635 0.8347635 0.8347635 0.8347635 0.8324292 0.8324292 0.8324292 0.8324292 0.8324292 0.8324292 0.8324292 0.8371802 0.8371802 0.8371802 0.8371802 0.8371802 0.8371802 0.8371802 0.8039280 0.8039280 0.8039280 0.8039280 0.8039280 0.8039280 0.8039280 0.8439694 0.8439694 0.8439694 0.8439694 0.8439694 0.8439694 0.8439694 0.6683604 0.6683604 0.6683604 0.6683604 0.6683604 0.6683604 0.6683604 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1066.58 TCPU 1058.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1076.73 TCPU 1068.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1077.33 TCPU 1069.55 NUMERICALLY INTEGRATED DENSITY 1049.9951904633 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1079.84 TCPU 1072.06 CYC 66 ETOT(AU) -7.047494247981E+03 DETOT 2.41E-03 tst 3.32E-07 PX 3.90E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1081.38 TCPU 1073.59 DIIS TEST: 0.47735E+01 AT SCF CYCLE 66 - DIIS ACTIVE - HISTORY: 66 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1083.00 TCPU 1075.21 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7258620E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7258620E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5710161E-01 AU INDIRECT ENERGY BAND GAP: 0.4214 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1083.14 TCPU 1075.34 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0768871 8.0768871 8.0768871 8.0768871 8.0768871 8.0768871 8.0768871 6.3582764 6.3582764 6.3582764 6.3582764 6.3582764 6.3582764 6.3582764 5.7158460 5.7158460 5.7158460 5.7158460 5.7158460 5.7158460 5.7158460 8.3085140 8.3085140 8.3085140 8.3085140 8.3085140 8.3085140 8.3085140 0.7822036 0.7822036 0.7822036 0.7822036 0.7822036 0.7822036 0.7822036 0.8692035 0.8692035 0.8692035 0.8692035 0.8692035 0.8692035 0.8692035 0.8709314 0.8709314 0.8709314 0.8709314 0.8709314 0.8709314 0.8709314 5.5950083 5.5950083 5.5950083 5.5950083 5.5950083 5.5950083 5.5950083 8.2946634 8.2946634 8.2946634 8.2946634 8.2946634 8.2946634 8.2946634 7.2171253 7.2171253 7.2171253 7.2171253 7.2171253 7.2171253 7.2171253 6.0914276 6.0914276 6.0914276 6.0914276 6.0914276 6.0914276 6.0914276 6.0100843 6.0100843 6.0100843 6.0100843 6.0100843 6.0100843 6.0100843 6.3289412 6.3289412 6.3289412 6.3289412 6.3289412 6.3289412 6.3289412 6.2522017 6.2522017 6.2522017 6.2522017 6.2522017 6.2522017 6.2522017 8.3807584 8.3807584 8.3807584 8.3807584 8.3807584 8.3807584 8.3807584 0.8177035 0.8177035 0.8177035 0.8177035 0.8177035 0.8177035 0.8177035 0.7674499 0.7674499 0.7674499 0.7674499 0.7674499 0.7674499 0.7674499 0.8476332 0.8476332 0.8476332 0.8476332 0.8476332 0.8476332 0.8476332 0.8378262 0.8378262 0.8378262 0.8378262 0.8378262 0.8378262 0.8378262 0.8902607 0.8902607 0.8902607 0.8902607 0.8902607 0.8902607 0.8902607 0.8409154 0.8409154 0.8409154 0.8409154 0.8409154 0.8409154 0.8409154 0.7202552 0.7202552 0.7202552 0.7202552 0.7202552 0.7202552 0.7202552 7.2228604 7.2228604 7.2228604 7.2228604 7.2228604 7.2228604 7.2228604 5.9702230 5.9702230 5.9702230 5.9702230 5.9702230 5.9702230 5.9702230 5.2406146 5.2406146 5.2406146 5.2406146 5.2406146 5.2406146 5.2406146 7.9959111 7.9959111 7.9959111 7.9959111 7.9959111 7.9959111 7.9959111 6.3657676 6.3657676 6.3657676 6.3657676 6.3657676 6.3657676 6.3657676 5.9794389 5.9794389 5.9794389 5.9794389 5.9794389 5.9794389 5.9794389 6.3028592 6.3028592 6.3028592 6.3028592 6.3028592 6.3028592 6.3028592 8.4328597 8.4328597 8.4328597 8.4328597 8.4328597 8.4328597 8.4328597 0.7947941 0.7947941 0.7947941 0.7947941 0.7947941 0.7947941 0.7947941 0.8347356 0.8347356 0.8347356 0.8347356 0.8347356 0.8347356 0.8347356 0.8324771 0.8324771 0.8324771 0.8324771 0.8324771 0.8324771 0.8324771 0.8371772 0.8371772 0.8371772 0.8371772 0.8371772 0.8371772 0.8371772 0.8038547 0.8038547 0.8038547 0.8038547 0.8038547 0.8038547 0.8038547 0.8439425 0.8439425 0.8439425 0.8439425 0.8439425 0.8439425 0.8439425 0.6683678 0.6683678 0.6683678 0.6683678 0.6683678 0.6683678 0.6683678 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1083.16 TCPU 1075.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1093.30 TCPU 1085.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1093.91 TCPU 1086.08 NUMERICALLY INTEGRATED DENSITY 1049.9951901882 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1096.42 TCPU 1088.58 CYC 67 ETOT(AU) -7.047494938897E+03 DETOT -6.91E-04 tst 1.63E-08 PX 9.36E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1097.96 TCPU 1090.12 DIIS TEST: 0.47720E+01 AT SCF CYCLE 67 - DIIS ACTIVE - HISTORY: 67 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1099.29 TCPU 1091.45 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7257933E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7257933E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5710849E-01 AU INDIRECT ENERGY BAND GAP: 0.4210 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5710849E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1099.45 TCPU 1091.60 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0768762 8.0768762 8.0768762 8.0768762 8.0768762 8.0768762 8.0768762 6.3582042 6.3582042 6.3582042 6.3582042 6.3582042 6.3582042 6.3582042 5.7159048 5.7159048 5.7159048 5.7159048 5.7159048 5.7159048 5.7159048 8.3085105 8.3085105 8.3085105 8.3085105 8.3085105 8.3085105 8.3085105 0.7822019 0.7822019 0.7822019 0.7822019 0.7822019 0.7822019 0.7822019 0.8691969 0.8691969 0.8691969 0.8691969 0.8691969 0.8691969 0.8691969 0.8709385 0.8709385 0.8709385 0.8709385 0.8709385 0.8709385 0.8709385 5.5950121 5.5950121 5.5950121 5.5950121 5.5950121 5.5950121 5.5950121 8.2946542 8.2946542 8.2946542 8.2946542 8.2946542 8.2946542 8.2946542 7.2171089 7.2171089 7.2171089 7.2171089 7.2171089 7.2171089 7.2171089 6.0914325 6.0914325 6.0914325 6.0914325 6.0914325 6.0914325 6.0914325 6.0100533 6.0100533 6.0100533 6.0100533 6.0100533 6.0100533 6.0100533 6.3289325 6.3289325 6.3289325 6.3289325 6.3289325 6.3289325 6.3289325 6.2521886 6.2521886 6.2521886 6.2521886 6.2521886 6.2521886 6.2521886 8.3807799 8.3807799 8.3807799 8.3807799 8.3807799 8.3807799 8.3807799 0.8177331 0.8177331 0.8177331 0.8177331 0.8177331 0.8177331 0.8177331 0.7674450 0.7674450 0.7674450 0.7674450 0.7674450 0.7674450 0.7674450 0.8476345 0.8476345 0.8476345 0.8476345 0.8476345 0.8476345 0.8476345 0.8378260 0.8378260 0.8378260 0.8378260 0.8378260 0.8378260 0.8378260 0.8902551 0.8902551 0.8902551 0.8902551 0.8902551 0.8902551 0.8902551 0.8409100 0.8409100 0.8409100 0.8409100 0.8409100 0.8409100 0.8409100 0.7202569 0.7202569 0.7202569 0.7202569 0.7202569 0.7202569 0.7202569 7.2228923 7.2228923 7.2228923 7.2228923 7.2228923 7.2228923 7.2228923 5.9702164 5.9702164 5.9702164 5.9702164 5.9702164 5.9702164 5.9702164 5.2406461 5.2406461 5.2406461 5.2406461 5.2406461 5.2406461 5.2406461 7.9959402 7.9959402 7.9959402 7.9959402 7.9959402 7.9959402 7.9959402 6.3657650 6.3657650 6.3657650 6.3657650 6.3657650 6.3657650 6.3657650 5.9794164 5.9794164 5.9794164 5.9794164 5.9794164 5.9794164 5.9794164 6.3028436 6.3028436 6.3028436 6.3028436 6.3028436 6.3028436 6.3028436 8.4328613 8.4328613 8.4328613 8.4328613 8.4328613 8.4328613 8.4328613 0.7947912 0.7947912 0.7947912 0.7947912 0.7947912 0.7947912 0.7947912 0.8347367 0.8347367 0.8347367 0.8347367 0.8347367 0.8347367 0.8347367 0.8324846 0.8324846 0.8324846 0.8324846 0.8324846 0.8324846 0.8324846 0.8371791 0.8371791 0.8371791 0.8371791 0.8371791 0.8371791 0.8371791 0.8038601 0.8038601 0.8038601 0.8038601 0.8038601 0.8038601 0.8038601 0.8439392 0.8439392 0.8439392 0.8439392 0.8439392 0.8439392 0.8439392 0.6683724 0.6683724 0.6683724 0.6683724 0.6683724 0.6683724 0.6683724 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1099.47 TCPU 1091.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1109.62 TCPU 1101.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1110.22 TCPU 1102.34 NUMERICALLY INTEGRATED DENSITY 1049.9951901376 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1112.66 TCPU 1104.77 CYC 68 ETOT(AU) -7.047495209251E+03 DETOT -2.70E-04 tst 7.99E-11 PX 4.92E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1114.49 TCPU 1106.58 DIIS TEST: 0.47713E+01 AT SCF CYCLE 68 - DIIS ACTIVE - HISTORY: 68 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1115.76 TCPU 1107.84 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7261018E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7261018E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5706985E-01 AU INDIRECT ENERGY BAND GAP: 0.4229 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5706985E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1115.90 TCPU 1107.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0769342 8.0769342 8.0769342 8.0769342 8.0769342 8.0769342 8.0769342 6.3583253 6.3583253 6.3583253 6.3583253 6.3583253 6.3583253 6.3583253 5.7157590 5.7157590 5.7157590 5.7157590 5.7157590 5.7157590 5.7157590 8.3084896 8.3084896 8.3084896 8.3084896 8.3084896 8.3084896 8.3084896 0.7822302 0.7822302 0.7822302 0.7822302 0.7822302 0.7822302 0.7822302 0.8692361 0.8692361 0.8692361 0.8692361 0.8692361 0.8692361 0.8692361 0.8709263 0.8709263 0.8709263 0.8709263 0.8709263 0.8709263 0.8709263 5.5949752 5.5949752 5.5949752 5.5949752 5.5949752 5.5949752 5.5949752 8.2946872 8.2946872 8.2946872 8.2946872 8.2946872 8.2946872 8.2946872 7.2172348 7.2172348 7.2172348 7.2172348 7.2172348 7.2172348 7.2172348 6.0914544 6.0914544 6.0914544 6.0914544 6.0914544 6.0914544 6.0914544 6.0101116 6.0101116 6.0101116 6.0101116 6.0101116 6.0101116 6.0101116 6.3289296 6.3289296 6.3289296 6.3289296 6.3289296 6.3289296 6.3289296 6.2522471 6.2522471 6.2522471 6.2522471 6.2522471 6.2522471 6.2522471 8.3807505 8.3807505 8.3807505 8.3807505 8.3807505 8.3807505 8.3807505 0.8176722 0.8176722 0.8176722 0.8176722 0.8176722 0.8176722 0.8176722 0.7674225 0.7674225 0.7674225 0.7674225 0.7674225 0.7674225 0.7674225 0.8476142 0.8476142 0.8476142 0.8476142 0.8476142 0.8476142 0.8476142 0.8378403 0.8378403 0.8378403 0.8378403 0.8378403 0.8378403 0.8378403 0.8902528 0.8902528 0.8902528 0.8902528 0.8902528 0.8902528 0.8902528 0.8409046 0.8409046 0.8409046 0.8409046 0.8409046 0.8409046 0.8409046 0.7202596 0.7202596 0.7202596 0.7202596 0.7202596 0.7202596 0.7202596 7.2228337 7.2228337 7.2228337 7.2228337 7.2228337 7.2228337 7.2228337 5.9702044 5.9702044 5.9702044 5.9702044 5.9702044 5.9702044 5.9702044 5.2404493 5.2404493 5.2404493 5.2404493 5.2404493 5.2404493 5.2404493 7.9959086 7.9959086 7.9959086 7.9959086 7.9959086 7.9959086 7.9959086 6.3658312 6.3658312 6.3658312 6.3658312 6.3658312 6.3658312 6.3658312 5.9794902 5.9794902 5.9794902 5.9794902 5.9794902 5.9794902 5.9794902 6.3028800 6.3028800 6.3028800 6.3028800 6.3028800 6.3028800 6.3028800 8.4328305 8.4328305 8.4328305 8.4328305 8.4328305 8.4328305 8.4328305 0.7947916 0.7947916 0.7947916 0.7947916 0.7947916 0.7947916 0.7947916 0.8347153 0.8347153 0.8347153 0.8347153 0.8347153 0.8347153 0.8347153 0.8324679 0.8324679 0.8324679 0.8324679 0.8324679 0.8324679 0.8324679 0.8371814 0.8371814 0.8371814 0.8371814 0.8371814 0.8371814 0.8371814 0.8038453 0.8038453 0.8038453 0.8038453 0.8038453 0.8038453 0.8038453 0.8439479 0.8439479 0.8439479 0.8439479 0.8439479 0.8439479 0.8439479 0.6683654 0.6683654 0.6683654 0.6683654 0.6683654 0.6683654 0.6683654 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1115.92 TCPU 1108.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1126.07 TCPU 1118.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1126.67 TCPU 1118.71 NUMERICALLY INTEGRATED DENSITY 1049.9951908182 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1129.16 TCPU 1121.19 CYC 69 ETOT(AU) -7.047494177066E+03 DETOT 1.03E-03 tst 1.76E-09 PX 7.61E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1130.77 TCPU 1122.80 DIIS TEST: 0.47735E+01 AT SCF CYCLE 69 - DIIS ACTIVE - HISTORY: 69 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1132.05 TCPU 1124.07 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7303149E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5656397E-01 AU DIRECT ENERGY BAND GAP: 0.4481 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1132.19 TCPU 1124.21 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0784124 8.0784124 8.0784124 8.0784124 8.0784124 8.0784124 8.0784124 6.3585312 6.3585312 6.3585312 6.3585312 6.3585312 6.3585312 6.3585312 5.7156456 5.7156456 5.7156456 5.7156456 5.7156456 5.7156456 5.7156456 8.3085860 8.3085860 8.3085860 8.3085860 8.3085860 8.3085860 8.3085860 0.7822111 0.7822111 0.7822111 0.7822111 0.7822111 0.7822111 0.7822111 0.8693720 0.8693720 0.8693720 0.8693720 0.8693720 0.8693720 0.8693720 0.8708065 0.8708065 0.8708065 0.8708065 0.8708065 0.8708065 0.8708065 5.5945309 5.5945309 5.5945309 5.5945309 5.5945309 5.5945309 5.5945309 8.2949678 8.2949678 8.2949678 8.2949678 8.2949678 8.2949678 8.2949678 7.2179243 7.2179243 7.2179243 7.2179243 7.2179243 7.2179243 7.2179243 6.0918819 6.0918819 6.0918819 6.0918819 6.0918819 6.0918819 6.0918819 6.0102272 6.0102272 6.0102272 6.0102272 6.0102272 6.0102272 6.0102272 6.3291357 6.3291357 6.3291357 6.3291357 6.3291357 6.3291357 6.3291357 6.2525950 6.2525950 6.2525950 6.2525950 6.2525950 6.2525950 6.2525950 8.3806983 8.3806983 8.3806983 8.3806983 8.3806983 8.3806983 8.3806983 0.8173350 0.8173350 0.8173350 0.8173350 0.8173350 0.8173350 0.8173350 0.7670899 0.7670899 0.7670899 0.7670899 0.7670899 0.7670899 0.7670899 0.8474653 0.8474653 0.8474653 0.8474653 0.8474653 0.8474653 0.8474653 0.8379668 0.8379668 0.8379668 0.8379668 0.8379668 0.8379668 0.8379668 0.8902073 0.8902073 0.8902073 0.8902073 0.8902073 0.8902073 0.8902073 0.8409849 0.8409849 0.8409849 0.8409849 0.8409849 0.8409849 0.8409849 0.7202337 0.7202337 0.7202337 0.7202337 0.7202337 0.7202337 0.7202337 7.2226714 7.2226714 7.2226714 7.2226714 7.2226714 7.2226714 7.2226714 5.9696979 5.9696979 5.9696979 5.9696979 5.9696979 5.9696979 5.9696979 5.2386001 5.2386001 5.2386001 5.2386001 5.2386001 5.2386001 5.2386001 7.9949444 7.9949444 7.9949444 7.9949444 7.9949444 7.9949444 7.9949444 6.3660956 6.3660956 6.3660956 6.3660956 6.3660956 6.3660956 6.3660956 5.9797505 5.9797505 5.9797505 5.9797505 5.9797505 5.9797505 5.9797505 6.3030225 6.3030225 6.3030225 6.3030225 6.3030225 6.3030225 6.3030225 8.4327692 8.4327692 8.4327692 8.4327692 8.4327692 8.4327692 8.4327692 0.7949279 0.7949279 0.7949279 0.7949279 0.7949279 0.7949279 0.7949279 0.8346216 0.8346216 0.8346216 0.8346216 0.8346216 0.8346216 0.8346216 0.8325710 0.8325710 0.8325710 0.8325710 0.8325710 0.8325710 0.8325710 0.8372759 0.8372759 0.8372759 0.8372759 0.8372759 0.8372759 0.8372759 0.8038709 0.8038709 0.8038709 0.8038709 0.8038709 0.8038709 0.8038709 0.8440136 0.8440136 0.8440136 0.8440136 0.8440136 0.8440136 0.8440136 0.6683591 0.6683591 0.6683591 0.6683591 0.6683591 0.6683591 0.6683591 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1132.21 TCPU 1124.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1142.36 TCPU 1134.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1142.96 TCPU 1134.94 NUMERICALLY INTEGRATED DENSITY 1049.9951966943 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1145.45 TCPU 1137.42 CYC 70 ETOT(AU) -7.047480905232E+03 DETOT 1.33E-02 tst 2.66E-07 PX 3.18E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1147.47 TCPU 1139.44 DIIS TEST: 0.48018E+01 AT SCF CYCLE 70 - DIIS ACTIVE - HISTORY: 70 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1148.90 TCPU 1140.86 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7320979E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7320979E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5631438E-01 AU INDIRECT ENERGY BAND GAP: 0.4597 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1149.03 TCPU 1140.99 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0791157 8.0791157 8.0791157 8.0791157 8.0791157 8.0791157 8.0791157 6.3583020 6.3583020 6.3583020 6.3583020 6.3583020 6.3583020 6.3583020 5.7158663 5.7158663 5.7158663 5.7158663 5.7158663 5.7158663 5.7158663 8.3087409 8.3087409 8.3087409 8.3087409 8.3087409 8.3087409 8.3087409 0.7820778 0.7820778 0.7820778 0.7820778 0.7820778 0.7820778 0.7820778 0.8694164 0.8694164 0.8694164 0.8694164 0.8694164 0.8694164 0.8694164 0.8707384 0.8707384 0.8707384 0.8707384 0.8707384 0.8707384 0.8707384 5.5944245 5.5944245 5.5944245 5.5944245 5.5944245 5.5944245 5.5944245 8.2950607 8.2950607 8.2950607 8.2950607 8.2950607 8.2950607 8.2950607 7.2181875 7.2181875 7.2181875 7.2181875 7.2181875 7.2181875 7.2181875 6.0919402 6.0919402 6.0919402 6.0919402 6.0919402 6.0919402 6.0919402 6.0104386 6.0104386 6.0104386 6.0104386 6.0104386 6.0104386 6.0104386 6.3289767 6.3289767 6.3289767 6.3289767 6.3289767 6.3289767 6.3289767 6.2527457 6.2527457 6.2527457 6.2527457 6.2527457 6.2527457 6.2527457 8.3806557 8.3806557 8.3806557 8.3806557 8.3806557 8.3806557 8.3806557 0.8172539 0.8172539 0.8172539 0.8172539 0.8172539 0.8172539 0.8172539 0.7668329 0.7668329 0.7668329 0.7668329 0.7668329 0.7668329 0.7668329 0.8474313 0.8474313 0.8474313 0.8474313 0.8474313 0.8474313 0.8474313 0.8380744 0.8380744 0.8380744 0.8380744 0.8380744 0.8380744 0.8380744 0.8901677 0.8901677 0.8901677 0.8901677 0.8901677 0.8901677 0.8901677 0.8410547 0.8410547 0.8410547 0.8410547 0.8410547 0.8410547 0.8410547 0.7202347 0.7202347 0.7202347 0.7202347 0.7202347 0.7202347 0.7202347 7.2229615 7.2229615 7.2229615 7.2229615 7.2229615 7.2229615 7.2229615 5.9692471 5.9692471 5.9692471 5.9692471 5.9692471 5.9692471 5.9692471 5.2379510 5.2379510 5.2379510 5.2379510 5.2379510 5.2379510 5.2379510 7.9945051 7.9945051 7.9945051 7.9945051 7.9945051 7.9945051 7.9945051 6.3662295 6.3662295 6.3662295 6.3662295 6.3662295 6.3662295 6.3662295 5.9796183 5.9796183 5.9796183 5.9796183 5.9796183 5.9796183 5.9796183 6.3031401 6.3031401 6.3031401 6.3031401 6.3031401 6.3031401 6.3031401 8.4327774 8.4327774 8.4327774 8.4327774 8.4327774 8.4327774 8.4327774 0.7950314 0.7950314 0.7950314 0.7950314 0.7950314 0.7950314 0.7950314 0.8345435 0.8345435 0.8345435 0.8345435 0.8345435 0.8345435 0.8345435 0.8326431 0.8326431 0.8326431 0.8326431 0.8326431 0.8326431 0.8326431 0.8373256 0.8373256 0.8373256 0.8373256 0.8373256 0.8373256 0.8373256 0.8039149 0.8039149 0.8039149 0.8039149 0.8039149 0.8039149 0.8039149 0.8439837 0.8439837 0.8439837 0.8439837 0.8439837 0.8439837 0.8439837 0.6683914 0.6683914 0.6683914 0.6683914 0.6683914 0.6683914 0.6683914 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1149.06 TCPU 1141.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1159.19 TCPU 1151.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1159.81 TCPU 1151.73 NUMERICALLY INTEGRATED DENSITY 1049.9951983327 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1162.30 TCPU 1154.22 CYC 71 ETOT(AU) -7.047475567935E+03 DETOT 5.34E-03 tst 4.47E-08 PX 2.26E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1164.08 TCPU 1155.98 DIIS TEST: 0.48139E+01 AT SCF CYCLE 71 - DIIS ACTIVE - HISTORY: 71 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1166.07 TCPU 1157.96 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7321010E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7321010E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5631424E-01 AU INDIRECT ENERGY BAND GAP: 0.4598 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1166.20 TCPU 1158.09 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0791182 8.0791182 8.0791182 8.0791182 8.0791182 8.0791182 8.0791182 6.3582978 6.3582978 6.3582978 6.3582978 6.3582978 6.3582978 6.3582978 5.7158507 5.7158507 5.7158507 5.7158507 5.7158507 5.7158507 5.7158507 8.3087516 8.3087516 8.3087516 8.3087516 8.3087516 8.3087516 8.3087516 0.7820781 0.7820781 0.7820781 0.7820781 0.7820781 0.7820781 0.7820781 0.8694218 0.8694218 0.8694218 0.8694218 0.8694218 0.8694218 0.8694218 0.8707375 0.8707375 0.8707375 0.8707375 0.8707375 0.8707375 0.8707375 5.5944018 5.5944018 5.5944018 5.5944018 5.5944018 5.5944018 5.5944018 8.2950562 8.2950562 8.2950562 8.2950562 8.2950562 8.2950562 8.2950562 7.2181855 7.2181855 7.2181855 7.2181855 7.2181855 7.2181855 7.2181855 6.0919753 6.0919753 6.0919753 6.0919753 6.0919753 6.0919753 6.0919753 6.0104303 6.0104303 6.0104303 6.0104303 6.0104303 6.0104303 6.0104303 6.3289598 6.3289598 6.3289598 6.3289598 6.3289598 6.3289598 6.3289598 6.2527483 6.2527483 6.2527483 6.2527483 6.2527483 6.2527483 6.2527483 8.3806544 8.3806544 8.3806544 8.3806544 8.3806544 8.3806544 8.3806544 0.8172444 0.8172444 0.8172444 0.8172444 0.8172444 0.8172444 0.8172444 0.7668379 0.7668379 0.7668379 0.7668379 0.7668379 0.7668379 0.7668379 0.8474323 0.8474323 0.8474323 0.8474323 0.8474323 0.8474323 0.8474323 0.8380748 0.8380748 0.8380748 0.8380748 0.8380748 0.8380748 0.8380748 0.8901636 0.8901636 0.8901636 0.8901636 0.8901636 0.8901636 0.8901636 0.8410567 0.8410567 0.8410567 0.8410567 0.8410567 0.8410567 0.8410567 0.7202418 0.7202418 0.7202418 0.7202418 0.7202418 0.7202418 0.7202418 7.2229642 7.2229642 7.2229642 7.2229642 7.2229642 7.2229642 7.2229642 5.9692486 5.9692486 5.9692486 5.9692486 5.9692486 5.9692486 5.9692486 5.2379510 5.2379510 5.2379510 5.2379510 5.2379510 5.2379510 5.2379510 7.9945071 7.9945071 7.9945071 7.9945071 7.9945071 7.9945071 7.9945071 6.3662398 6.3662398 6.3662398 6.3662398 6.3662398 6.3662398 6.3662398 5.9796194 5.9796194 5.9796194 5.9796194 5.9796194 5.9796194 5.9796194 6.3031374 6.3031374 6.3031374 6.3031374 6.3031374 6.3031374 6.3031374 8.4327812 8.4327812 8.4327812 8.4327812 8.4327812 8.4327812 8.4327812 0.7950320 0.7950320 0.7950320 0.7950320 0.7950320 0.7950320 0.7950320 0.8345429 0.8345429 0.8345429 0.8345429 0.8345429 0.8345429 0.8345429 0.8326445 0.8326445 0.8326445 0.8326445 0.8326445 0.8326445 0.8326445 0.8373178 0.8373178 0.8373178 0.8373178 0.8373178 0.8373178 0.8373178 0.8039150 0.8039150 0.8039150 0.8039150 0.8039150 0.8039150 0.8039150 0.8439920 0.8439920 0.8439920 0.8439920 0.8439920 0.8439920 0.8439920 0.6683883 0.6683883 0.6683883 0.6683883 0.6683883 0.6683883 0.6683883 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1166.22 TCPU 1158.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1176.38 TCPU 1168.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1176.97 TCPU 1168.83 NUMERICALLY INTEGRATED DENSITY 1049.9951983231 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1179.48 TCPU 1171.33 CYC 72 ETOT(AU) -7.047475546594E+03 DETOT 2.13E-05 tst 1.41E-11 PX 3.61E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1181.27 TCPU 1173.12 DIIS TEST: 0.48140E+01 AT SCF CYCLE 72 - DIIS ACTIVE - HISTORY: 72 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1182.71 TCPU 1174.55 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7321252E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5630439E-01 AU DIRECT ENERGY BAND GAP: 0.4601 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1182.84 TCPU 1174.68 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0791193 8.0791193 8.0791193 8.0791193 8.0791193 8.0791193 8.0791193 6.3583058 6.3583058 6.3583058 6.3583058 6.3583058 6.3583058 6.3583058 5.7158473 5.7158473 5.7158473 5.7158473 5.7158473 5.7158473 5.7158473 8.3087561 8.3087561 8.3087561 8.3087561 8.3087561 8.3087561 8.3087561 0.7820787 0.7820787 0.7820787 0.7820787 0.7820787 0.7820787 0.7820787 0.8694217 0.8694217 0.8694217 0.8694217 0.8694217 0.8694217 0.8694217 0.8707330 0.8707330 0.8707330 0.8707330 0.8707330 0.8707330 0.8707330 5.5943941 5.5943941 5.5943941 5.5943941 5.5943941 5.5943941 5.5943941 8.2950533 8.2950533 8.2950533 8.2950533 8.2950533 8.2950533 8.2950533 7.2182154 7.2182154 7.2182154 7.2182154 7.2182154 7.2182154 7.2182154 6.0919779 6.0919779 6.0919779 6.0919779 6.0919779 6.0919779 6.0919779 6.0104297 6.0104297 6.0104297 6.0104297 6.0104297 6.0104297 6.0104297 6.3289648 6.3289648 6.3289648 6.3289648 6.3289648 6.3289648 6.3289648 6.2527692 6.2527692 6.2527692 6.2527692 6.2527692 6.2527692 6.2527692 8.3806467 8.3806467 8.3806467 8.3806467 8.3806467 8.3806467 8.3806467 0.8172367 0.8172367 0.8172367 0.8172367 0.8172367 0.8172367 0.8172367 0.7668334 0.7668334 0.7668334 0.7668334 0.7668334 0.7668334 0.7668334 0.8474289 0.8474289 0.8474289 0.8474289 0.8474289 0.8474289 0.8474289 0.8380778 0.8380778 0.8380778 0.8380778 0.8380778 0.8380778 0.8380778 0.8901569 0.8901569 0.8901569 0.8901569 0.8901569 0.8901569 0.8901569 0.8410555 0.8410555 0.8410555 0.8410555 0.8410555 0.8410555 0.8410555 0.7202456 0.7202456 0.7202456 0.7202456 0.7202456 0.7202456 0.7202456 7.2229845 7.2229845 7.2229845 7.2229845 7.2229845 7.2229845 7.2229845 5.9692406 5.9692406 5.9692406 5.9692406 5.9692406 5.9692406 5.9692406 5.2379173 5.2379173 5.2379173 5.2379173 5.2379173 5.2379173 5.2379173 7.9944879 7.9944879 7.9944879 7.9944879 7.9944879 7.9944879 7.9944879 6.3662364 6.3662364 6.3662364 6.3662364 6.3662364 6.3662364 6.3662364 5.9796267 5.9796267 5.9796267 5.9796267 5.9796267 5.9796267 5.9796267 6.3031410 6.3031410 6.3031410 6.3031410 6.3031410 6.3031410 6.3031410 8.4327825 8.4327825 8.4327825 8.4327825 8.4327825 8.4327825 8.4327825 0.7950360 0.7950360 0.7950360 0.7950360 0.7950360 0.7950360 0.7950360 0.8345365 0.8345365 0.8345365 0.8345365 0.8345365 0.8345365 0.8345365 0.8326511 0.8326511 0.8326511 0.8326511 0.8326511 0.8326511 0.8326511 0.8373175 0.8373175 0.8373175 0.8373175 0.8373175 0.8373175 0.8373175 0.8039140 0.8039140 0.8039140 0.8039140 0.8039140 0.8039140 0.8039140 0.8439934 0.8439934 0.8439934 0.8439934 0.8439934 0.8439934 0.8439934 0.6683871 0.6683871 0.6683871 0.6683871 0.6683871 0.6683871 0.6683871 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1182.86 TCPU 1174.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1193.00 TCPU 1184.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1193.60 TCPU 1185.41 NUMERICALLY INTEGRATED DENSITY 1049.9951983650 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1196.04 TCPU 1187.83 CYC 73 ETOT(AU) -7.047475383908E+03 DETOT 1.63E-04 tst 4.42E-11 PX 5.97E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1197.81 TCPU 1189.60 DIIS TEST: 0.48143E+01 AT SCF CYCLE 73 - DIIS ACTIVE - HISTORY: 73 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1199.11 TCPU 1190.89 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7365138E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7365138E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5570214E-01 AU INDIRECT ENERGY BAND GAP: 0.4884 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5570214E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1199.24 TCPU 1191.02 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0809468 8.0809468 8.0809468 8.0809468 8.0809468 8.0809468 8.0809468 6.3583044 6.3583044 6.3583044 6.3583044 6.3583044 6.3583044 6.3583044 5.7157954 5.7157954 5.7157954 5.7157954 5.7157954 5.7157954 5.7157954 8.3093094 8.3093094 8.3093094 8.3093094 8.3093094 8.3093094 8.3093094 0.7818045 0.7818045 0.7818045 0.7818045 0.7818045 0.7818045 0.7818045 0.8693356 0.8693356 0.8693356 0.8693356 0.8693356 0.8693356 0.8693356 0.8705896 0.8705896 0.8705896 0.8705896 0.8705896 0.8705896 0.8705896 5.5944679 5.5944679 5.5944679 5.5944679 5.5944679 5.5944679 5.5944679 8.2950648 8.2950648 8.2950648 8.2950648 8.2950648 8.2950648 8.2950648 7.2185216 7.2185216 7.2185216 7.2185216 7.2185216 7.2185216 7.2185216 6.0921851 6.0921851 6.0921851 6.0921851 6.0921851 6.0921851 6.0921851 6.0103596 6.0103596 6.0103596 6.0103596 6.0103596 6.0103596 6.0103596 6.3291162 6.3291162 6.3291162 6.3291162 6.3291162 6.3291162 6.3291162 6.2529484 6.2529484 6.2529484 6.2529484 6.2529484 6.2529484 6.2529484 8.3807233 8.3807233 8.3807233 8.3807233 8.3807233 8.3807233 8.3807233 0.8171116 0.8171116 0.8171116 0.8171116 0.8171116 0.8171116 0.8171116 0.7665361 0.7665361 0.7665361 0.7665361 0.7665361 0.7665361 0.7665361 0.8473281 0.8473281 0.8473281 0.8473281 0.8473281 0.8473281 0.8473281 0.8381736 0.8381736 0.8381736 0.8381736 0.8381736 0.8381736 0.8381736 0.8902072 0.8902072 0.8902072 0.8902072 0.8902072 0.8902072 0.8902072 0.8411060 0.8411060 0.8411060 0.8411060 0.8411060 0.8411060 0.8411060 0.7202715 0.7202715 0.7202715 0.7202715 0.7202715 0.7202715 0.7202715 7.2231512 7.2231512 7.2231512 7.2231512 7.2231512 7.2231512 7.2231512 5.9684462 5.9684462 5.9684462 5.9684462 5.9684462 5.9684462 5.9684462 5.2359060 5.2359060 5.2359060 5.2359060 5.2359060 5.2359060 5.2359060 7.9937202 7.9937202 7.9937202 7.9937202 7.9937202 7.9937202 7.9937202 6.3664354 6.3664354 6.3664354 6.3664354 6.3664354 6.3664354 6.3664354 5.9794453 5.9794453 5.9794453 5.9794453 5.9794453 5.9794453 5.9794453 6.3034180 6.3034180 6.3034180 6.3034180 6.3034180 6.3034180 6.3034180 8.4329002 8.4329002 8.4329002 8.4329002 8.4329002 8.4329002 8.4329002 0.7952598 0.7952598 0.7952598 0.7952598 0.7952598 0.7952598 0.7952598 0.8344261 0.8344261 0.8344261 0.8344261 0.8344261 0.8344261 0.8344261 0.8327738 0.8327738 0.8327738 0.8327738 0.8327738 0.8327738 0.8327738 0.8374160 0.8374160 0.8374160 0.8374160 0.8374160 0.8374160 0.8374160 0.8040220 0.8040220 0.8040220 0.8040220 0.8040220 0.8040220 0.8040220 0.8440529 0.8440529 0.8440529 0.8440529 0.8440529 0.8440529 0.8440529 0.6684202 0.6684202 0.6684202 0.6684202 0.6684202 0.6684202 0.6684202 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1199.26 TCPU 1191.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1209.41 TCPU 1201.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1210.00 TCPU 1201.75 NUMERICALLY INTEGRATED DENSITY 1049.9952031360 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1212.50 TCPU 1204.24 CYC 74 ETOT(AU) -7.047462091959E+03 DETOT 1.33E-02 tst 2.29E-07 PX 2.63E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1214.33 TCPU 1206.05 DIIS TEST: 0.48465E+01 AT SCF CYCLE 74 - DIIS ACTIVE - HISTORY: 74 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1215.61 TCPU 1207.33 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7350618E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5522411E-01 AU INDIRECT ENERGY BAND GAP: 0.4975 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5522411E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1215.75 TCPU 1207.47 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0811058 8.0811058 8.0811058 8.0811058 8.0811058 8.0811058 8.0811058 6.3571999 6.3571999 6.3571999 6.3571999 6.3571999 6.3571999 6.3571999 5.7135421 5.7135421 5.7135421 5.7135421 5.7135421 5.7135421 5.7135421 8.3119422 8.3119422 8.3119422 8.3119422 8.3119422 8.3119422 8.3119422 0.7815917 0.7815917 0.7815917 0.7815917 0.7815917 0.7815917 0.7815917 0.8694946 0.8694946 0.8694946 0.8694946 0.8694946 0.8694946 0.8694946 0.8701997 0.8701997 0.8701997 0.8701997 0.8701997 0.8701997 0.8701997 5.5947670 5.5947670 5.5947670 5.5947670 5.5947670 5.5947670 5.5947670 8.2952962 8.2952962 8.2952962 8.2952962 8.2952962 8.2952962 8.2952962 7.2194797 7.2194797 7.2194797 7.2194797 7.2194797 7.2194797 7.2194797 6.0929841 6.0929841 6.0929841 6.0929841 6.0929841 6.0929841 6.0929841 6.0106493 6.0106493 6.0106493 6.0106493 6.0106493 6.0106493 6.0106493 6.3292425 6.3292425 6.3292425 6.3292425 6.3292425 6.3292425 6.3292425 6.2525067 6.2525067 6.2525067 6.2525067 6.2525067 6.2525067 6.2525067 8.3805944 8.3805944 8.3805944 8.3805944 8.3805944 8.3805944 8.3805944 0.8168891 0.8168891 0.8168891 0.8168891 0.8168891 0.8168891 0.8168891 0.7661653 0.7661653 0.7661653 0.7661653 0.7661653 0.7661653 0.7661653 0.8474077 0.8474077 0.8474077 0.8474077 0.8474077 0.8474077 0.8474077 0.8383026 0.8383026 0.8383026 0.8383026 0.8383026 0.8383026 0.8383026 0.8904236 0.8904236 0.8904236 0.8904236 0.8904236 0.8904236 0.8904236 0.8409295 0.8409295 0.8409295 0.8409295 0.8409295 0.8409295 0.8409295 0.7205644 0.7205644 0.7205644 0.7205644 0.7205644 0.7205644 0.7205644 7.2234038 7.2234038 7.2234038 7.2234038 7.2234038 7.2234038 7.2234038 5.9683600 5.9683600 5.9683600 5.9683600 5.9683600 5.9683600 5.9683600 5.2345872 5.2345872 5.2345872 5.2345872 5.2345872 5.2345872 5.2345872 7.9932137 7.9932137 7.9932137 7.9932137 7.9932137 7.9932137 7.9932137 6.3670062 6.3670062 6.3670062 6.3670062 6.3670062 6.3670062 6.3670062 5.9789818 5.9789818 5.9789818 5.9789818 5.9789818 5.9789818 5.9789818 6.3044655 6.3044655 6.3044655 6.3044655 6.3044655 6.3044655 6.3044655 8.4329505 8.4329505 8.4329505 8.4329505 8.4329505 8.4329505 8.4329505 0.7953635 0.7953635 0.7953635 0.7953635 0.7953635 0.7953635 0.7953635 0.8339471 0.8339471 0.8339471 0.8339471 0.8339471 0.8339471 0.8339471 0.8327866 0.8327866 0.8327866 0.8327866 0.8327866 0.8327866 0.8327866 0.8372301 0.8372301 0.8372301 0.8372301 0.8372301 0.8372301 0.8372301 0.8037207 0.8037207 0.8037207 0.8037207 0.8037207 0.8037207 0.8037207 0.8442130 0.8442130 0.8442130 0.8442130 0.8442130 0.8442130 0.8442130 0.6684921 0.6684921 0.6684921 0.6684921 0.6684921 0.6684921 0.6684921 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1215.77 TCPU 1207.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1225.91 TCPU 1217.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1226.51 TCPU 1218.20 NUMERICALLY INTEGRATED DENSITY 1049.9951992285 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1228.95 TCPU 1220.63 CYC 75 ETOT(AU) -7.047459594650E+03 DETOT 2.50E-03 tst 4.24E-08 PX 8.23E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1230.76 TCPU 1222.42 DIIS TEST: 0.48502E+01 AT SCF CYCLE 75 - DIIS ACTIVE - HISTORY: 75 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1232.28 TCPU 1223.95 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7382881E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5506017E-01 AU DIRECT ENERGY BAND GAP: 0.5107 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1232.42 TCPU 1224.08 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0815469 8.0815469 8.0815469 8.0815469 8.0815469 8.0815469 8.0815469 6.3575248 6.3575248 6.3575248 6.3575248 6.3575248 6.3575248 6.3575248 5.7144657 5.7144657 5.7144657 5.7144657 5.7144657 5.7144657 5.7144657 8.3118699 8.3118699 8.3118699 8.3118699 8.3118699 8.3118699 8.3118699 0.7816841 0.7816841 0.7816841 0.7816841 0.7816841 0.7816841 0.7816841 0.8692764 0.8692764 0.8692764 0.8692764 0.8692764 0.8692764 0.8692764 0.8702571 0.8702571 0.8702571 0.8702571 0.8702571 0.8702571 0.8702571 5.5949982 5.5949982 5.5949982 5.5949982 5.5949982 5.5949982 5.5949982 8.2951628 8.2951628 8.2951628 8.2951628 8.2951628 8.2951628 8.2951628 7.2189891 7.2189891 7.2189891 7.2189891 7.2189891 7.2189891 7.2189891 6.0929235 6.0929235 6.0929235 6.0929235 6.0929235 6.0929235 6.0929235 6.0105168 6.0105168 6.0105168 6.0105168 6.0105168 6.0105168 6.0105168 6.3292070 6.3292070 6.3292070 6.3292070 6.3292070 6.3292070 6.3292070 6.2527417 6.2527417 6.2527417 6.2527417 6.2527417 6.2527417 6.2527417 8.3805863 8.3805863 8.3805863 8.3805863 8.3805863 8.3805863 8.3805863 0.8170001 0.8170001 0.8170001 0.8170001 0.8170001 0.8170001 0.8170001 0.7660389 0.7660389 0.7660389 0.7660389 0.7660389 0.7660389 0.7660389 0.8472838 0.8472838 0.8472838 0.8472838 0.8472838 0.8472838 0.8472838 0.8383824 0.8383824 0.8383824 0.8383824 0.8383824 0.8383824 0.8383824 0.8902044 0.8902044 0.8902044 0.8902044 0.8902044 0.8902044 0.8902044 0.8410139 0.8410139 0.8410139 0.8410139 0.8410139 0.8410139 0.8410139 0.7205805 0.7205805 0.7205805 0.7205805 0.7205805 0.7205805 0.7205805 7.2231803 7.2231803 7.2231803 7.2231803 7.2231803 7.2231803 7.2231803 5.9680684 5.9680684 5.9680684 5.9680684 5.9680684 5.9680684 5.9680684 5.2336835 5.2336835 5.2336835 5.2336835 5.2336835 5.2336835 5.2336835 7.9936423 7.9936423 7.9936423 7.9936423 7.9936423 7.9936423 7.9936423 6.3670380 6.3670380 6.3670380 6.3670380 6.3670380 6.3670380 6.3670380 5.9790560 5.9790560 5.9790560 5.9790560 5.9790560 5.9790560 5.9790560 6.3042370 6.3042370 6.3042370 6.3042370 6.3042370 6.3042370 6.3042370 8.4328606 8.4328606 8.4328606 8.4328606 8.4328606 8.4328606 8.4328606 0.7953377 0.7953377 0.7953377 0.7953377 0.7953377 0.7953377 0.7953377 0.8339446 0.8339446 0.8339446 0.8339446 0.8339446 0.8339446 0.8339446 0.8328046 0.8328046 0.8328046 0.8328046 0.8328046 0.8328046 0.8328046 0.8373172 0.8373172 0.8373172 0.8373172 0.8373172 0.8373172 0.8373172 0.8039576 0.8039576 0.8039576 0.8039576 0.8039576 0.8039576 0.8039576 0.8441408 0.8441408 0.8441408 0.8441408 0.8441408 0.8441408 0.8441408 0.6684771 0.6684771 0.6684771 0.6684771 0.6684771 0.6684771 0.6684771 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1232.44 TCPU 1224.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1242.59 TCPU 1234.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1243.20 TCPU 1234.82 NUMERICALLY INTEGRATED DENSITY 1049.9952041606 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1245.63 TCPU 1237.25 CYC 76 ETOT(AU) -7.047454868770E+03 DETOT 4.73E-03 tst 4.66E-08 PX 2.22E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1247.76 TCPU 1239.37 DIIS TEST: 0.48627E+01 AT SCF CYCLE 76 - DIIS ACTIVE - HISTORY: 76 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1249.30 TCPU 1240.90 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7380284E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5506012E-01 AU INDIRECT ENERGY BAND GAP: 0.5100 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5506012E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1249.43 TCPU 1241.04 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0814742 8.0814742 8.0814742 8.0814742 8.0814742 8.0814742 8.0814742 6.3575527 6.3575527 6.3575527 6.3575527 6.3575527 6.3575527 6.3575527 5.7143727 5.7143727 5.7143727 5.7143727 5.7143727 5.7143727 5.7143727 8.3119101 8.3119101 8.3119101 8.3119101 8.3119101 8.3119101 8.3119101 0.7816909 0.7816909 0.7816909 0.7816909 0.7816909 0.7816909 0.7816909 0.8692898 0.8692898 0.8692898 0.8692898 0.8692898 0.8692898 0.8692898 0.8702482 0.8702482 0.8702482 0.8702482 0.8702482 0.8702482 0.8702482 5.5950144 5.5950144 5.5950144 5.5950144 5.5950144 5.5950144 5.5950144 8.2951719 8.2951719 8.2951719 8.2951719 8.2951719 8.2951719 8.2951719 7.2189994 7.2189994 7.2189994 7.2189994 7.2189994 7.2189994 7.2189994 6.0928945 6.0928945 6.0928945 6.0928945 6.0928945 6.0928945 6.0928945 6.0105439 6.0105439 6.0105439 6.0105439 6.0105439 6.0105439 6.0105439 6.3292101 6.3292101 6.3292101 6.3292101 6.3292101 6.3292101 6.3292101 6.2527656 6.2527656 6.2527656 6.2527656 6.2527656 6.2527656 6.2527656 8.3805696 8.3805696 8.3805696 8.3805696 8.3805696 8.3805696 8.3805696 0.8170043 0.8170043 0.8170043 0.8170043 0.8170043 0.8170043 0.8170043 0.7660603 0.7660603 0.7660603 0.7660603 0.7660603 0.7660603 0.7660603 0.8472901 0.8472901 0.8472901 0.8472901 0.8472901 0.8472901 0.8472901 0.8383639 0.8383639 0.8383639 0.8383639 0.8383639 0.8383639 0.8383639 0.8902107 0.8902107 0.8902107 0.8902107 0.8902107 0.8902107 0.8902107 0.8409949 0.8409949 0.8409949 0.8409949 0.8409949 0.8409949 0.8409949 0.7205861 0.7205861 0.7205861 0.7205861 0.7205861 0.7205861 0.7205861 7.2232145 7.2232145 7.2232145 7.2232145 7.2232145 7.2232145 7.2232145 5.9680984 5.9680984 5.9680984 5.9680984 5.9680984 5.9680984 5.9680984 5.2336274 5.2336274 5.2336274 5.2336274 5.2336274 5.2336274 5.2336274 7.9936967 7.9936967 7.9936967 7.9936967 7.9936967 7.9936967 7.9936967 6.3670287 6.3670287 6.3670287 6.3670287 6.3670287 6.3670287 6.3670287 5.9790856 5.9790856 5.9790856 5.9790856 5.9790856 5.9790856 5.9790856 6.3041955 6.3041955 6.3041955 6.3041955 6.3041955 6.3041955 6.3041955 8.4328642 8.4328642 8.4328642 8.4328642 8.4328642 8.4328642 8.4328642 0.7953416 0.7953416 0.7953416 0.7953416 0.7953416 0.7953416 0.7953416 0.8339458 0.8339458 0.8339458 0.8339458 0.8339458 0.8339458 0.8339458 0.8328040 0.8328040 0.8328040 0.8328040 0.8328040 0.8328040 0.8328040 0.8373138 0.8373138 0.8373138 0.8373138 0.8373138 0.8373138 0.8373138 0.8039482 0.8039482 0.8039482 0.8039482 0.8039482 0.8039482 0.8039482 0.8441474 0.8441474 0.8441474 0.8441474 0.8441474 0.8441474 0.8441474 0.6684700 0.6684700 0.6684700 0.6684700 0.6684700 0.6684700 0.6684700 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1249.45 TCPU 1241.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1259.59 TCPU 1251.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1260.20 TCPU 1251.77 NUMERICALLY INTEGRATED DENSITY 1049.9952039959 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1262.71 TCPU 1254.27 CYC 77 ETOT(AU) -7.047455141854E+03 DETOT -2.73E-04 tst 8.29E-11 PX 2.83E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1264.72 TCPU 1256.27 DIIS TEST: 0.48621E+01 AT SCF CYCLE 77 - DIIS ACTIVE - HISTORY: 77 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1266.40 TCPU 1257.94 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7380300E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7380300E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5505989E-01 AU INDIRECT ENERGY BAND GAP: 0.5100 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1266.53 TCPU 1258.07 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0814759 8.0814759 8.0814759 8.0814759 8.0814759 8.0814759 8.0814759 6.3575513 6.3575513 6.3575513 6.3575513 6.3575513 6.3575513 6.3575513 5.7143752 5.7143752 5.7143752 5.7143752 5.7143752 5.7143752 5.7143752 8.3119098 8.3119098 8.3119098 8.3119098 8.3119098 8.3119098 8.3119098 0.7816908 0.7816908 0.7816908 0.7816908 0.7816908 0.7816908 0.7816908 0.8692906 0.8692906 0.8692906 0.8692906 0.8692906 0.8692906 0.8692906 0.8702479 0.8702479 0.8702479 0.8702479 0.8702479 0.8702479 0.8702479 5.5950117 5.5950117 5.5950117 5.5950117 5.5950117 5.5950117 5.5950117 8.2951721 8.2951721 8.2951721 8.2951721 8.2951721 8.2951721 8.2951721 7.2189945 7.2189945 7.2189945 7.2189945 7.2189945 7.2189945 7.2189945 6.0928951 6.0928951 6.0928951 6.0928951 6.0928951 6.0928951 6.0928951 6.0105374 6.0105374 6.0105374 6.0105374 6.0105374 6.0105374 6.0105374 6.3292154 6.3292154 6.3292154 6.3292154 6.3292154 6.3292154 6.3292154 6.2527656 6.2527656 6.2527656 6.2527656 6.2527656 6.2527656 6.2527656 8.3805702 8.3805702 8.3805702 8.3805702 8.3805702 8.3805702 8.3805702 0.8170050 0.8170050 0.8170050 0.8170050 0.8170050 0.8170050 0.8170050 0.7660616 0.7660616 0.7660616 0.7660616 0.7660616 0.7660616 0.7660616 0.8472904 0.8472904 0.8472904 0.8472904 0.8472904 0.8472904 0.8472904 0.8383632 0.8383632 0.8383632 0.8383632 0.8383632 0.8383632 0.8383632 0.8902125 0.8902125 0.8902125 0.8902125 0.8902125 0.8902125 0.8902125 0.8409943 0.8409943 0.8409943 0.8409943 0.8409943 0.8409943 0.8409943 0.7205866 0.7205866 0.7205866 0.7205866 0.7205866 0.7205866 0.7205866 7.2232168 7.2232168 7.2232168 7.2232168 7.2232168 7.2232168 7.2232168 5.9680983 5.9680983 5.9680983 5.9680983 5.9680983 5.9680983 5.9680983 5.2336266 5.2336266 5.2336266 5.2336266 5.2336266 5.2336266 5.2336266 7.9936947 7.9936947 7.9936947 7.9936947 7.9936947 7.9936947 7.9936947 6.3670266 6.3670266 6.3670266 6.3670266 6.3670266 6.3670266 6.3670266 5.9790844 5.9790844 5.9790844 5.9790844 5.9790844 5.9790844 5.9790844 6.3041962 6.3041962 6.3041962 6.3041962 6.3041962 6.3041962 6.3041962 8.4328653 8.4328653 8.4328653 8.4328653 8.4328653 8.4328653 8.4328653 0.7953415 0.7953415 0.7953415 0.7953415 0.7953415 0.7953415 0.7953415 0.8339466 0.8339466 0.8339466 0.8339466 0.8339466 0.8339466 0.8339466 0.8328047 0.8328047 0.8328047 0.8328047 0.8328047 0.8328047 0.8328047 0.8373142 0.8373142 0.8373142 0.8373142 0.8373142 0.8373142 0.8373142 0.8039487 0.8039487 0.8039487 0.8039487 0.8039487 0.8039487 0.8039487 0.8441475 0.8441475 0.8441475 0.8441475 0.8441475 0.8441475 0.8441475 0.6684706 0.6684706 0.6684706 0.6684706 0.6684706 0.6684706 0.6684706 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1266.55 TCPU 1258.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1276.71 TCPU 1268.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1277.30 TCPU 1268.81 NUMERICALLY INTEGRATED DENSITY 1049.9952039999 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1279.73 TCPU 1271.23 CYC 78 ETOT(AU) -7.047455136730E+03 DETOT 5.12E-06 tst 2.48E-12 PX 1.12E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1281.64 TCPU 1273.12 DIIS TEST: 0.48620E+01 AT SCF CYCLE 78 - DIIS ACTIVE - HISTORY: 78 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1282.61 TCPU 1274.09 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 2; EIG -1.7380318E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7380318E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5505980E-01 AU DIRECT ENERGY BAND GAP: 0.5100 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5505980E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1282.74 TCPU 1274.22 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0814765 8.0814765 8.0814765 8.0814765 8.0814765 8.0814765 8.0814765 6.3575515 6.3575515 6.3575515 6.3575515 6.3575515 6.3575515 6.3575515 5.7143754 5.7143754 5.7143754 5.7143754 5.7143754 5.7143754 5.7143754 8.3119098 8.3119098 8.3119098 8.3119098 8.3119098 8.3119098 8.3119098 0.7816908 0.7816908 0.7816908 0.7816908 0.7816908 0.7816908 0.7816908 0.8692906 0.8692906 0.8692906 0.8692906 0.8692906 0.8692906 0.8692906 0.8702478 0.8702478 0.8702478 0.8702478 0.8702478 0.8702478 0.8702478 5.5950117 5.5950117 5.5950117 5.5950117 5.5950117 5.5950117 5.5950117 8.2951721 8.2951721 8.2951721 8.2951721 8.2951721 8.2951721 8.2951721 7.2189943 7.2189943 7.2189943 7.2189943 7.2189943 7.2189943 7.2189943 6.0928949 6.0928949 6.0928949 6.0928949 6.0928949 6.0928949 6.0928949 6.0105374 6.0105374 6.0105374 6.0105374 6.0105374 6.0105374 6.0105374 6.3292156 6.3292156 6.3292156 6.3292156 6.3292156 6.3292156 6.3292156 6.2527654 6.2527654 6.2527654 6.2527654 6.2527654 6.2527654 6.2527654 8.3805702 8.3805702 8.3805702 8.3805702 8.3805702 8.3805702 8.3805702 0.8170050 0.8170050 0.8170050 0.8170050 0.8170050 0.8170050 0.8170050 0.7660616 0.7660616 0.7660616 0.7660616 0.7660616 0.7660616 0.7660616 0.8472902 0.8472902 0.8472902 0.8472902 0.8472902 0.8472902 0.8472902 0.8383633 0.8383633 0.8383633 0.8383633 0.8383633 0.8383633 0.8383633 0.8902125 0.8902125 0.8902125 0.8902125 0.8902125 0.8902125 0.8902125 0.8409944 0.8409944 0.8409944 0.8409944 0.8409944 0.8409944 0.8409944 0.7205866 0.7205866 0.7205866 0.7205866 0.7205866 0.7205866 0.7205866 7.2232168 7.2232168 7.2232168 7.2232168 7.2232168 7.2232168 7.2232168 5.9680983 5.9680983 5.9680983 5.9680983 5.9680983 5.9680983 5.9680983 5.2336263 5.2336263 5.2336263 5.2336263 5.2336263 5.2336263 5.2336263 7.9936945 7.9936945 7.9936945 7.9936945 7.9936945 7.9936945 7.9936945 6.3670266 6.3670266 6.3670266 6.3670266 6.3670266 6.3670266 6.3670266 5.9790844 5.9790844 5.9790844 5.9790844 5.9790844 5.9790844 5.9790844 6.3041963 6.3041963 6.3041963 6.3041963 6.3041963 6.3041963 6.3041963 8.4328653 8.4328653 8.4328653 8.4328653 8.4328653 8.4328653 8.4328653 0.7953415 0.7953415 0.7953415 0.7953415 0.7953415 0.7953415 0.7953415 0.8339466 0.8339466 0.8339466 0.8339466 0.8339466 0.8339466 0.8339466 0.8328047 0.8328047 0.8328047 0.8328047 0.8328047 0.8328047 0.8328047 0.8373143 0.8373143 0.8373143 0.8373143 0.8373143 0.8373143 0.8373143 0.8039487 0.8039487 0.8039487 0.8039487 0.8039487 0.8039487 0.8039487 0.8441474 0.8441474 0.8441474 0.8441474 0.8441474 0.8441474 0.8441474 0.6684706 0.6684706 0.6684706 0.6684706 0.6684706 0.6684706 0.6684706 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1282.76 TCPU 1274.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1292.91 TCPU 1284.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1293.52 TCPU 1284.96 NUMERICALLY INTEGRATED DENSITY 1049.9952040026 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1296.03 TCPU 1287.46 CYC 79 ETOT(AU) -7.047455133390E+03 DETOT 3.34E-06 tst 1.72E-14 PX 7.79E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1298.19 TCPU 1289.62 DIIS TEST: 0.48621E+01 AT SCF CYCLE 79 - DIIS ACTIVE - HISTORY: 79 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1299.50 TCPU 1290.92 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7380652E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5505751E-01 AU INDIRECT ENERGY BAND GAP: 0.5102 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5505751E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1299.64 TCPU 1291.05 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0814888 8.0814888 8.0814888 8.0814888 8.0814888 8.0814888 8.0814888 6.3575519 6.3575519 6.3575519 6.3575519 6.3575519 6.3575519 6.3575519 5.7143773 5.7143773 5.7143773 5.7143773 5.7143773 5.7143773 5.7143773 8.3119102 8.3119102 8.3119102 8.3119102 8.3119102 8.3119102 8.3119102 0.7816887 0.7816887 0.7816887 0.7816887 0.7816887 0.7816887 0.7816887 0.8692902 0.8692902 0.8692902 0.8692902 0.8692902 0.8692902 0.8692902 0.8702471 0.8702471 0.8702471 0.8702471 0.8702471 0.8702471 0.8702471 5.5950099 5.5950099 5.5950099 5.5950099 5.5950099 5.5950099 5.5950099 8.2951736 8.2951736 8.2951736 8.2951736 8.2951736 8.2951736 8.2951736 7.2189928 7.2189928 7.2189928 7.2189928 7.2189928 7.2189928 7.2189928 6.0928954 6.0928954 6.0928954 6.0928954 6.0928954 6.0928954 6.0928954 6.0105372 6.0105372 6.0105372 6.0105372 6.0105372 6.0105372 6.0105372 6.3292160 6.3292160 6.3292160 6.3292160 6.3292160 6.3292160 6.3292160 6.2527664 6.2527664 6.2527664 6.2527664 6.2527664 6.2527664 6.2527664 8.3805701 8.3805701 8.3805701 8.3805701 8.3805701 8.3805701 8.3805701 0.8170044 0.8170044 0.8170044 0.8170044 0.8170044 0.8170044 0.8170044 0.7660607 0.7660607 0.7660607 0.7660607 0.7660607 0.7660607 0.7660607 0.8472903 0.8472903 0.8472903 0.8472903 0.8472903 0.8472903 0.8472903 0.8383633 0.8383633 0.8383633 0.8383633 0.8383633 0.8383633 0.8383633 0.8902130 0.8902130 0.8902130 0.8902130 0.8902130 0.8902130 0.8902130 0.8409943 0.8409943 0.8409943 0.8409943 0.8409943 0.8409943 0.8409943 0.7205862 0.7205862 0.7205862 0.7205862 0.7205862 0.7205862 0.7205862 7.2232170 7.2232170 7.2232170 7.2232170 7.2232170 7.2232170 7.2232170 5.9680953 5.9680953 5.9680953 5.9680953 5.9680953 5.9680953 5.9680953 5.2336173 5.2336173 5.2336173 5.2336173 5.2336173 5.2336173 5.2336173 7.9936924 7.9936924 7.9936924 7.9936924 7.9936924 7.9936924 7.9936924 6.3670275 6.3670275 6.3670275 6.3670275 6.3670275 6.3670275 6.3670275 5.9790845 5.9790845 5.9790845 5.9790845 5.9790845 5.9790845 5.9790845 6.3041968 6.3041968 6.3041968 6.3041968 6.3041968 6.3041968 6.3041968 8.4328642 8.4328642 8.4328642 8.4328642 8.4328642 8.4328642 8.4328642 0.7953422 0.7953422 0.7953422 0.7953422 0.7953422 0.7953422 0.7953422 0.8339465 0.8339465 0.8339465 0.8339465 0.8339465 0.8339465 0.8339465 0.8328055 0.8328055 0.8328055 0.8328055 0.8328055 0.8328055 0.8328055 0.8373152 0.8373152 0.8373152 0.8373152 0.8373152 0.8373152 0.8373152 0.8039491 0.8039491 0.8039491 0.8039491 0.8039491 0.8039491 0.8039491 0.8441475 0.8441475 0.8441475 0.8441475 0.8441475 0.8441475 0.8441475 0.6684712 0.6684712 0.6684712 0.6684712 0.6684712 0.6684712 0.6684712 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1299.66 TCPU 1291.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1309.81 TCPU 1301.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1310.41 TCPU 1301.80 NUMERICALLY INTEGRATED DENSITY 1049.9952040430 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1312.85 TCPU 1304.23 CYC 80 ETOT(AU) -7.047455060186E+03 DETOT 7.32E-05 tst 6.40E-12 PX 6.59E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1314.93 TCPU 1306.29 DIIS TEST: 0.48623E+01 AT SCF CYCLE 80 - DIIS ACTIVE - HISTORY: 80 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1316.25 TCPU 1307.61 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 2; EIG -1.7488117E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7488117E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5463854E-01 AU INDIRECT ENERGY BAND GAP: 0.5508 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5463854E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1316.38 TCPU 1307.75 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0857710 8.0857710 8.0857710 8.0857710 8.0857710 8.0857710 8.0857710 6.3572442 6.3572442 6.3572442 6.3572442 6.3572442 6.3572442 6.3572442 5.7154038 5.7154038 5.7154038 5.7154038 5.7154038 5.7154038 5.7154038 8.3111916 8.3111916 8.3111916 8.3111916 8.3111916 8.3111916 8.3111916 0.7809048 0.7809048 0.7809048 0.7809048 0.7809048 0.7809048 0.7809048 0.8692891 0.8692891 0.8692891 0.8692891 0.8692891 0.8692891 0.8692891 0.8701786 0.8701786 0.8701786 0.8701786 0.8701786 0.8701786 0.8701786 5.5941206 5.5941206 5.5941206 5.5941206 5.5941206 5.5941206 5.5941206 8.2949904 8.2949904 8.2949904 8.2949904 8.2949904 8.2949904 8.2949904 7.2181336 7.2181336 7.2181336 7.2181336 7.2181336 7.2181336 7.2181336 6.0933838 6.0933838 6.0933838 6.0933838 6.0933838 6.0933838 6.0933838 6.0108124 6.0108124 6.0108124 6.0108124 6.0108124 6.0108124 6.0108124 6.3294402 6.3294402 6.3294402 6.3294402 6.3294402 6.3294402 6.3294402 6.2528938 6.2528938 6.2528938 6.2528938 6.2528938 6.2528938 6.2528938 8.3803716 8.3803716 8.3803716 8.3803716 8.3803716 8.3803716 8.3803716 0.8169242 0.8169242 0.8169242 0.8169242 0.8169242 0.8169242 0.8169242 0.7658688 0.7658688 0.7658688 0.7658688 0.7658688 0.7658688 0.7658688 0.8477070 0.8477070 0.8477070 0.8477070 0.8477070 0.8477070 0.8477070 0.8383320 0.8383320 0.8383320 0.8383320 0.8383320 0.8383320 0.8383320 0.8902177 0.8902177 0.8902177 0.8902177 0.8902177 0.8902177 0.8902177 0.8408720 0.8408720 0.8408720 0.8408720 0.8408720 0.8408720 0.8408720 0.7204213 0.7204213 0.7204213 0.7204213 0.7204213 0.7204213 0.7204213 7.2229837 7.2229837 7.2229837 7.2229837 7.2229837 7.2229837 7.2229837 5.9674295 5.9674295 5.9674295 5.9674295 5.9674295 5.9674295 5.9674295 5.2308972 5.2308972 5.2308972 5.2308972 5.2308972 5.2308972 5.2308972 7.9940804 7.9940804 7.9940804 7.9940804 7.9940804 7.9940804 7.9940804 6.3675233 6.3675233 6.3675233 6.3675233 6.3675233 6.3675233 6.3675233 5.9788465 5.9788465 5.9788465 5.9788465 5.9788465 5.9788465 5.9788465 6.3038871 6.3038871 6.3038871 6.3038871 6.3038871 6.3038871 6.3038871 8.4317506 8.4317506 8.4317506 8.4317506 8.4317506 8.4317506 8.4317506 0.7952952 0.7952952 0.7952952 0.7952952 0.7952952 0.7952952 0.7952952 0.8335574 0.8335574 0.8335574 0.8335574 0.8335574 0.8335574 0.8335574 0.8336115 0.8336115 0.8336115 0.8336115 0.8336115 0.8336115 0.8336115 0.8381334 0.8381334 0.8381334 0.8381334 0.8381334 0.8381334 0.8381334 0.8041355 0.8041355 0.8041355 0.8041355 0.8041355 0.8041355 0.8041355 0.8443460 0.8443460 0.8443460 0.8443460 0.8443460 0.8443460 0.8443460 0.6690502 0.6690502 0.6690502 0.6690502 0.6690502 0.6690502 0.6690502 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1316.40 TCPU 1307.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1326.54 TCPU 1317.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1327.15 TCPU 1318.47 NUMERICALLY INTEGRATED DENSITY 1049.9952197725 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1329.58 TCPU 1320.90 CYC 81 ETOT(AU) -7.047431019860E+03 DETOT 2.40E-02 tst 5.53E-07 PX 9.19E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1331.49 TCPU 1322.79 DIIS TEST: 0.49475E+01 AT SCF CYCLE 81 - DIIS ACTIVE - HISTORY: 81 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1332.67 TCPU 1323.97 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7447736E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7447736E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5507369E-01 AU INDIRECT ENERGY BAND GAP: 0.5280 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5507369E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1332.80 TCPU 1324.10 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0843903 8.0843903 8.0843903 8.0843903 8.0843903 8.0843903 8.0843903 6.3581996 6.3581996 6.3581996 6.3581996 6.3581996 6.3581996 6.3581996 5.7145502 5.7145502 5.7145502 5.7145502 5.7145502 5.7145502 5.7145502 8.3098040 8.3098040 8.3098040 8.3098040 8.3098040 8.3098040 8.3098040 0.7816242 0.7816242 0.7816242 0.7816242 0.7816242 0.7816242 0.7816242 0.8698162 0.8698162 0.8698162 0.8698162 0.8698162 0.8698162 0.8698162 0.8698544 0.8698544 0.8698544 0.8698544 0.8698544 0.8698544 0.8698544 5.5950898 5.5950898 5.5950898 5.5950898 5.5950898 5.5950898 5.5950898 8.2937637 8.2937637 8.2937637 8.2937637 8.2937637 8.2937637 8.2937637 7.2182776 7.2182776 7.2182776 7.2182776 7.2182776 7.2182776 7.2182776 6.0933226 6.0933226 6.0933226 6.0933226 6.0933226 6.0933226 6.0933226 6.0108386 6.0108386 6.0108386 6.0108386 6.0108386 6.0108386 6.0108386 6.3295869 6.3295869 6.3295869 6.3295869 6.3295869 6.3295869 6.3295869 6.2526193 6.2526193 6.2526193 6.2526193 6.2526193 6.2526193 6.2526193 8.3802571 8.3802571 8.3802571 8.3802571 8.3802571 8.3802571 8.3802571 0.8169684 0.8169684 0.8169684 0.8169684 0.8169684 0.8169684 0.8169684 0.7658694 0.7658694 0.7658694 0.7658694 0.7658694 0.7658694 0.7658694 0.8475188 0.8475188 0.8475188 0.8475188 0.8475188 0.8475188 0.8475188 0.8383184 0.8383184 0.8383184 0.8383184 0.8383184 0.8383184 0.8383184 0.8903370 0.8903370 0.8903370 0.8903370 0.8903370 0.8903370 0.8903370 0.8409702 0.8409702 0.8409702 0.8409702 0.8409702 0.8409702 0.8409702 0.7206070 0.7206070 0.7206070 0.7206070 0.7206070 0.7206070 0.7206070 7.2229743 7.2229743 7.2229743 7.2229743 7.2229743 7.2229743 7.2229743 5.9680069 5.9680069 5.9680069 5.9680069 5.9680069 5.9680069 5.9680069 5.2320419 5.2320419 5.2320419 5.2320419 5.2320419 5.2320419 5.2320419 7.9945434 7.9945434 7.9945434 7.9945434 7.9945434 7.9945434 7.9945434 6.3676962 6.3676962 6.3676962 6.3676962 6.3676962 6.3676962 6.3676962 5.9791307 5.9791307 5.9791307 5.9791307 5.9791307 5.9791307 5.9791307 6.3037986 6.3037986 6.3037986 6.3037986 6.3037986 6.3037986 6.3037986 8.4318396 8.4318396 8.4318396 8.4318396 8.4318396 8.4318396 8.4318396 0.7952967 0.7952967 0.7952967 0.7952967 0.7952967 0.7952967 0.7952967 0.8334924 0.8334924 0.8334924 0.8334924 0.8334924 0.8334924 0.8334924 0.8333165 0.8333165 0.8333165 0.8333165 0.8333165 0.8333165 0.8333165 0.8380361 0.8380361 0.8380361 0.8380361 0.8380361 0.8380361 0.8380361 0.8042626 0.8042626 0.8042626 0.8042626 0.8042626 0.8042626 0.8042626 0.8442168 0.8442168 0.8442168 0.8442168 0.8442168 0.8442168 0.8442168 0.6687635 0.6687635 0.6687635 0.6687635 0.6687635 0.6687635 0.6687635 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1332.82 TCPU 1324.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1342.98 TCPU 1334.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1343.57 TCPU 1334.84 NUMERICALLY INTEGRATED DENSITY 1049.9952162189 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1346.01 TCPU 1337.26 CYC 82 ETOT(AU) -7.047439474732E+03 DETOT -8.45E-03 tst 1.13E-07 PX 6.74E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1347.99 TCPU 1339.22 DIIS TEST: 0.49260E+01 AT SCF CYCLE 82 - DIIS ACTIVE - HISTORY: 82 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1349.43 TCPU 1340.66 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7470616E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7470616E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5491488E-01 AU INDIRECT ENERGY BAND GAP: 0.5385 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1349.57 TCPU 1340.80 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0844879 8.0844879 8.0844879 8.0844879 8.0844879 8.0844879 8.0844879 6.3584506 6.3584506 6.3584506 6.3584506 6.3584506 6.3584506 6.3584506 5.7141588 5.7141588 5.7141588 5.7141588 5.7141588 5.7141588 5.7141588 8.3104377 8.3104377 8.3104377 8.3104377 8.3104377 8.3104377 8.3104377 0.7820003 0.7820003 0.7820003 0.7820003 0.7820003 0.7820003 0.7820003 0.8701322 0.8701322 0.8701322 0.8701322 0.8701322 0.8701322 0.8701322 0.8695521 0.8695521 0.8695521 0.8695521 0.8695521 0.8695521 0.8695521 5.5948790 5.5948790 5.5948790 5.5948790 5.5948790 5.5948790 5.5948790 8.2936305 8.2936305 8.2936305 8.2936305 8.2936305 8.2936305 8.2936305 7.2178967 7.2178967 7.2178967 7.2178967 7.2178967 7.2178967 7.2178967 6.0933534 6.0933534 6.0933534 6.0933534 6.0933534 6.0933534 6.0933534 6.0107663 6.0107663 6.0107663 6.0107663 6.0107663 6.0107663 6.0107663 6.3294834 6.3294834 6.3294834 6.3294834 6.3294834 6.3294834 6.3294834 6.2522932 6.2522932 6.2522932 6.2522932 6.2522932 6.2522932 6.2522932 8.3803282 8.3803282 8.3803282 8.3803282 8.3803282 8.3803282 8.3803282 0.8169013 0.8169013 0.8169013 0.8169013 0.8169013 0.8169013 0.8169013 0.7656550 0.7656550 0.7656550 0.7656550 0.7656550 0.7656550 0.7656550 0.8474887 0.8474887 0.8474887 0.8474887 0.8474887 0.8474887 0.8474887 0.8385548 0.8385548 0.8385548 0.8385548 0.8385548 0.8385548 0.8385548 0.8905229 0.8905229 0.8905229 0.8905229 0.8905229 0.8905229 0.8905229 0.8410322 0.8410322 0.8410322 0.8410322 0.8410322 0.8410322 0.8410322 0.7207379 0.7207379 0.7207379 0.7207379 0.7207379 0.7207379 0.7207379 7.2233205 7.2233205 7.2233205 7.2233205 7.2233205 7.2233205 7.2233205 5.9684277 5.9684277 5.9684277 5.9684277 5.9684277 5.9684277 5.9684277 5.2312768 5.2312768 5.2312768 5.2312768 5.2312768 5.2312768 5.2312768 7.9942944 7.9942944 7.9942944 7.9942944 7.9942944 7.9942944 7.9942944 6.3675820 6.3675820 6.3675820 6.3675820 6.3675820 6.3675820 6.3675820 5.9790500 5.9790500 5.9790500 5.9790500 5.9790500 5.9790500 5.9790500 6.3039230 6.3039230 6.3039230 6.3039230 6.3039230 6.3039230 6.3039230 8.4316632 8.4316632 8.4316632 8.4316632 8.4316632 8.4316632 8.4316632 0.7952845 0.7952845 0.7952845 0.7952845 0.7952845 0.7952845 0.7952845 0.8335280 0.8335280 0.8335280 0.8335280 0.8335280 0.8335280 0.8335280 0.8332728 0.8332728 0.8332728 0.8332728 0.8332728 0.8332728 0.8332728 0.8383330 0.8383330 0.8383330 0.8383330 0.8383330 0.8383330 0.8383330 0.8046107 0.8046107 0.8046107 0.8046107 0.8046107 0.8046107 0.8046107 0.8440583 0.8440583 0.8440583 0.8440583 0.8440583 0.8440583 0.8440583 0.6686320 0.6686320 0.6686320 0.6686320 0.6686320 0.6686320 0.6686320 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1349.59 TCPU 1340.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1359.73 TCPU 1350.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1360.34 TCPU 1351.53 NUMERICALLY INTEGRATED DENSITY 1049.9952160563 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1362.78 TCPU 1353.96 CYC 83 ETOT(AU) -7.047435135122E+03 DETOT 4.34E-03 tst 2.26E-08 PX 4.92E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1364.70 TCPU 1355.88 DIIS TEST: 0.49381E+01 AT SCF CYCLE 83 - DIIS ACTIVE - HISTORY: 83 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1366.38 TCPU 1357.55 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7455911E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5513307E-01 AU DIRECT ENERGY BAND GAP: 0.5286 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1366.52 TCPU 1357.69 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0840585 8.0840585 8.0840585 8.0840585 8.0840585 8.0840585 8.0840585 6.3585127 6.3585127 6.3585127 6.3585127 6.3585127 6.3585127 6.3585127 5.7141590 5.7141590 5.7141590 5.7141590 5.7141590 5.7141590 5.7141590 8.3101476 8.3101476 8.3101476 8.3101476 8.3101476 8.3101476 8.3101476 0.7820646 0.7820646 0.7820646 0.7820646 0.7820646 0.7820646 0.7820646 0.8700804 0.8700804 0.8700804 0.8700804 0.8700804 0.8700804 0.8700804 0.8696096 0.8696096 0.8696096 0.8696096 0.8696096 0.8696096 0.8696096 5.5949818 5.5949818 5.5949818 5.5949818 5.5949818 5.5949818 5.5949818 8.2933922 8.2933922 8.2933922 8.2933922 8.2933922 8.2933922 8.2933922 7.2179201 7.2179201 7.2179201 7.2179201 7.2179201 7.2179201 7.2179201 6.0932162 6.0932162 6.0932162 6.0932162 6.0932162 6.0932162 6.0932162 6.0107873 6.0107873 6.0107873 6.0107873 6.0107873 6.0107873 6.0107873 6.3295714 6.3295714 6.3295714 6.3295714 6.3295714 6.3295714 6.3295714 6.2524101 6.2524101 6.2524101 6.2524101 6.2524101 6.2524101 6.2524101 8.3802523 8.3802523 8.3802523 8.3802523 8.3802523 8.3802523 8.3802523 0.8169368 0.8169368 0.8169368 0.8169368 0.8169368 0.8169368 0.8169368 0.7657926 0.7657926 0.7657926 0.7657926 0.7657926 0.7657926 0.7657926 0.8474380 0.8474380 0.8474380 0.8474380 0.8474380 0.8474380 0.8474380 0.8384327 0.8384327 0.8384327 0.8384327 0.8384327 0.8384327 0.8384327 0.8904126 0.8904126 0.8904126 0.8904126 0.8904126 0.8904126 0.8904126 0.8410028 0.8410028 0.8410028 0.8410028 0.8410028 0.8410028 0.8410028 0.7206892 0.7206892 0.7206892 0.7206892 0.7206892 0.7206892 0.7206892 7.2234955 7.2234955 7.2234955 7.2234955 7.2234955 7.2234955 7.2234955 5.9685523 5.9685523 5.9685523 5.9685523 5.9685523 5.9685523 5.9685523 5.2314561 5.2314561 5.2314561 5.2314561 5.2314561 5.2314561 5.2314561 7.9949137 7.9949137 7.9949137 7.9949137 7.9949137 7.9949137 7.9949137 6.3675452 6.3675452 6.3675452 6.3675452 6.3675452 6.3675452 6.3675452 5.9791334 5.9791334 5.9791334 5.9791334 5.9791334 5.9791334 5.9791334 6.3039092 6.3039092 6.3039092 6.3039092 6.3039092 6.3039092 6.3039092 8.4317270 8.4317270 8.4317270 8.4317270 8.4317270 8.4317270 8.4317270 0.7953368 0.7953368 0.7953368 0.7953368 0.7953368 0.7953368 0.7953368 0.8335293 0.8335293 0.8335293 0.8335293 0.8335293 0.8335293 0.8335293 0.8332425 0.8332425 0.8332425 0.8332425 0.8332425 0.8332425 0.8332425 0.8381598 0.8381598 0.8381598 0.8381598 0.8381598 0.8381598 0.8381598 0.8044383 0.8044383 0.8044383 0.8044383 0.8044383 0.8044383 0.8044383 0.8440322 0.8440322 0.8440322 0.8440322 0.8440322 0.8440322 0.8440322 0.6686600 0.6686600 0.6686600 0.6686600 0.6686600 0.6686600 0.6686600 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1366.54 TCPU 1357.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1376.68 TCPU 1367.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1377.28 TCPU 1368.42 NUMERICALLY INTEGRATED DENSITY 1049.9952156636 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1379.72 TCPU 1370.84 CYC 84 ETOT(AU) -7.047439648816E+03 DETOT -4.51E-03 tst 2.07E-08 PX 2.84E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1382.01 TCPU 1373.13 DIIS TEST: 0.49254E+01 AT SCF CYCLE 84 - DIIS ACTIVE - HISTORY: 84 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1383.32 TCPU 1374.44 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7457993E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5518006E-01 AU INDIRECT ENERGY BAND GAP: 0.5279 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5518006E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1383.46 TCPU 1374.58 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0838312 8.0838312 8.0838312 8.0838312 8.0838312 8.0838312 8.0838312 6.3587663 6.3587663 6.3587663 6.3587663 6.3587663 6.3587663 6.3587663 5.7141126 5.7141126 5.7141126 5.7141126 5.7141126 5.7141126 5.7141126 8.3102036 8.3102036 8.3102036 8.3102036 8.3102036 8.3102036 8.3102036 0.7822671 0.7822671 0.7822671 0.7822671 0.7822671 0.7822671 0.7822671 0.8701291 0.8701291 0.8701291 0.8701291 0.8701291 0.8701291 0.8701291 0.8695017 0.8695017 0.8695017 0.8695017 0.8695017 0.8695017 0.8695017 5.5949938 5.5949938 5.5949938 5.5949938 5.5949938 5.5949938 5.5949938 8.2934488 8.2934488 8.2934488 8.2934488 8.2934488 8.2934488 8.2934488 7.2177189 7.2177189 7.2177189 7.2177189 7.2177189 7.2177189 7.2177189 6.0931598 6.0931598 6.0931598 6.0931598 6.0931598 6.0931598 6.0931598 6.0107665 6.0107665 6.0107665 6.0107665 6.0107665 6.0107665 6.0107665 6.3295617 6.3295617 6.3295617 6.3295617 6.3295617 6.3295617 6.3295617 6.2523867 6.2523867 6.2523867 6.2523867 6.2523867 6.2523867 6.2523867 8.3801894 8.3801894 8.3801894 8.3801894 8.3801894 8.3801894 8.3801894 0.8169205 0.8169205 0.8169205 0.8169205 0.8169205 0.8169205 0.8169205 0.7657983 0.7657983 0.7657983 0.7657983 0.7657983 0.7657983 0.7657983 0.8474102 0.8474102 0.8474102 0.8474102 0.8474102 0.8474102 0.8474102 0.8384368 0.8384368 0.8384368 0.8384368 0.8384368 0.8384368 0.8384368 0.8903947 0.8903947 0.8903947 0.8903947 0.8903947 0.8903947 0.8903947 0.8409893 0.8409893 0.8409893 0.8409893 0.8409893 0.8409893 0.8409893 0.7206950 0.7206950 0.7206950 0.7206950 0.7206950 0.7206950 0.7206950 7.2234170 7.2234170 7.2234170 7.2234170 7.2234170 7.2234170 7.2234170 5.9685888 5.9685888 5.9685888 5.9685888 5.9685888 5.9685888 5.9685888 5.2317682 5.2317682 5.2317682 5.2317682 5.2317682 5.2317682 5.2317682 7.9948471 7.9948471 7.9948471 7.9948471 7.9948471 7.9948471 7.9948471 6.3675024 6.3675024 6.3675024 6.3675024 6.3675024 6.3675024 6.3675024 5.9791698 5.9791698 5.9791698 5.9791698 5.9791698 5.9791698 5.9791698 6.3038552 6.3038552 6.3038552 6.3038552 6.3038552 6.3038552 6.3038552 8.4316525 8.4316525 8.4316525 8.4316525 8.4316525 8.4316525 8.4316525 0.7954502 0.7954502 0.7954502 0.7954502 0.7954502 0.7954502 0.7954502 0.8335119 0.8335119 0.8335119 0.8335119 0.8335119 0.8335119 0.8335119 0.8332880 0.8332880 0.8332880 0.8332880 0.8332880 0.8332880 0.8332880 0.8381264 0.8381264 0.8381264 0.8381264 0.8381264 0.8381264 0.8381264 0.8043850 0.8043850 0.8043850 0.8043850 0.8043850 0.8043850 0.8043850 0.8440195 0.8440195 0.8440195 0.8440195 0.8440195 0.8440195 0.8440195 0.6687359 0.6687359 0.6687359 0.6687359 0.6687359 0.6687359 0.6687359 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1383.48 TCPU 1374.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1393.62 TCPU 1384.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1394.23 TCPU 1385.31 NUMERICALLY INTEGRATED DENSITY 1049.9952156709 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1396.74 TCPU 1387.80 CYC 85 ETOT(AU) -7.047440499387E+03 DETOT -8.51E-04 tst 2.69E-09 PX 2.43E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1398.81 TCPU 1389.87 DIIS TEST: 0.49229E+01 AT SCF CYCLE 85 - DIIS ACTIVE - HISTORY: 85 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1400.16 TCPU 1391.21 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7467115E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5519313E-01 AU INDIRECT ENERGY BAND GAP: 0.5300 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5519313E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1400.30 TCPU 1391.35 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0839343 8.0839343 8.0839343 8.0839343 8.0839343 8.0839343 8.0839343 6.3590830 6.3590830 6.3590830 6.3590830 6.3590830 6.3590830 6.3590830 5.7139808 5.7139808 5.7139808 5.7139808 5.7139808 5.7139808 5.7139808 8.3101202 8.3101202 8.3101202 8.3101202 8.3101202 8.3101202 8.3101202 0.7824583 0.7824583 0.7824583 0.7824583 0.7824583 0.7824583 0.7824583 0.8701473 0.8701473 0.8701473 0.8701473 0.8701473 0.8701473 0.8701473 0.8693778 0.8693778 0.8693778 0.8693778 0.8693778 0.8693778 0.8693778 5.5948795 5.5948795 5.5948795 5.5948795 5.5948795 5.5948795 5.5948795 8.2934190 8.2934190 8.2934190 8.2934190 8.2934190 8.2934190 8.2934190 7.2175406 7.2175406 7.2175406 7.2175406 7.2175406 7.2175406 7.2175406 6.0931886 6.0931886 6.0931886 6.0931886 6.0931886 6.0931886 6.0931886 6.0107808 6.0107808 6.0107808 6.0107808 6.0107808 6.0107808 6.0107808 6.3295983 6.3295983 6.3295983 6.3295983 6.3295983 6.3295983 6.3295983 6.2523783 6.2523783 6.2523783 6.2523783 6.2523783 6.2523783 6.2523783 8.3801434 8.3801434 8.3801434 8.3801434 8.3801434 8.3801434 8.3801434 0.8168806 0.8168806 0.8168806 0.8168806 0.8168806 0.8168806 0.8168806 0.7658089 0.7658089 0.7658089 0.7658089 0.7658089 0.7658089 0.7658089 0.8473847 0.8473847 0.8473847 0.8473847 0.8473847 0.8473847 0.8473847 0.8384271 0.8384271 0.8384271 0.8384271 0.8384271 0.8384271 0.8384271 0.8903982 0.8903982 0.8903982 0.8903982 0.8903982 0.8903982 0.8903982 0.8409975 0.8409975 0.8409975 0.8409975 0.8409975 0.8409975 0.8409975 0.7206841 0.7206841 0.7206841 0.7206841 0.7206841 0.7206841 0.7206841 7.2233251 7.2233251 7.2233251 7.2233251 7.2233251 7.2233251 7.2233251 5.9686983 5.9686983 5.9686983 5.9686983 5.9686983 5.9686983 5.9686983 5.2317373 5.2317373 5.2317373 5.2317373 5.2317373 5.2317373 5.2317373 7.9948194 7.9948194 7.9948194 7.9948194 7.9948194 7.9948194 7.9948194 6.3675316 6.3675316 6.3675316 6.3675316 6.3675316 6.3675316 6.3675316 5.9792151 5.9792151 5.9792151 5.9792151 5.9792151 5.9792151 5.9792151 6.3037824 6.3037824 6.3037824 6.3037824 6.3037824 6.3037824 6.3037824 8.4316318 8.4316318 8.4316318 8.4316318 8.4316318 8.4316318 8.4316318 0.7955397 0.7955397 0.7955397 0.7955397 0.7955397 0.7955397 0.7955397 0.8334624 0.8334624 0.8334624 0.8334624 0.8334624 0.8334624 0.8334624 0.8333394 0.8333394 0.8333394 0.8333394 0.8333394 0.8333394 0.8333394 0.8381004 0.8381004 0.8381004 0.8381004 0.8381004 0.8381004 0.8381004 0.8043382 0.8043382 0.8043382 0.8043382 0.8043382 0.8043382 0.8043382 0.8440671 0.8440671 0.8440671 0.8440671 0.8440671 0.8440671 0.8440671 0.6688008 0.6688008 0.6688008 0.6688008 0.6688008 0.6688008 0.6688008 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1400.32 TCPU 1391.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1410.48 TCPU 1401.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1411.07 TCPU 1402.09 NUMERICALLY INTEGRATED DENSITY 1049.9952161865 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1413.57 TCPU 1404.57 CYC 86 ETOT(AU) -7.047439529417E+03 DETOT 9.70E-04 tst 1.20E-09 PX 2.59E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1415.71 TCPU 1406.71 DIIS TEST: 0.49262E+01 AT SCF CYCLE 86 - DIIS ACTIVE - HISTORY: 86 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1417.12 TCPU 1408.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7465526E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7465526E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5520029E-01 AU INDIRECT ENERGY BAND GAP: 0.5294 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1417.25 TCPU 1408.25 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0836199 8.0836199 8.0836199 8.0836199 8.0836199 8.0836199 8.0836199 6.3591597 6.3591597 6.3591597 6.3591597 6.3591597 6.3591597 6.3591597 5.7139412 5.7139412 5.7139412 5.7139412 5.7139412 5.7139412 5.7139412 8.3102097 8.3102097 8.3102097 8.3102097 8.3102097 8.3102097 8.3102097 0.7826745 0.7826745 0.7826745 0.7826745 0.7826745 0.7826745 0.7826745 0.8701940 0.8701940 0.8701940 0.8701940 0.8701940 0.8701940 0.8701940 0.8692312 0.8692312 0.8692312 0.8692312 0.8692312 0.8692312 0.8692312 5.5948469 5.5948469 5.5948469 5.5948469 5.5948469 5.5948469 5.5948469 8.2935842 8.2935842 8.2935842 8.2935842 8.2935842 8.2935842 8.2935842 7.2176094 7.2176094 7.2176094 7.2176094 7.2176094 7.2176094 7.2176094 6.0931078 6.0931078 6.0931078 6.0931078 6.0931078 6.0931078 6.0931078 6.0108661 6.0108661 6.0108661 6.0108661 6.0108661 6.0108661 6.0108661 6.3296786 6.3296786 6.3296786 6.3296786 6.3296786 6.3296786 6.3296786 6.2522829 6.2522829 6.2522829 6.2522829 6.2522829 6.2522829 6.2522829 8.3801190 8.3801190 8.3801190 8.3801190 8.3801190 8.3801190 8.3801190 0.8168303 0.8168303 0.8168303 0.8168303 0.8168303 0.8168303 0.8168303 0.7657871 0.7657871 0.7657871 0.7657871 0.7657871 0.7657871 0.7657871 0.8473807 0.8473807 0.8473807 0.8473807 0.8473807 0.8473807 0.8473807 0.8384221 0.8384221 0.8384221 0.8384221 0.8384221 0.8384221 0.8384221 0.8903835 0.8903835 0.8903835 0.8903835 0.8903835 0.8903835 0.8903835 0.8409419 0.8409419 0.8409419 0.8409419 0.8409419 0.8409419 0.8409419 0.7207168 0.7207168 0.7207168 0.7207168 0.7207168 0.7207168 0.7207168 7.2232223 7.2232223 7.2232223 7.2232223 7.2232223 7.2232223 7.2232223 5.9686554 5.9686554 5.9686554 5.9686554 5.9686554 5.9686554 5.9686554 5.2321686 5.2321686 5.2321686 5.2321686 5.2321686 5.2321686 5.2321686 7.9945535 7.9945535 7.9945535 7.9945535 7.9945535 7.9945535 7.9945535 6.3674726 6.3674726 6.3674726 6.3674726 6.3674726 6.3674726 6.3674726 5.9792419 5.9792419 5.9792419 5.9792419 5.9792419 5.9792419 5.9792419 6.3036933 6.3036933 6.3036933 6.3036933 6.3036933 6.3036933 6.3036933 8.4316595 8.4316595 8.4316595 8.4316595 8.4316595 8.4316595 8.4316595 0.7955975 0.7955975 0.7955975 0.7955975 0.7955975 0.7955975 0.7955975 0.8334524 0.8334524 0.8334524 0.8334524 0.8334524 0.8334524 0.8334524 0.8333587 0.8333587 0.8333587 0.8333587 0.8333587 0.8333587 0.8333587 0.8381067 0.8381067 0.8381067 0.8381067 0.8381067 0.8381067 0.8381067 0.8042595 0.8042595 0.8042595 0.8042595 0.8042595 0.8042595 0.8042595 0.8441446 0.8441446 0.8441446 0.8441446 0.8441446 0.8441446 0.8441446 0.6688260 0.6688260 0.6688260 0.6688260 0.6688260 0.6688260 0.6688260 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1417.27 TCPU 1408.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1427.42 TCPU 1418.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1428.02 TCPU 1418.98 NUMERICALLY INTEGRATED DENSITY 1049.9952155175 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1430.46 TCPU 1421.41 CYC 87 ETOT(AU) -7.047439871733E+03 DETOT -3.42E-04 tst 3.70E-09 PX 2.66E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1432.61 TCPU 1423.55 DIIS TEST: 0.49258E+01 AT SCF CYCLE 87 - DIIS ACTIVE - HISTORY: 87 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1434.28 TCPU 1425.22 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7476722E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5510095E-01 AU DIRECT ENERGY BAND GAP: 0.5351 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1434.42 TCPU 1425.35 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0839532 8.0839532 8.0839532 8.0839532 8.0839532 8.0839532 8.0839532 6.3593342 6.3593342 6.3593342 6.3593342 6.3593342 6.3593342 6.3593342 5.7139020 5.7139020 5.7139020 5.7139020 5.7139020 5.7139020 5.7139020 8.3101854 8.3101854 8.3101854 8.3101854 8.3101854 8.3101854 8.3101854 0.7826188 0.7826188 0.7826188 0.7826188 0.7826188 0.7826188 0.7826188 0.8701888 0.8701888 0.8701888 0.8701888 0.8701888 0.8701888 0.8701888 0.8692017 0.8692017 0.8692017 0.8692017 0.8692017 0.8692017 0.8692017 5.5947870 5.5947870 5.5947870 5.5947870 5.5947870 5.5947870 5.5947870 8.2936401 8.2936401 8.2936401 8.2936401 8.2936401 8.2936401 8.2936401 7.2176533 7.2176533 7.2176533 7.2176533 7.2176533 7.2176533 7.2176533 6.0930584 6.0930584 6.0930584 6.0930584 6.0930584 6.0930584 6.0930584 6.0108375 6.0108375 6.0108375 6.0108375 6.0108375 6.0108375 6.0108375 6.3296835 6.3296835 6.3296835 6.3296835 6.3296835 6.3296835 6.3296835 6.2522989 6.2522989 6.2522989 6.2522989 6.2522989 6.2522989 6.2522989 8.3801291 8.3801291 8.3801291 8.3801291 8.3801291 8.3801291 8.3801291 0.8168309 0.8168309 0.8168309 0.8168309 0.8168309 0.8168309 0.8168309 0.7657288 0.7657288 0.7657288 0.7657288 0.7657288 0.7657288 0.7657288 0.8473361 0.8473361 0.8473361 0.8473361 0.8473361 0.8473361 0.8473361 0.8384400 0.8384400 0.8384400 0.8384400 0.8384400 0.8384400 0.8384400 0.8904130 0.8904130 0.8904130 0.8904130 0.8904130 0.8904130 0.8904130 0.8409708 0.8409708 0.8409708 0.8409708 0.8409708 0.8409708 0.8409708 0.7206858 0.7206858 0.7206858 0.7206858 0.7206858 0.7206858 0.7206858 7.2232884 7.2232884 7.2232884 7.2232884 7.2232884 7.2232884 7.2232884 5.9684855 5.9684855 5.9684855 5.9684855 5.9684855 5.9684855 5.9684855 5.2319636 5.2319636 5.2319636 5.2319636 5.2319636 5.2319636 5.2319636 7.9944043 7.9944043 7.9944043 7.9944043 7.9944043 7.9944043 7.9944043 6.3674909 6.3674909 6.3674909 6.3674909 6.3674909 6.3674909 6.3674909 5.9792984 5.9792984 5.9792984 5.9792984 5.9792984 5.9792984 5.9792984 6.3037362 6.3037362 6.3037362 6.3037362 6.3037362 6.3037362 6.3037362 8.4316486 8.4316486 8.4316486 8.4316486 8.4316486 8.4316486 8.4316486 0.7956680 0.7956680 0.7956680 0.7956680 0.7956680 0.7956680 0.7956680 0.8334318 0.8334318 0.8334318 0.8334318 0.8334318 0.8334318 0.8334318 0.8333926 0.8333926 0.8333926 0.8333926 0.8333926 0.8333926 0.8333926 0.8380961 0.8380961 0.8380961 0.8380961 0.8380961 0.8380961 0.8380961 0.8042901 0.8042901 0.8042901 0.8042901 0.8042901 0.8042901 0.8042901 0.8440858 0.8440858 0.8440858 0.8440858 0.8440858 0.8440858 0.8440858 0.6688424 0.6688424 0.6688424 0.6688424 0.6688424 0.6688424 0.6688424 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1434.44 TCPU 1425.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1444.59 TCPU 1435.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1445.19 TCPU 1436.09 NUMERICALLY INTEGRATED DENSITY 1049.9952166879 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1447.63 TCPU 1438.52 CYC 88 ETOT(AU) -7.047437835439E+03 DETOT 2.04E-03 tst 6.64E-09 PX 1.27E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1449.92 TCPU 1440.80 DIIS TEST: 0.49312E+01 AT SCF CYCLE 88 - DIIS ACTIVE - HISTORY: 88 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1451.47 TCPU 1442.35 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7476088E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5510935E-01 AU INDIRECT ENERGY BAND GAP: 0.5347 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5510935E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1451.61 TCPU 1442.49 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0839279 8.0839279 8.0839279 8.0839279 8.0839279 8.0839279 8.0839279 6.3593444 6.3593444 6.3593444 6.3593444 6.3593444 6.3593444 6.3593444 5.7138915 5.7138915 5.7138915 5.7138915 5.7138915 5.7138915 5.7138915 8.3101817 8.3101817 8.3101817 8.3101817 8.3101817 8.3101817 8.3101817 0.7826295 0.7826295 0.7826295 0.7826295 0.7826295 0.7826295 0.7826295 0.8701909 0.8701909 0.8701909 0.8701909 0.8701909 0.8701909 0.8701909 0.8692046 0.8692046 0.8692046 0.8692046 0.8692046 0.8692046 0.8692046 5.5947874 5.5947874 5.5947874 5.5947874 5.5947874 5.5947874 5.5947874 8.2936311 8.2936311 8.2936311 8.2936311 8.2936311 8.2936311 8.2936311 7.2176367 7.2176367 7.2176367 7.2176367 7.2176367 7.2176367 7.2176367 6.0930567 6.0930567 6.0930567 6.0930567 6.0930567 6.0930567 6.0930567 6.0108338 6.0108338 6.0108338 6.0108338 6.0108338 6.0108338 6.0108338 6.3296853 6.3296853 6.3296853 6.3296853 6.3296853 6.3296853 6.3296853 6.2523031 6.2523031 6.2523031 6.2523031 6.2523031 6.2523031 6.2523031 8.3801274 8.3801274 8.3801274 8.3801274 8.3801274 8.3801274 8.3801274 0.8168323 0.8168323 0.8168323 0.8168323 0.8168323 0.8168323 0.8168323 0.7657356 0.7657356 0.7657356 0.7657356 0.7657356 0.7657356 0.7657356 0.8473377 0.8473377 0.8473377 0.8473377 0.8473377 0.8473377 0.8473377 0.8384390 0.8384390 0.8384390 0.8384390 0.8384390 0.8384390 0.8384390 0.8904118 0.8904118 0.8904118 0.8904118 0.8904118 0.8904118 0.8904118 0.8409716 0.8409716 0.8409716 0.8409716 0.8409716 0.8409716 0.8409716 0.7206851 0.7206851 0.7206851 0.7206851 0.7206851 0.7206851 0.7206851 7.2232800 7.2232800 7.2232800 7.2232800 7.2232800 7.2232800 7.2232800 5.9684968 5.9684968 5.9684968 5.9684968 5.9684968 5.9684968 5.9684968 5.2319754 5.2319754 5.2319754 5.2319754 5.2319754 5.2319754 5.2319754 7.9944265 7.9944265 7.9944265 7.9944265 7.9944265 7.9944265 7.9944265 6.3674894 6.3674894 6.3674894 6.3674894 6.3674894 6.3674894 6.3674894 5.9793100 5.9793100 5.9793100 5.9793100 5.9793100 5.9793100 5.9793100 6.3037327 6.3037327 6.3037327 6.3037327 6.3037327 6.3037327 6.3037327 8.4316466 8.4316466 8.4316466 8.4316466 8.4316466 8.4316466 8.4316466 0.7956633 0.7956633 0.7956633 0.7956633 0.7956633 0.7956633 0.7956633 0.8334317 0.8334317 0.8334317 0.8334317 0.8334317 0.8334317 0.8334317 0.8333927 0.8333927 0.8333927 0.8333927 0.8333927 0.8333927 0.8333927 0.8380960 0.8380960 0.8380960 0.8380960 0.8380960 0.8380960 0.8380960 0.8042901 0.8042901 0.8042901 0.8042901 0.8042901 0.8042901 0.8042901 0.8440821 0.8440821 0.8440821 0.8440821 0.8440821 0.8440821 0.8440821 0.6688418 0.6688418 0.6688418 0.6688418 0.6688418 0.6688418 0.6688418 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1451.63 TCPU 1442.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1461.77 TCPU 1452.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1462.37 TCPU 1453.21 NUMERICALLY INTEGRATED DENSITY 1049.9952166354 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1464.80 TCPU 1455.63 CYC 89 ETOT(AU) -7.047437989687E+03 DETOT -1.54E-04 tst 3.03E-11 PX 1.21E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1466.62 TCPU 1457.44 DIIS TEST: 0.49308E+01 AT SCF CYCLE 89 - DIIS ACTIVE - HISTORY: 89 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1467.95 TCPU 1458.76 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7476690E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7476690E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5510465E-01 AU INDIRECT ENERGY BAND GAP: 0.5350 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1468.08 TCPU 1458.90 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0839547 8.0839547 8.0839547 8.0839547 8.0839547 8.0839547 8.0839547 6.3593377 6.3593377 6.3593377 6.3593377 6.3593377 6.3593377 6.3593377 5.7138924 5.7138924 5.7138924 5.7138924 5.7138924 5.7138924 5.7138924 8.3101806 8.3101806 8.3101806 8.3101806 8.3101806 8.3101806 8.3101806 0.7826219 0.7826219 0.7826219 0.7826219 0.7826219 0.7826219 0.7826219 0.8701891 0.8701891 0.8701891 0.8701891 0.8701891 0.8701891 0.8701891 0.8692030 0.8692030 0.8692030 0.8692030 0.8692030 0.8692030 0.8692030 5.5947843 5.5947843 5.5947843 5.5947843 5.5947843 5.5947843 5.5947843 8.2936345 8.2936345 8.2936345 8.2936345 8.2936345 8.2936345 8.2936345 7.2176481 7.2176481 7.2176481 7.2176481 7.2176481 7.2176481 7.2176481 6.0930567 6.0930567 6.0930567 6.0930567 6.0930567 6.0930567 6.0930567 6.0108317 6.0108317 6.0108317 6.0108317 6.0108317 6.0108317 6.0108317 6.3296875 6.3296875 6.3296875 6.3296875 6.3296875 6.3296875 6.3296875 6.2523037 6.2523037 6.2523037 6.2523037 6.2523037 6.2523037 6.2523037 8.3801306 8.3801306 8.3801306 8.3801306 8.3801306 8.3801306 8.3801306 0.8168313 0.8168313 0.8168313 0.8168313 0.8168313 0.8168313 0.8168313 0.7657332 0.7657332 0.7657332 0.7657332 0.7657332 0.7657332 0.7657332 0.8473369 0.8473369 0.8473369 0.8473369 0.8473369 0.8473369 0.8473369 0.8384382 0.8384382 0.8384382 0.8384382 0.8384382 0.8384382 0.8384382 0.8904122 0.8904122 0.8904122 0.8904122 0.8904122 0.8904122 0.8904122 0.8409722 0.8409722 0.8409722 0.8409722 0.8409722 0.8409722 0.8409722 0.7206854 0.7206854 0.7206854 0.7206854 0.7206854 0.7206854 0.7206854 7.2232862 7.2232862 7.2232862 7.2232862 7.2232862 7.2232862 7.2232862 5.9684915 5.9684915 5.9684915 5.9684915 5.9684915 5.9684915 5.9684915 5.2319550 5.2319550 5.2319550 5.2319550 5.2319550 5.2319550 5.2319550 7.9944223 7.9944223 7.9944223 7.9944223 7.9944223 7.9944223 7.9944223 6.3674917 6.3674917 6.3674917 6.3674917 6.3674917 6.3674917 6.3674917 5.9793026 5.9793026 5.9793026 5.9793026 5.9793026 5.9793026 5.9793026 6.3037322 6.3037322 6.3037322 6.3037322 6.3037322 6.3037322 6.3037322 8.4316475 8.4316475 8.4316475 8.4316475 8.4316475 8.4316475 8.4316475 0.7956665 0.7956665 0.7956665 0.7956665 0.7956665 0.7956665 0.7956665 0.8334319 0.8334319 0.8334319 0.8334319 0.8334319 0.8334319 0.8334319 0.8333910 0.8333910 0.8333910 0.8333910 0.8333910 0.8333910 0.8333910 0.8380974 0.8380974 0.8380974 0.8380974 0.8380974 0.8380974 0.8380974 0.8042902 0.8042902 0.8042902 0.8042902 0.8042902 0.8042902 0.8042902 0.8440860 0.8440860 0.8440860 0.8440860 0.8440860 0.8440860 0.8440860 0.6688422 0.6688422 0.6688422 0.6688422 0.6688422 0.6688422 0.6688422 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1468.11 TCPU 1458.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1478.26 TCPU 1469.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1478.86 TCPU 1469.64 NUMERICALLY INTEGRATED DENSITY 1049.9952167019 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1481.37 TCPU 1472.14 CYC 90 ETOT(AU) -7.047437860082E+03 DETOT 1.30E-04 tst 2.07E-11 PX 6.82E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1483.61 TCPU 1474.38 DIIS TEST: 0.49312E+01 AT SCF CYCLE 90 - DIIS ACTIVE - HISTORY: 90 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1484.91 TCPU 1475.67 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7476025E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7476025E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5511326E-01 AU INDIRECT ENERGY BAND GAP: 0.5346 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5511326E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1485.05 TCPU 1475.80 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0839642 8.0839642 8.0839642 8.0839642 8.0839642 8.0839642 8.0839642 6.3593014 6.3593014 6.3593014 6.3593014 6.3593014 6.3593014 6.3593014 5.7138908 5.7138908 5.7138908 5.7138908 5.7138908 5.7138908 5.7138908 8.3101805 8.3101805 8.3101805 8.3101805 8.3101805 8.3101805 8.3101805 0.7825974 0.7825974 0.7825974 0.7825974 0.7825974 0.7825974 0.7825974 0.8701852 0.8701852 0.8701852 0.8701852 0.8701852 0.8701852 0.8701852 0.8692033 0.8692033 0.8692033 0.8692033 0.8692033 0.8692033 0.8692033 5.5947889 5.5947889 5.5947889 5.5947889 5.5947889 5.5947889 5.5947889 8.2936386 8.2936386 8.2936386 8.2936386 8.2936386 8.2936386 8.2936386 7.2176729 7.2176729 7.2176729 7.2176729 7.2176729 7.2176729 7.2176729 6.0930690 6.0930690 6.0930690 6.0930690 6.0930690 6.0930690 6.0930690 6.0108255 6.0108255 6.0108255 6.0108255 6.0108255 6.0108255 6.0108255 6.3296887 6.3296887 6.3296887 6.3296887 6.3296887 6.3296887 6.3296887 6.2522955 6.2522955 6.2522955 6.2522955 6.2522955 6.2522955 6.2522955 8.3801348 8.3801348 8.3801348 8.3801348 8.3801348 8.3801348 8.3801348 0.8168340 0.8168340 0.8168340 0.8168340 0.8168340 0.8168340 0.8168340 0.7657292 0.7657292 0.7657292 0.7657292 0.7657292 0.7657292 0.7657292 0.8473371 0.8473371 0.8473371 0.8473371 0.8473371 0.8473371 0.8473371 0.8384296 0.8384296 0.8384296 0.8384296 0.8384296 0.8384296 0.8384296 0.8904095 0.8904095 0.8904095 0.8904095 0.8904095 0.8904095 0.8904095 0.8409749 0.8409749 0.8409749 0.8409749 0.8409749 0.8409749 0.8409749 0.7206958 0.7206958 0.7206958 0.7206958 0.7206958 0.7206958 0.7206958 7.2232985 7.2232985 7.2232985 7.2232985 7.2232985 7.2232985 7.2232985 5.9685003 5.9685003 5.9685003 5.9685003 5.9685003 5.9685003 5.9685003 5.2320047 5.2320047 5.2320047 5.2320047 5.2320047 5.2320047 5.2320047 7.9943963 7.9943963 7.9943963 7.9943963 7.9943963 7.9943963 7.9943963 6.3674824 6.3674824 6.3674824 6.3674824 6.3674824 6.3674824 6.3674824 5.9792717 5.9792717 5.9792717 5.9792717 5.9792717 5.9792717 5.9792717 6.3037515 6.3037515 6.3037515 6.3037515 6.3037515 6.3037515 6.3037515 8.4316477 8.4316477 8.4316477 8.4316477 8.4316477 8.4316477 8.4316477 0.7956732 0.7956732 0.7956732 0.7956732 0.7956732 0.7956732 0.7956732 0.8334337 0.8334337 0.8334337 0.8334337 0.8334337 0.8334337 0.8334337 0.8333751 0.8333751 0.8333751 0.8333751 0.8333751 0.8333751 0.8333751 0.8380952 0.8380952 0.8380952 0.8380952 0.8380952 0.8380952 0.8380952 0.8042848 0.8042848 0.8042848 0.8042848 0.8042848 0.8042848 0.8042848 0.8440999 0.8440999 0.8440999 0.8440999 0.8440999 0.8440999 0.8440999 0.6688383 0.6688383 0.6688383 0.6688383 0.6688383 0.6688383 0.6688383 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1485.07 TCPU 1475.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1495.21 TCPU 1485.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1495.82 TCPU 1486.54 NUMERICALLY INTEGRATED DENSITY 1049.9952165931 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1498.33 TCPU 1489.04 CYC 91 ETOT(AU) -7.047438051601E+03 DETOT -1.92E-04 tst 4.74E-11 PX 3.04E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1500.79 TCPU 1491.50 DIIS TEST: 0.49306E+01 AT SCF CYCLE 91 - DIIS ACTIVE - HISTORY: 91 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1502.06 TCPU 1492.76 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7473037E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5507256E-01 AU INDIRECT ENERGY BAND GAP: 0.5349 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5507256E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1502.19 TCPU 1492.89 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0835041 8.0835041 8.0835041 8.0835041 8.0835041 8.0835041 8.0835041 6.3594603 6.3594603 6.3594603 6.3594603 6.3594603 6.3594603 6.3594603 5.7140494 5.7140494 5.7140494 5.7140494 5.7140494 5.7140494 5.7140494 8.3102008 8.3102008 8.3102008 8.3102008 8.3102008 8.3102008 8.3102008 0.7828956 0.7828956 0.7828956 0.7828956 0.7828956 0.7828956 0.7828956 0.8702318 0.8702318 0.8702318 0.8702318 0.8702318 0.8702318 0.8702318 0.8691860 0.8691860 0.8691860 0.8691860 0.8691860 0.8691860 0.8691860 5.5947585 5.5947585 5.5947585 5.5947585 5.5947585 5.5947585 5.5947585 8.2936887 8.2936887 8.2936887 8.2936887 8.2936887 8.2936887 8.2936887 7.2174971 7.2174971 7.2174971 7.2174971 7.2174971 7.2174971 7.2174971 6.0930036 6.0930036 6.0930036 6.0930036 6.0930036 6.0930036 6.0930036 6.0108071 6.0108071 6.0108071 6.0108071 6.0108071 6.0108071 6.0108071 6.3296928 6.3296928 6.3296928 6.3296928 6.3296928 6.3296928 6.3296928 6.2523410 6.2523410 6.2523410 6.2523410 6.2523410 6.2523410 6.2523410 8.3801190 8.3801190 8.3801190 8.3801190 8.3801190 8.3801190 8.3801190 0.8168192 0.8168192 0.8168192 0.8168192 0.8168192 0.8168192 0.8168192 0.7658105 0.7658105 0.7658105 0.7658105 0.7658105 0.7658105 0.7658105 0.8473601 0.8473601 0.8473601 0.8473601 0.8473601 0.8473601 0.8473601 0.8385212 0.8385212 0.8385212 0.8385212 0.8385212 0.8385212 0.8385212 0.8904073 0.8904073 0.8904073 0.8904073 0.8904073 0.8904073 0.8904073 0.8409345 0.8409345 0.8409345 0.8409345 0.8409345 0.8409345 0.8409345 0.7205756 0.7205756 0.7205756 0.7205756 0.7205756 0.7205756 0.7205756 7.2231652 7.2231652 7.2231652 7.2231652 7.2231652 7.2231652 7.2231652 5.9684554 5.9684554 5.9684554 5.9684554 5.9684554 5.9684554 5.9684554 5.2316994 5.2316994 5.2316994 5.2316994 5.2316994 5.2316994 5.2316994 7.9947476 7.9947476 7.9947476 7.9947476 7.9947476 7.9947476 7.9947476 6.3674848 6.3674848 6.3674848 6.3674848 6.3674848 6.3674848 6.3674848 5.9795553 5.9795553 5.9795553 5.9795553 5.9795553 5.9795553 5.9795553 6.3035344 6.3035344 6.3035344 6.3035344 6.3035344 6.3035344 6.3035344 8.4316321 8.4316321 8.4316321 8.4316321 8.4316321 8.4316321 8.4316321 0.7956379 0.7956379 0.7956379 0.7956379 0.7956379 0.7956379 0.7956379 0.8334267 0.8334267 0.8334267 0.8334267 0.8334267 0.8334267 0.8334267 0.8335443 0.8335443 0.8335443 0.8335443 0.8335443 0.8335443 0.8335443 0.8380978 0.8380978 0.8380978 0.8380978 0.8380978 0.8380978 0.8380978 0.8043186 0.8043186 0.8043186 0.8043186 0.8043186 0.8043186 0.8043186 0.8439544 0.8439544 0.8439544 0.8439544 0.8439544 0.8439544 0.8439544 0.6688817 0.6688817 0.6688817 0.6688817 0.6688817 0.6688817 0.6688817 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1502.22 TCPU 1492.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1512.45 TCPU 1503.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1513.06 TCPU 1503.68 NUMERICALLY INTEGRATED DENSITY 1049.9952160827 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1515.55 TCPU 1506.16 CYC 92 ETOT(AU) -7.047437895120E+03 DETOT 1.56E-04 tst 3.12E-09 PX 3.18E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1518.41 TCPU 1509.01 DIIS TEST: 0.49312E+01 AT SCF CYCLE 92 - DIIS ACTIVE - HISTORY: 92 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1519.99 TCPU 1510.58 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7463829E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7463829E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5514644E-01 AU INDIRECT ENERGY BAND GAP: 0.5304 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1520.12 TCPU 1510.72 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0831024 8.0831024 8.0831024 8.0831024 8.0831024 8.0831024 8.0831024 6.3593015 6.3593015 6.3593015 6.3593015 6.3593015 6.3593015 6.3593015 5.7142036 5.7142036 5.7142036 5.7142036 5.7142036 5.7142036 5.7142036 8.3101375 8.3101375 8.3101375 8.3101375 8.3101375 8.3101375 8.3101375 0.7830087 0.7830087 0.7830087 0.7830087 0.7830087 0.7830087 0.7830087 0.8702331 0.8702331 0.8702331 0.8702331 0.8702331 0.8702331 0.8702331 0.8691596 0.8691596 0.8691596 0.8691596 0.8691596 0.8691596 0.8691596 5.5947953 5.5947953 5.5947953 5.5947953 5.5947953 5.5947953 5.5947953 8.2936803 8.2936803 8.2936803 8.2936803 8.2936803 8.2936803 8.2936803 7.2176327 7.2176327 7.2176327 7.2176327 7.2176327 7.2176327 7.2176327 6.0929833 6.0929833 6.0929833 6.0929833 6.0929833 6.0929833 6.0929833 6.0108071 6.0108071 6.0108071 6.0108071 6.0108071 6.0108071 6.0108071 6.3296568 6.3296568 6.3296568 6.3296568 6.3296568 6.3296568 6.3296568 6.2523311 6.2523311 6.2523311 6.2523311 6.2523311 6.2523311 6.2523311 8.3801155 8.3801155 8.3801155 8.3801155 8.3801155 8.3801155 8.3801155 0.8168366 0.8168366 0.8168366 0.8168366 0.8168366 0.8168366 0.8168366 0.7658687 0.7658687 0.7658687 0.7658687 0.7658687 0.7658687 0.7658687 0.8474114 0.8474114 0.8474114 0.8474114 0.8474114 0.8474114 0.8474114 0.8385924 0.8385924 0.8385924 0.8385924 0.8385924 0.8385924 0.8385924 0.8903423 0.8903423 0.8903423 0.8903423 0.8903423 0.8903423 0.8903423 0.8409181 0.8409181 0.8409181 0.8409181 0.8409181 0.8409181 0.8409181 0.7205277 0.7205277 0.7205277 0.7205277 0.7205277 0.7205277 0.7205277 7.2231126 7.2231126 7.2231126 7.2231126 7.2231126 7.2231126 7.2231126 5.9684974 5.9684974 5.9684974 5.9684974 5.9684974 5.9684974 5.9684974 5.2317764 5.2317764 5.2317764 5.2317764 5.2317764 5.2317764 5.2317764 7.9949761 7.9949761 7.9949761 7.9949761 7.9949761 7.9949761 7.9949761 6.3674410 6.3674410 6.3674410 6.3674410 6.3674410 6.3674410 6.3674410 5.9795029 5.9795029 5.9795029 5.9795029 5.9795029 5.9795029 5.9795029 6.3035359 6.3035359 6.3035359 6.3035359 6.3035359 6.3035359 6.3035359 8.4316236 8.4316236 8.4316236 8.4316236 8.4316236 8.4316236 8.4316236 0.7955956 0.7955956 0.7955956 0.7955956 0.7955956 0.7955956 0.7955956 0.8334696 0.8334696 0.8334696 0.8334696 0.8334696 0.8334696 0.8334696 0.8335811 0.8335811 0.8335811 0.8335811 0.8335811 0.8335811 0.8335811 0.8381132 0.8381132 0.8381132 0.8381132 0.8381132 0.8381132 0.8381132 0.8042948 0.8042948 0.8042948 0.8042948 0.8042948 0.8042948 0.8042948 0.8439274 0.8439274 0.8439274 0.8439274 0.8439274 0.8439274 0.8439274 0.6689066 0.6689066 0.6689066 0.6689066 0.6689066 0.6689066 0.6689066 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1520.14 TCPU 1510.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1530.29 TCPU 1520.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1530.90 TCPU 1521.46 NUMERICALLY INTEGRATED DENSITY 1049.9952150359 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1533.34 TCPU 1523.89 CYC 93 ETOT(AU) -7.047439618948E+03 DETOT -1.72E-03 tst 5.15E-09 PX 1.85E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1535.25 TCPU 1525.80 DIIS TEST: 0.49264E+01 AT SCF CYCLE 93 - DIIS ACTIVE - HISTORY: 93 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1536.55 TCPU 1527.09 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7465936E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5514336E-01 AU INDIRECT ENERGY BAND GAP: 0.5311 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5514336E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1536.69 TCPU 1527.23 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0831830 8.0831830 8.0831830 8.0831830 8.0831830 8.0831830 8.0831830 6.3595498 6.3595498 6.3595498 6.3595498 6.3595498 6.3595498 6.3595498 5.7139023 5.7139023 5.7139023 5.7139023 5.7139023 5.7139023 5.7139023 8.3101271 8.3101271 8.3101271 8.3101271 8.3101271 8.3101271 8.3101271 0.7829913 0.7829913 0.7829913 0.7829913 0.7829913 0.7829913 0.7829913 0.8702669 0.8702669 0.8702669 0.8702669 0.8702669 0.8702669 0.8702669 0.8692119 0.8692119 0.8692119 0.8692119 0.8692119 0.8692119 0.8692119 5.5947898 5.5947898 5.5947898 5.5947898 5.5947898 5.5947898 5.5947898 8.2936195 8.2936195 8.2936195 8.2936195 8.2936195 8.2936195 8.2936195 7.2175850 7.2175850 7.2175850 7.2175850 7.2175850 7.2175850 7.2175850 6.0929670 6.0929670 6.0929670 6.0929670 6.0929670 6.0929670 6.0929670 6.0108231 6.0108231 6.0108231 6.0108231 6.0108231 6.0108231 6.0108231 6.3296647 6.3296647 6.3296647 6.3296647 6.3296647 6.3296647 6.3296647 6.2523408 6.2523408 6.2523408 6.2523408 6.2523408 6.2523408 6.2523408 8.3800738 8.3800738 8.3800738 8.3800738 8.3800738 8.3800738 8.3800738 0.8168168 0.8168168 0.8168168 0.8168168 0.8168168 0.8168168 0.8168168 0.7658639 0.7658639 0.7658639 0.7658639 0.7658639 0.7658639 0.7658639 0.8474003 0.8474003 0.8474003 0.8474003 0.8474003 0.8474003 0.8474003 0.8385265 0.8385265 0.8385265 0.8385265 0.8385265 0.8385265 0.8385265 0.8904182 0.8904182 0.8904182 0.8904182 0.8904182 0.8904182 0.8904182 0.8409237 0.8409237 0.8409237 0.8409237 0.8409237 0.8409237 0.8409237 0.7205809 0.7205809 0.7205809 0.7205809 0.7205809 0.7205809 0.7205809 7.2230942 7.2230942 7.2230942 7.2230942 7.2230942 7.2230942 7.2230942 5.9685904 5.9685904 5.9685904 5.9685904 5.9685904 5.9685904 5.9685904 5.2317485 5.2317485 5.2317485 5.2317485 5.2317485 5.2317485 5.2317485 7.9949347 7.9949347 7.9949347 7.9949347 7.9949347 7.9949347 7.9949347 6.3674824 6.3674824 6.3674824 6.3674824 6.3674824 6.3674824 6.3674824 5.9795305 5.9795305 5.9795305 5.9795305 5.9795305 5.9795305 5.9795305 6.3035085 6.3035085 6.3035085 6.3035085 6.3035085 6.3035085 6.3035085 8.4316592 8.4316592 8.4316592 8.4316592 8.4316592 8.4316592 8.4316592 0.7955533 0.7955533 0.7955533 0.7955533 0.7955533 0.7955533 0.7955533 0.8334484 0.8334484 0.8334484 0.8334484 0.8334484 0.8334484 0.8334484 0.8335608 0.8335608 0.8335608 0.8335608 0.8335608 0.8335608 0.8335608 0.8381161 0.8381161 0.8381161 0.8381161 0.8381161 0.8381161 0.8381161 0.8042843 0.8042843 0.8042843 0.8042843 0.8042843 0.8042843 0.8042843 0.8439688 0.8439688 0.8439688 0.8439688 0.8439688 0.8439688 0.8439688 0.6688937 0.6688937 0.6688937 0.6688937 0.6688937 0.6688937 0.6688937 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1536.71 TCPU 1527.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1546.86 TCPU 1537.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1547.45 TCPU 1537.96 NUMERICALLY INTEGRATED DENSITY 1049.9952152995 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1549.89 TCPU 1540.38 CYC 94 ETOT(AU) -7.047439325628E+03 DETOT 2.93E-04 tst 1.75E-09 PX 1.66E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1552.51 TCPU 1542.99 DIIS TEST: 0.49271E+01 AT SCF CYCLE 94 - DIIS ACTIVE - HISTORY: 94 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1553.71 TCPU 1544.17 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7460499E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7460499E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5530068E-01 AU INDIRECT ENERGY BAND GAP: 0.5253 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1553.84 TCPU 1544.31 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0837288 8.0837288 8.0837288 8.0837288 8.0837288 8.0837288 8.0837288 6.3584537 6.3584537 6.3584537 6.3584537 6.3584537 6.3584537 6.3584537 5.7144464 5.7144464 5.7144464 5.7144464 5.7144464 5.7144464 5.7144464 8.3099679 8.3099679 8.3099679 8.3099679 8.3099679 8.3099679 8.3099679 0.7826619 0.7826619 0.7826619 0.7826619 0.7826619 0.7826619 0.7826619 0.8701438 0.8701438 0.8701438 0.8701438 0.8701438 0.8701438 0.8701438 0.8691747 0.8691747 0.8691747 0.8691747 0.8691747 0.8691747 0.8691747 5.5946432 5.5946432 5.5946432 5.5946432 5.5946432 5.5946432 5.5946432 8.2934703 8.2934703 8.2934703 8.2934703 8.2934703 8.2934703 8.2934703 7.2178254 7.2178254 7.2178254 7.2178254 7.2178254 7.2178254 7.2178254 6.0929144 6.0929144 6.0929144 6.0929144 6.0929144 6.0929144 6.0929144 6.0108652 6.0108652 6.0108652 6.0108652 6.0108652 6.0108652 6.0108652 6.3296940 6.3296940 6.3296940 6.3296940 6.3296940 6.3296940 6.3296940 6.2522775 6.2522775 6.2522775 6.2522775 6.2522775 6.2522775 6.2522775 8.3801280 8.3801280 8.3801280 8.3801280 8.3801280 8.3801280 8.3801280 0.8169954 0.8169954 0.8169954 0.8169954 0.8169954 0.8169954 0.8169954 0.7658970 0.7658970 0.7658970 0.7658970 0.7658970 0.7658970 0.7658970 0.8474264 0.8474264 0.8474264 0.8474264 0.8474264 0.8474264 0.8474264 0.8386067 0.8386067 0.8386067 0.8386067 0.8386067 0.8386067 0.8386067 0.8901850 0.8901850 0.8901850 0.8901850 0.8901850 0.8901850 0.8901850 0.8409156 0.8409156 0.8409156 0.8409156 0.8409156 0.8409156 0.8409156 0.7205340 0.7205340 0.7205340 0.7205340 0.7205340 0.7205340 0.7205340 7.2236581 7.2236581 7.2236581 7.2236581 7.2236581 7.2236581 7.2236581 5.9685638 5.9685638 5.9685638 5.9685638 5.9685638 5.9685638 5.9685638 5.2320599 5.2320599 5.2320599 5.2320599 5.2320599 5.2320599 5.2320599 7.9950675 7.9950675 7.9950675 7.9950675 7.9950675 7.9950675 7.9950675 6.3674656 6.3674656 6.3674656 6.3674656 6.3674656 6.3674656 6.3674656 5.9790964 5.9790964 5.9790964 5.9790964 5.9790964 5.9790964 5.9790964 6.3038314 6.3038314 6.3038314 6.3038314 6.3038314 6.3038314 6.3038314 8.4316320 8.4316320 8.4316320 8.4316320 8.4316320 8.4316320 8.4316320 0.7955169 0.7955169 0.7955169 0.7955169 0.7955169 0.7955169 0.7955169 0.8334715 0.8334715 0.8334715 0.8334715 0.8334715 0.8334715 0.8334715 0.8334436 0.8334436 0.8334436 0.8334436 0.8334436 0.8334436 0.8334436 0.8381156 0.8381156 0.8381156 0.8381156 0.8381156 0.8381156 0.8381156 0.8042681 0.8042681 0.8042681 0.8042681 0.8042681 0.8042681 0.8042681 0.8439552 0.8439552 0.8439552 0.8439552 0.8439552 0.8439552 0.8439552 0.6688993 0.6688993 0.6688993 0.6688993 0.6688993 0.6688993 0.6688993 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1553.86 TCPU 1544.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1564.01 TCPU 1554.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1564.61 TCPU 1555.04 NUMERICALLY INTEGRATED DENSITY 1049.9952154863 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1567.12 TCPU 1557.54 CYC 95 ETOT(AU) -7.047441175635E+03 DETOT -1.85E-03 tst 9.78E-09 PX 5.15E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1569.50 TCPU 1559.91 DIIS TEST: 0.49238E+01 AT SCF CYCLE 95 - DIIS ACTIVE - HISTORY: 95 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1570.85 TCPU 1561.26 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7452433E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7452433E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5541327E-01 AU INDIRECT ENERGY BAND GAP: 0.5200 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5541327E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1570.99 TCPU 1561.40 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0839758 8.0839758 8.0839758 8.0839758 8.0839758 8.0839758 8.0839758 6.3580222 6.3580222 6.3580222 6.3580222 6.3580222 6.3580222 6.3580222 5.7146097 5.7146097 5.7146097 5.7146097 5.7146097 5.7146097 5.7146097 8.3099630 8.3099630 8.3099630 8.3099630 8.3099630 8.3099630 8.3099630 0.7824906 0.7824906 0.7824906 0.7824906 0.7824906 0.7824906 0.7824906 0.8699855 0.8699855 0.8699855 0.8699855 0.8699855 0.8699855 0.8699855 0.8690641 0.8690641 0.8690641 0.8690641 0.8690641 0.8690641 0.8690641 5.5950023 5.5950023 5.5950023 5.5950023 5.5950023 5.5950023 5.5950023 8.2931639 8.2931639 8.2931639 8.2931639 8.2931639 8.2931639 8.2931639 7.2179205 7.2179205 7.2179205 7.2179205 7.2179205 7.2179205 7.2179205 6.0933557 6.0933557 6.0933557 6.0933557 6.0933557 6.0933557 6.0933557 6.0106790 6.0106790 6.0106790 6.0106790 6.0106790 6.0106790 6.0106790 6.3296020 6.3296020 6.3296020 6.3296020 6.3296020 6.3296020 6.3296020 6.2524256 6.2524256 6.2524256 6.2524256 6.2524256 6.2524256 6.2524256 8.3800842 8.3800842 8.3800842 8.3800842 8.3800842 8.3800842 8.3800842 0.8169673 0.8169673 0.8169673 0.8169673 0.8169673 0.8169673 0.8169673 0.7658132 0.7658132 0.7658132 0.7658132 0.7658132 0.7658132 0.7658132 0.8473913 0.8473913 0.8473913 0.8473913 0.8473913 0.8473913 0.8473913 0.8387669 0.8387669 0.8387669 0.8387669 0.8387669 0.8387669 0.8387669 0.8899513 0.8899513 0.8899513 0.8899513 0.8899513 0.8899513 0.8899513 0.8408784 0.8408784 0.8408784 0.8408784 0.8408784 0.8408784 0.8408784 0.7205773 0.7205773 0.7205773 0.7205773 0.7205773 0.7205773 0.7205773 7.2237683 7.2237683 7.2237683 7.2237683 7.2237683 7.2237683 7.2237683 5.9683609 5.9683609 5.9683609 5.9683609 5.9683609 5.9683609 5.9683609 5.2325260 5.2325260 5.2325260 5.2325260 5.2325260 5.2325260 5.2325260 7.9953074 7.9953074 7.9953074 7.9953074 7.9953074 7.9953074 7.9953074 6.3675786 6.3675786 6.3675786 6.3675786 6.3675786 6.3675786 6.3675786 5.9789539 5.9789539 5.9789539 5.9789539 5.9789539 5.9789539 5.9789539 6.3039604 6.3039604 6.3039604 6.3039604 6.3039604 6.3039604 6.3039604 8.4315249 8.4315249 8.4315249 8.4315249 8.4315249 8.4315249 8.4315249 0.7954453 0.7954453 0.7954453 0.7954453 0.7954453 0.7954453 0.7954453 0.8334704 0.8334704 0.8334704 0.8334704 0.8334704 0.8334704 0.8334704 0.8333366 0.8333366 0.8333366 0.8333366 0.8333366 0.8333366 0.8333366 0.8380841 0.8380841 0.8380841 0.8380841 0.8380841 0.8380841 0.8380841 0.8043077 0.8043077 0.8043077 0.8043077 0.8043077 0.8043077 0.8043077 0.8438217 0.8438217 0.8438217 0.8438217 0.8438217 0.8438217 0.8438217 0.6688638 0.6688638 0.6688638 0.6688638 0.6688638 0.6688638 0.6688638 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1571.01 TCPU 1561.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1581.16 TCPU 1571.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1581.76 TCPU 1572.13 NUMERICALLY INTEGRATED DENSITY 1049.9952160098 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1584.20 TCPU 1574.56 CYC 96 ETOT(AU) -7.047444405509E+03 DETOT -3.23E-03 tst 9.27E-09 PX 5.03E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1586.68 TCPU 1577.04 DIIS TEST: 0.49145E+01 AT SCF CYCLE 96 - DIIS ACTIVE - HISTORY: 96 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1587.90 TCPU 1578.26 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7456799E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 3; EIG -1.5540299E-01 AU INDIRECT ENERGY BAND GAP: 0.5215 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5540299E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1588.04 TCPU 1578.39 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0852352 8.0852352 8.0852352 8.0852352 8.0852352 8.0852352 8.0852352 6.3575121 6.3575121 6.3575121 6.3575121 6.3575121 6.3575121 6.3575121 5.7142593 5.7142593 5.7142593 5.7142593 5.7142593 5.7142593 5.7142593 8.3104145 8.3104145 8.3104145 8.3104145 8.3104145 8.3104145 8.3104145 0.7819780 0.7819780 0.7819780 0.7819780 0.7819780 0.7819780 0.7819780 0.8698145 0.8698145 0.8698145 0.8698145 0.8698145 0.8698145 0.8698145 0.8688806 0.8688806 0.8688806 0.8688806 0.8688806 0.8688806 0.8688806 5.5950896 5.5950896 5.5950896 5.5950896 5.5950896 5.5950896 5.5950896 8.2932190 8.2932190 8.2932190 8.2932190 8.2932190 8.2932190 8.2932190 7.2180016 7.2180016 7.2180016 7.2180016 7.2180016 7.2180016 7.2180016 6.0932065 6.0932065 6.0932065 6.0932065 6.0932065 6.0932065 6.0932065 6.0106020 6.0106020 6.0106020 6.0106020 6.0106020 6.0106020 6.0106020 6.3295811 6.3295811 6.3295811 6.3295811 6.3295811 6.3295811 6.3295811 6.2524705 6.2524705 6.2524705 6.2524705 6.2524705 6.2524705 6.2524705 8.3800945 8.3800945 8.3800945 8.3800945 8.3800945 8.3800945 8.3800945 0.8171828 0.8171828 0.8171828 0.8171828 0.8171828 0.8171828 0.8171828 0.7657705 0.7657705 0.7657705 0.7657705 0.7657705 0.7657705 0.7657705 0.8473371 0.8473371 0.8473371 0.8473371 0.8473371 0.8473371 0.8473371 0.8389149 0.8389149 0.8389149 0.8389149 0.8389149 0.8389149 0.8389149 0.8897693 0.8897693 0.8897693 0.8897693 0.8897693 0.8897693 0.8897693 0.8407973 0.8407973 0.8407973 0.8407973 0.8407973 0.8407973 0.8407973 0.7205257 0.7205257 0.7205257 0.7205257 0.7205257 0.7205257 0.7205257 7.2242248 7.2242248 7.2242248 7.2242248 7.2242248 7.2242248 7.2242248 5.9680709 5.9680709 5.9680709 5.9680709 5.9680709 5.9680709 5.9680709 5.2328760 5.2328760 5.2328760 5.2328760 5.2328760 5.2328760 5.2328760 7.9949711 7.9949711 7.9949711 7.9949711 7.9949711 7.9949711 7.9949711 6.3676145 6.3676145 6.3676145 6.3676145 6.3676145 6.3676145 6.3676145 5.9784828 5.9784828 5.9784828 5.9784828 5.9784828 5.9784828 5.9784828 6.3044184 6.3044184 6.3044184 6.3044184 6.3044184 6.3044184 6.3044184 8.4315702 8.4315702 8.4315702 8.4315702 8.4315702 8.4315702 8.4315702 0.7953490 0.7953490 0.7953490 0.7953490 0.7953490 0.7953490 0.7953490 0.8334347 0.8334347 0.8334347 0.8334347 0.8334347 0.8334347 0.8334347 0.8333015 0.8333015 0.8333015 0.8333015 0.8333015 0.8333015 0.8333015 0.8381100 0.8381100 0.8381100 0.8381100 0.8381100 0.8381100 0.8381100 0.8043136 0.8043136 0.8043136 0.8043136 0.8043136 0.8043136 0.8043136 0.8437453 0.8437453 0.8437453 0.8437453 0.8437453 0.8437453 0.8437453 0.6688608 0.6688608 0.6688608 0.6688608 0.6688608 0.6688608 0.6688608 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1588.06 TCPU 1578.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1598.20 TCPU 1588.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1598.80 TCPU 1589.12 NUMERICALLY INTEGRATED DENSITY 1049.9952175966 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1601.31 TCPU 1591.62 CYC 97 ETOT(AU) -7.047444556044E+03 DETOT -1.51E-04 tst 3.97E-08 PX 9.38E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1603.60 TCPU 1593.89 DIIS TEST: 0.49128E+01 AT SCF CYCLE 97 - DIIS ACTIVE - HISTORY: 97 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1605.38 TCPU 1595.66 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7450105E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5546217E-01 AU DIRECT ENERGY BAND GAP: 0.5181 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1605.51 TCPU 1595.80 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0847017 8.0847017 8.0847017 8.0847017 8.0847017 8.0847017 8.0847017 6.3575217 6.3575217 6.3575217 6.3575217 6.3575217 6.3575217 6.3575217 5.7146477 5.7146477 5.7146477 5.7146477 5.7146477 5.7146477 5.7146477 8.3104079 8.3104079 8.3104079 8.3104079 8.3104079 8.3104079 8.3104079 0.7820275 0.7820275 0.7820275 0.7820275 0.7820275 0.7820275 0.7820275 0.8697779 0.8697779 0.8697779 0.8697779 0.8697779 0.8697779 0.8697779 0.8688818 0.8688818 0.8688818 0.8688818 0.8688818 0.8688818 0.8688818 5.5953407 5.5953407 5.5953407 5.5953407 5.5953407 5.5953407 5.5953407 8.2932348 8.2932348 8.2932348 8.2932348 8.2932348 8.2932348 8.2932348 7.2179753 7.2179753 7.2179753 7.2179753 7.2179753 7.2179753 7.2179753 6.0933167 6.0933167 6.0933167 6.0933167 6.0933167 6.0933167 6.0933167 6.0107416 6.0107416 6.0107416 6.0107416 6.0107416 6.0107416 6.0107416 6.3295323 6.3295323 6.3295323 6.3295323 6.3295323 6.3295323 6.3295323 6.2524818 6.2524818 6.2524818 6.2524818 6.2524818 6.2524818 6.2524818 8.3800476 8.3800476 8.3800476 8.3800476 8.3800476 8.3800476 8.3800476 0.8170933 0.8170933 0.8170933 0.8170933 0.8170933 0.8170933 0.8170933 0.7656676 0.7656676 0.7656676 0.7656676 0.7656676 0.7656676 0.7656676 0.8472897 0.8472897 0.8472897 0.8472897 0.8472897 0.8472897 0.8472897 0.8389377 0.8389377 0.8389377 0.8389377 0.8389377 0.8389377 0.8389377 0.8896969 0.8896969 0.8896969 0.8896969 0.8896969 0.8896969 0.8896969 0.8408344 0.8408344 0.8408344 0.8408344 0.8408344 0.8408344 0.8408344 0.7205446 0.7205446 0.7205446 0.7205446 0.7205446 0.7205446 0.7205446 7.2239442 7.2239442 7.2239442 7.2239442 7.2239442 7.2239442 7.2239442 5.9682840 5.9682840 5.9682840 5.9682840 5.9682840 5.9682840 5.9682840 5.2329097 5.2329097 5.2329097 5.2329097 5.2329097 5.2329097 5.2329097 7.9951832 7.9951832 7.9951832 7.9951832 7.9951832 7.9951832 7.9951832 6.3675688 6.3675688 6.3675688 6.3675688 6.3675688 6.3675688 6.3675688 5.9785905 5.9785905 5.9785905 5.9785905 5.9785905 5.9785905 5.9785905 6.3043967 6.3043967 6.3043967 6.3043967 6.3043967 6.3043967 6.3043967 8.4315277 8.4315277 8.4315277 8.4315277 8.4315277 8.4315277 8.4315277 0.7953625 0.7953625 0.7953625 0.7953625 0.7953625 0.7953625 0.7953625 0.8333879 0.8333879 0.8333879 0.8333879 0.8333879 0.8333879 0.8333879 0.8332823 0.8332823 0.8332823 0.8332823 0.8332823 0.8332823 0.8332823 0.8380367 0.8380367 0.8380367 0.8380367 0.8380367 0.8380367 0.8380367 0.8043025 0.8043025 0.8043025 0.8043025 0.8043025 0.8043025 0.8043025 0.8436915 0.8436915 0.8436915 0.8436915 0.8436915 0.8436915 0.8436915 0.6688308 0.6688308 0.6688308 0.6688308 0.6688308 0.6688308 0.6688308 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1605.53 TCPU 1595.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1615.69 TCPU 1605.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1616.28 TCPU 1606.53 NUMERICALLY INTEGRATED DENSITY 1049.9952169420 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1618.79 TCPU 1609.03 CYC 98 ETOT(AU) -7.047446007349E+03 DETOT -1.45E-03 tst 1.10E-08 PX 3.39E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1621.39 TCPU 1611.60 DIIS TEST: 0.49083E+01 AT SCF CYCLE 98 - DIIS ACTIVE - HISTORY: 98 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1622.61 TCPU 1612.83 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7450297E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5545705E-01 AU INDIRECT ENERGY BAND GAP: 0.5183 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5545705E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1622.75 TCPU 1612.96 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0847751 8.0847751 8.0847751 8.0847751 8.0847751 8.0847751 8.0847751 6.3574674 6.3574674 6.3574674 6.3574674 6.3574674 6.3574674 6.3574674 5.7146671 5.7146671 5.7146671 5.7146671 5.7146671 5.7146671 5.7146671 8.3104134 8.3104134 8.3104134 8.3104134 8.3104134 8.3104134 8.3104134 0.7819888 0.7819888 0.7819888 0.7819888 0.7819888 0.7819888 0.7819888 0.8697689 0.8697689 0.8697689 0.8697689 0.8697689 0.8697689 0.8697689 0.8688767 0.8688767 0.8688767 0.8688767 0.8688767 0.8688767 0.8688767 5.5953402 5.5953402 5.5953402 5.5953402 5.5953402 5.5953402 5.5953402 8.2932355 8.2932355 8.2932355 8.2932355 8.2932355 8.2932355 8.2932355 7.2179863 7.2179863 7.2179863 7.2179863 7.2179863 7.2179863 7.2179863 6.0933174 6.0933174 6.0933174 6.0933174 6.0933174 6.0933174 6.0933174 6.0107281 6.0107281 6.0107281 6.0107281 6.0107281 6.0107281 6.0107281 6.3295404 6.3295404 6.3295404 6.3295404 6.3295404 6.3295404 6.3295404 6.2524887 6.2524887 6.2524887 6.2524887 6.2524887 6.2524887 6.2524887 8.3800543 8.3800543 8.3800543 8.3800543 8.3800543 8.3800543 8.3800543 0.8171044 0.8171044 0.8171044 0.8171044 0.8171044 0.8171044 0.8171044 0.7656618 0.7656618 0.7656618 0.7656618 0.7656618 0.7656618 0.7656618 0.8472894 0.8472894 0.8472894 0.8472894 0.8472894 0.8472894 0.8472894 0.8389422 0.8389422 0.8389422 0.8389422 0.8389422 0.8389422 0.8389422 0.8896846 0.8896846 0.8896846 0.8896846 0.8896846 0.8896846 0.8896846 0.8408335 0.8408335 0.8408335 0.8408335 0.8408335 0.8408335 0.8408335 0.7205447 0.7205447 0.7205447 0.7205447 0.7205447 0.7205447 0.7205447 7.2239839 7.2239839 7.2239839 7.2239839 7.2239839 7.2239839 7.2239839 5.9682491 5.9682491 5.9682491 5.9682491 5.9682491 5.9682491 5.9682491 5.2329263 5.2329263 5.2329263 5.2329263 5.2329263 5.2329263 5.2329263 7.9951504 7.9951504 7.9951504 7.9951504 7.9951504 7.9951504 7.9951504 6.3675768 6.3675768 6.3675768 6.3675768 6.3675768 6.3675768 6.3675768 5.9785590 5.9785590 5.9785590 5.9785590 5.9785590 5.9785590 5.9785590 6.3044193 6.3044193 6.3044193 6.3044193 6.3044193 6.3044193 6.3044193 8.4315343 8.4315343 8.4315343 8.4315343 8.4315343 8.4315343 8.4315343 0.7953613 0.7953613 0.7953613 0.7953613 0.7953613 0.7953613 0.7953613 0.8333865 0.8333865 0.8333865 0.8333865 0.8333865 0.8333865 0.8333865 0.8332775 0.8332775 0.8332775 0.8332775 0.8332775 0.8332775 0.8332775 0.8380377 0.8380377 0.8380377 0.8380377 0.8380377 0.8380377 0.8380377 0.8043082 0.8043082 0.8043082 0.8043082 0.8043082 0.8043082 0.8043082 0.8436902 0.8436902 0.8436902 0.8436902 0.8436902 0.8436902 0.8436902 0.6688309 0.6688309 0.6688309 0.6688309 0.6688309 0.6688309 0.6688309 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1622.77 TCPU 1612.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1632.91 TCPU 1623.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1633.51 TCPU 1623.69 NUMERICALLY INTEGRATED DENSITY 1049.9952169851 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1635.96 TCPU 1626.12 CYC 99 ETOT(AU) -7.047445944996E+03 DETOT 6.24E-05 tst 7.44E-11 PX 4.39E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1638.42 TCPU 1628.56 DIIS TEST: 0.49084E+01 AT SCF CYCLE 99 - DIIS ACTIVE - HISTORY: 99 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1639.66 TCPU 1629.80 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7445091E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7445091E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5548147E-01 AU INDIRECT ENERGY BAND GAP: 0.5162 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5548147E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1639.80 TCPU 1629.94 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0847635 8.0847635 8.0847635 8.0847635 8.0847635 8.0847635 8.0847635 6.3573872 6.3573872 6.3573872 6.3573872 6.3573872 6.3573872 6.3573872 5.7144463 5.7144463 5.7144463 5.7144463 5.7144463 5.7144463 5.7144463 8.3107207 8.3107207 8.3107207 8.3107207 8.3107207 8.3107207 8.3107207 0.7820328 0.7820328 0.7820328 0.7820328 0.7820328 0.7820328 0.7820328 0.8696712 0.8696712 0.8696712 0.8696712 0.8696712 0.8696712 0.8696712 0.8688259 0.8688259 0.8688259 0.8688259 0.8688259 0.8688259 0.8688259 5.5951472 5.5951472 5.5951472 5.5951472 5.5951472 5.5951472 5.5951472 8.2933274 8.2933274 8.2933274 8.2933274 8.2933274 8.2933274 8.2933274 7.2180254 7.2180254 7.2180254 7.2180254 7.2180254 7.2180254 7.2180254 6.0932498 6.0932498 6.0932498 6.0932498 6.0932498 6.0932498 6.0932498 6.0107277 6.0107277 6.0107277 6.0107277 6.0107277 6.0107277 6.0107277 6.3295068 6.3295068 6.3295068 6.3295068 6.3295068 6.3295068 6.3295068 6.2524483 6.2524483 6.2524483 6.2524483 6.2524483 6.2524483 6.2524483 8.3800497 8.3800497 8.3800497 8.3800497 8.3800497 8.3800497 8.3800497 0.8171150 0.8171150 0.8171150 0.8171150 0.8171150 0.8171150 0.8171150 0.7656976 0.7656976 0.7656976 0.7656976 0.7656976 0.7656976 0.7656976 0.8473193 0.8473193 0.8473193 0.8473193 0.8473193 0.8473193 0.8473193 0.8389387 0.8389387 0.8389387 0.8389387 0.8389387 0.8389387 0.8389387 0.8897185 0.8897185 0.8897185 0.8897185 0.8897185 0.8897185 0.8897185 0.8408122 0.8408122 0.8408122 0.8408122 0.8408122 0.8408122 0.8408122 0.7205633 0.7205633 0.7205633 0.7205633 0.7205633 0.7205633 0.7205633 7.2240655 7.2240655 7.2240655 7.2240655 7.2240655 7.2240655 7.2240655 5.9681932 5.9681932 5.9681932 5.9681932 5.9681932 5.9681932 5.9681932 5.2329144 5.2329144 5.2329144 5.2329144 5.2329144 5.2329144 5.2329144 7.9953869 7.9953869 7.9953869 7.9953869 7.9953869 7.9953869 7.9953869 6.3675101 6.3675101 6.3675101 6.3675101 6.3675101 6.3675101 6.3675101 5.9784504 5.9784504 5.9784504 5.9784504 5.9784504 5.9784504 5.9784504 6.3044704 6.3044704 6.3044704 6.3044704 6.3044704 6.3044704 6.3044704 8.4314837 8.4314837 8.4314837 8.4314837 8.4314837 8.4314837 8.4314837 0.7954012 0.7954012 0.7954012 0.7954012 0.7954012 0.7954012 0.7954012 0.8334545 0.8334545 0.8334545 0.8334545 0.8334545 0.8334545 0.8334545 0.8332405 0.8332405 0.8332405 0.8332405 0.8332405 0.8332405 0.8332405 0.8380634 0.8380634 0.8380634 0.8380634 0.8380634 0.8380634 0.8380634 0.8043185 0.8043185 0.8043185 0.8043185 0.8043185 0.8043185 0.8043185 0.8437277 0.8437277 0.8437277 0.8437277 0.8437277 0.8437277 0.8437277 0.6688252 0.6688252 0.6688252 0.6688252 0.6688252 0.6688252 0.6688252 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1639.82 TCPU 1629.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1649.96 TCPU 1640.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1650.56 TCPU 1640.67 NUMERICALLY INTEGRATED DENSITY 1049.9952166845 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1653.03 TCPU 1643.13 CYC 100 ETOT(AU) -7.047447028289E+03 DETOT -1.08E-03 tst 4.90E-09 PX 2.67E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1655.70 TCPU 1645.76 DIIS TEST: 0.49049E+01 AT SCF CYCLE 100 - DIIS ACTIVE - HISTORY: 100 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1657.27 TCPU 1647.33 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7448599E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5541607E-01 AU DIRECT ENERGY BAND GAP: 0.5189 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1657.40 TCPU 1647.46 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0853629 8.0853629 8.0853629 8.0853629 8.0853629 8.0853629 8.0853629 6.3575873 6.3575873 6.3575873 6.3575873 6.3575873 6.3575873 6.3575873 5.7138135 5.7138135 5.7138135 5.7138135 5.7138135 5.7138135 5.7138135 8.3108280 8.3108280 8.3108280 8.3108280 8.3108280 8.3108280 8.3108280 0.7820314 0.7820314 0.7820314 0.7820314 0.7820314 0.7820314 0.7820314 0.8695458 0.8695458 0.8695458 0.8695458 0.8695458 0.8695458 0.8695458 0.8687666 0.8687666 0.8687666 0.8687666 0.8687666 0.8687666 0.8687666 5.5947704 5.5947704 5.5947704 5.5947704 5.5947704 5.5947704 5.5947704 8.2934465 8.2934465 8.2934465 8.2934465 8.2934465 8.2934465 8.2934465 7.2180743 7.2180743 7.2180743 7.2180743 7.2180743 7.2180743 7.2180743 6.0932739 6.0932739 6.0932739 6.0932739 6.0932739 6.0932739 6.0932739 6.0107304 6.0107304 6.0107304 6.0107304 6.0107304 6.0107304 6.0107304 6.3293703 6.3293703 6.3293703 6.3293703 6.3293703 6.3293703 6.3293703 6.2524687 6.2524687 6.2524687 6.2524687 6.2524687 6.2524687 6.2524687 8.3800214 8.3800214 8.3800214 8.3800214 8.3800214 8.3800214 8.3800214 0.8170814 0.8170814 0.8170814 0.8170814 0.8170814 0.8170814 0.8170814 0.7656855 0.7656855 0.7656855 0.7656855 0.7656855 0.7656855 0.7656855 0.8473956 0.8473956 0.8473956 0.8473956 0.8473956 0.8473956 0.8473956 0.8389999 0.8389999 0.8389999 0.8389999 0.8389999 0.8389999 0.8389999 0.8897647 0.8897647 0.8897647 0.8897647 0.8897647 0.8897647 0.8897647 0.8408629 0.8408629 0.8408629 0.8408629 0.8408629 0.8408629 0.8408629 0.7205875 0.7205875 0.7205875 0.7205875 0.7205875 0.7205875 0.7205875 7.2240151 7.2240151 7.2240151 7.2240151 7.2240151 7.2240151 7.2240151 5.9682449 5.9682449 5.9682449 5.9682449 5.9682449 5.9682449 5.9682449 5.2327201 5.2327201 5.2327201 5.2327201 5.2327201 5.2327201 5.2327201 7.9954733 7.9954733 7.9954733 7.9954733 7.9954733 7.9954733 7.9954733 6.3674622 6.3674622 6.3674622 6.3674622 6.3674622 6.3674622 6.3674622 5.9784122 5.9784122 5.9784122 5.9784122 5.9784122 5.9784122 5.9784122 6.3045752 6.3045752 6.3045752 6.3045752 6.3045752 6.3045752 6.3045752 8.4314423 8.4314423 8.4314423 8.4314423 8.4314423 8.4314423 8.4314423 0.7953635 0.7953635 0.7953635 0.7953635 0.7953635 0.7953635 0.7953635 0.8335119 0.8335119 0.8335119 0.8335119 0.8335119 0.8335119 0.8335119 0.8332295 0.8332295 0.8332295 0.8332295 0.8332295 0.8332295 0.8332295 0.8381329 0.8381329 0.8381329 0.8381329 0.8381329 0.8381329 0.8381329 0.8043346 0.8043346 0.8043346 0.8043346 0.8043346 0.8043346 0.8043346 0.8437919 0.8437919 0.8437919 0.8437919 0.8437919 0.8437919 0.8437919 0.6688216 0.6688216 0.6688216 0.6688216 0.6688216 0.6688216 0.6688216 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1657.42 TCPU 1647.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1667.56 TCPU 1657.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1668.16 TCPU 1658.18 NUMERICALLY INTEGRATED DENSITY 1049.9952174348 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1670.65 TCPU 1660.66 CYC 101 ETOT(AU) -7.047446106162E+03 DETOT 9.22E-04 tst 2.82E-08 PX 6.37E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1673.38 TCPU 1663.39 DIIS TEST: 0.49069E+01 AT SCF CYCLE 101 - DIIS ACTIVE - HISTORY: 101 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1674.76 TCPU 1664.76 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7452373E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7452373E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5533217E-01 AU INDIRECT ENERGY BAND GAP: 0.5222 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1674.90 TCPU 1664.90 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0859280 8.0859280 8.0859280 8.0859280 8.0859280 8.0859280 8.0859280 6.3578557 6.3578557 6.3578557 6.3578557 6.3578557 6.3578557 6.3578557 5.7133803 5.7133803 5.7133803 5.7133803 5.7133803 5.7133803 5.7133803 8.3107854 8.3107854 8.3107854 8.3107854 8.3107854 8.3107854 8.3107854 0.7819378 0.7819378 0.7819378 0.7819378 0.7819378 0.7819378 0.7819378 0.8694113 0.8694113 0.8694113 0.8694113 0.8694113 0.8694113 0.8694113 0.8687280 0.8687280 0.8687280 0.8687280 0.8687280 0.8687280 0.8687280 5.5946599 5.5946599 5.5946599 5.5946599 5.5946599 5.5946599 5.5946599 8.2934285 8.2934285 8.2934285 8.2934285 8.2934285 8.2934285 8.2934285 7.2180743 7.2180743 7.2180743 7.2180743 7.2180743 7.2180743 7.2180743 6.0932152 6.0932152 6.0932152 6.0932152 6.0932152 6.0932152 6.0932152 6.0108202 6.0108202 6.0108202 6.0108202 6.0108202 6.0108202 6.0108202 6.3293164 6.3293164 6.3293164 6.3293164 6.3293164 6.3293164 6.3293164 6.2524715 6.2524715 6.2524715 6.2524715 6.2524715 6.2524715 6.2524715 8.3800049 8.3800049 8.3800049 8.3800049 8.3800049 8.3800049 8.3800049 0.8170672 0.8170672 0.8170672 0.8170672 0.8170672 0.8170672 0.8170672 0.7656686 0.7656686 0.7656686 0.7656686 0.7656686 0.7656686 0.7656686 0.8474792 0.8474792 0.8474792 0.8474792 0.8474792 0.8474792 0.8474792 0.8389802 0.8389802 0.8389802 0.8389802 0.8389802 0.8389802 0.8389802 0.8897883 0.8897883 0.8897883 0.8897883 0.8897883 0.8897883 0.8897883 0.8409445 0.8409445 0.8409445 0.8409445 0.8409445 0.8409445 0.8409445 0.7205966 0.7205966 0.7205966 0.7205966 0.7205966 0.7205966 0.7205966 7.2240874 7.2240874 7.2240874 7.2240874 7.2240874 7.2240874 7.2240874 5.9682647 5.9682647 5.9682647 5.9682647 5.9682647 5.9682647 5.9682647 5.2325650 5.2325650 5.2325650 5.2325650 5.2325650 5.2325650 5.2325650 7.9954197 7.9954197 7.9954197 7.9954197 7.9954197 7.9954197 7.9954197 6.3674545 6.3674545 6.3674545 6.3674545 6.3674545 6.3674545 6.3674545 5.9784087 5.9784087 5.9784087 5.9784087 5.9784087 5.9784087 5.9784087 6.3045959 6.3045959 6.3045959 6.3045959 6.3045959 6.3045959 6.3045959 8.4314553 8.4314553 8.4314553 8.4314553 8.4314553 8.4314553 8.4314553 0.7953048 0.7953048 0.7953048 0.7953048 0.7953048 0.7953048 0.7953048 0.8334927 0.8334927 0.8334927 0.8334927 0.8334927 0.8334927 0.8334927 0.8332606 0.8332606 0.8332606 0.8332606 0.8332606 0.8332606 0.8332606 0.8381890 0.8381890 0.8381890 0.8381890 0.8381890 0.8381890 0.8381890 0.8043436 0.8043436 0.8043436 0.8043436 0.8043436 0.8043436 0.8043436 0.8438073 0.8438073 0.8438073 0.8438073 0.8438073 0.8438073 0.8438073 0.6688090 0.6688090 0.6688090 0.6688090 0.6688090 0.6688090 0.6688090 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1674.92 TCPU 1664.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1685.07 TCPU 1675.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1685.67 TCPU 1675.64 NUMERICALLY INTEGRATED DENSITY 1049.9952181825 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1688.20 TCPU 1678.16 CYC 102 ETOT(AU) -7.047444955474E+03 DETOT 1.15E-03 tst 1.26E-08 PX 4.86E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1690.98 TCPU 1680.93 DIIS TEST: 0.49098E+01 AT SCF CYCLE 102 - DIIS ACTIVE - HISTORY: 102 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1692.35 TCPU 1682.29 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7451112E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7451112E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5532644E-01 AU INDIRECT ENERGY BAND GAP: 0.5220 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5532644E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1692.48 TCPU 1682.43 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0859309 8.0859309 8.0859309 8.0859309 8.0859309 8.0859309 8.0859309 6.3578550 6.3578550 6.3578550 6.3578550 6.3578550 6.3578550 6.3578550 5.7132863 5.7132863 5.7132863 5.7132863 5.7132863 5.7132863 5.7132863 8.3108300 8.3108300 8.3108300 8.3108300 8.3108300 8.3108300 8.3108300 0.7819198 0.7819198 0.7819198 0.7819198 0.7819198 0.7819198 0.7819198 0.8694139 0.8694139 0.8694139 0.8694139 0.8694139 0.8694139 0.8694139 0.8687565 0.8687565 0.8687565 0.8687565 0.8687565 0.8687565 0.8687565 5.5946691 5.5946691 5.5946691 5.5946691 5.5946691 5.5946691 5.5946691 8.2934104 8.2934104 8.2934104 8.2934104 8.2934104 8.2934104 8.2934104 7.2181197 7.2181197 7.2181197 7.2181197 7.2181197 7.2181197 7.2181197 6.0932748 6.0932748 6.0932748 6.0932748 6.0932748 6.0932748 6.0932748 6.0108708 6.0108708 6.0108708 6.0108708 6.0108708 6.0108708 6.0108708 6.3292897 6.3292897 6.3292897 6.3292897 6.3292897 6.3292897 6.3292897 6.2524609 6.2524609 6.2524609 6.2524609 6.2524609 6.2524609 6.2524609 8.3799964 8.3799964 8.3799964 8.3799964 8.3799964 8.3799964 8.3799964 0.8170665 0.8170665 0.8170665 0.8170665 0.8170665 0.8170665 0.8170665 0.7656805 0.7656805 0.7656805 0.7656805 0.7656805 0.7656805 0.7656805 0.8475089 0.8475089 0.8475089 0.8475089 0.8475089 0.8475089 0.8475089 0.8389518 0.8389518 0.8389518 0.8389518 0.8389518 0.8389518 0.8389518 0.8897482 0.8897482 0.8897482 0.8897482 0.8897482 0.8897482 0.8897482 0.8409730 0.8409730 0.8409730 0.8409730 0.8409730 0.8409730 0.8409730 0.7205902 0.7205902 0.7205902 0.7205902 0.7205902 0.7205902 0.7205902 7.2241060 7.2241060 7.2241060 7.2241060 7.2241060 7.2241060 7.2241060 5.9682775 5.9682775 5.9682775 5.9682775 5.9682775 5.9682775 5.9682775 5.2325128 5.2325128 5.2325128 5.2325128 5.2325128 5.2325128 5.2325128 7.9953708 7.9953708 7.9953708 7.9953708 7.9953708 7.9953708 7.9953708 6.3674718 6.3674718 6.3674718 6.3674718 6.3674718 6.3674718 6.3674718 5.9784634 5.9784634 5.9784634 5.9784634 5.9784634 5.9784634 5.9784634 6.3045782 6.3045782 6.3045782 6.3045782 6.3045782 6.3045782 6.3045782 8.4314617 8.4314617 8.4314617 8.4314617 8.4314617 8.4314617 8.4314617 0.7952947 0.7952947 0.7952947 0.7952947 0.7952947 0.7952947 0.7952947 0.8334718 0.8334718 0.8334718 0.8334718 0.8334718 0.8334718 0.8334718 0.8332679 0.8332679 0.8332679 0.8332679 0.8332679 0.8332679 0.8332679 0.8381740 0.8381740 0.8381740 0.8381740 0.8381740 0.8381740 0.8381740 0.8043394 0.8043394 0.8043394 0.8043394 0.8043394 0.8043394 0.8043394 0.8438081 0.8438081 0.8438081 0.8438081 0.8438081 0.8438081 0.8438081 0.6687988 0.6687988 0.6687988 0.6687988 0.6687988 0.6687988 0.6687988 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1692.50 TCPU 1682.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1702.65 TCPU 1692.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1703.25 TCPU 1693.16 NUMERICALLY INTEGRATED DENSITY 1049.9952184047 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1705.68 TCPU 1695.58 CYC 103 ETOT(AU) -7.047444770691E+03 DETOT 1.85E-04 tst 4.21E-10 PX 8.40E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1708.14 TCPU 1698.02 DIIS TEST: 0.49101E+01 AT SCF CYCLE 103 - DIIS ACTIVE - HISTORY: 103 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1709.58 TCPU 1699.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7420063E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7420063E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5576267E-01 AU INDIRECT ENERGY BAND GAP: 0.5017 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5576267E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1709.72 TCPU 1699.59 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0847550 8.0847550 8.0847550 8.0847550 8.0847550 8.0847550 8.0847550 6.3582641 6.3582641 6.3582641 6.3582641 6.3582641 6.3582641 6.3582641 5.7128029 5.7128029 5.7128029 5.7128029 5.7128029 5.7128029 5.7128029 8.3105986 8.3105986 8.3105986 8.3105986 8.3105986 8.3105986 8.3105986 0.7821480 0.7821480 0.7821480 0.7821480 0.7821480 0.7821480 0.7821480 0.8696357 0.8696357 0.8696357 0.8696357 0.8696357 0.8696357 0.8696357 0.8687106 0.8687106 0.8687106 0.8687106 0.8687106 0.8687106 0.8687106 5.5946638 5.5946638 5.5946638 5.5946638 5.5946638 5.5946638 5.5946638 8.2932837 8.2932837 8.2932837 8.2932837 8.2932837 8.2932837 8.2932837 7.2181170 7.2181170 7.2181170 7.2181170 7.2181170 7.2181170 7.2181170 6.0930961 6.0930961 6.0930961 6.0930961 6.0930961 6.0930961 6.0930961 6.0107693 6.0107693 6.0107693 6.0107693 6.0107693 6.0107693 6.0107693 6.3291670 6.3291670 6.3291670 6.3291670 6.3291670 6.3291670 6.3291670 6.2523648 6.2523648 6.2523648 6.2523648 6.2523648 6.2523648 6.2523648 8.3800283 8.3800283 8.3800283 8.3800283 8.3800283 8.3800283 8.3800283 0.8170772 0.8170772 0.8170772 0.8170772 0.8170772 0.8170772 0.8170772 0.7658062 0.7658062 0.7658062 0.7658062 0.7658062 0.7658062 0.7658062 0.8475259 0.8475259 0.8475259 0.8475259 0.8475259 0.8475259 0.8475259 0.8390256 0.8390256 0.8390256 0.8390256 0.8390256 0.8390256 0.8390256 0.8898355 0.8898355 0.8898355 0.8898355 0.8898355 0.8898355 0.8898355 0.8407934 0.8407934 0.8407934 0.8407934 0.8407934 0.8407934 0.8407934 0.7206074 0.7206074 0.7206074 0.7206074 0.7206074 0.7206074 0.7206074 7.2237070 7.2237070 7.2237070 7.2237070 7.2237070 7.2237070 7.2237070 5.9688253 5.9688253 5.9688253 5.9688253 5.9688253 5.9688253 5.9688253 5.2339447 5.2339447 5.2339447 5.2339447 5.2339447 5.2339447 5.2339447 7.9958230 7.9958230 7.9958230 7.9958230 7.9958230 7.9958230 7.9958230 6.3673047 6.3673047 6.3673047 6.3673047 6.3673047 6.3673047 6.3673047 5.9784628 5.9784628 5.9784628 5.9784628 5.9784628 5.9784628 5.9784628 6.3046841 6.3046841 6.3046841 6.3046841 6.3046841 6.3046841 6.3046841 8.4313841 8.4313841 8.4313841 8.4313841 8.4313841 8.4313841 8.4313841 0.7950612 0.7950612 0.7950612 0.7950612 0.7950612 0.7950612 0.7950612 0.8335335 0.8335335 0.8335335 0.8335335 0.8335335 0.8335335 0.8335335 0.8332175 0.8332175 0.8332175 0.8332175 0.8332175 0.8332175 0.8332175 0.8381639 0.8381639 0.8381639 0.8381639 0.8381639 0.8381639 0.8381639 0.8042376 0.8042376 0.8042376 0.8042376 0.8042376 0.8042376 0.8042376 0.8437659 0.8437659 0.8437659 0.8437659 0.8437659 0.8437659 0.8437659 0.6688085 0.6688085 0.6688085 0.6688085 0.6688085 0.6688085 0.6688085 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1709.74 TCPU 1699.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1719.89 TCPU 1709.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1720.48 TCPU 1710.32 NUMERICALLY INTEGRATED DENSITY 1049.9952155653 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1722.95 TCPU 1712.78 CYC 104 ETOT(AU) -7.047453789079E+03 DETOT -9.02E-03 tst 1.08E-07 PX 5.76E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1725.60 TCPU 1715.41 DIIS TEST: 0.48853E+01 AT SCF CYCLE 104 - DIIS ACTIVE - HISTORY: 104 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1726.85 TCPU 1716.66 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7411686E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7411686E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5592681E-01 AU INDIRECT ENERGY BAND GAP: 0.4950 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1726.99 TCPU 1716.80 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0841246 8.0841246 8.0841246 8.0841246 8.0841246 8.0841246 8.0841246 6.3565144 6.3565144 6.3565144 6.3565144 6.3565144 6.3565144 6.3565144 5.7142722 5.7142722 5.7142722 5.7142722 5.7142722 5.7142722 5.7142722 8.3106270 8.3106270 8.3106270 8.3106270 8.3106270 8.3106270 8.3106270 0.7823995 0.7823995 0.7823995 0.7823995 0.7823995 0.7823995 0.7823995 0.8695571 0.8695571 0.8695571 0.8695571 0.8695571 0.8695571 0.8695571 0.8687838 0.8687838 0.8687838 0.8687838 0.8687838 0.8687838 0.8687838 5.5941074 5.5941074 5.5941074 5.5941074 5.5941074 5.5941074 5.5941074 8.2931732 8.2931732 8.2931732 8.2931732 8.2931732 8.2931732 8.2931732 7.2185074 7.2185074 7.2185074 7.2185074 7.2185074 7.2185074 7.2185074 6.0934156 6.0934156 6.0934156 6.0934156 6.0934156 6.0934156 6.0934156 6.0108398 6.0108398 6.0108398 6.0108398 6.0108398 6.0108398 6.0108398 6.3290802 6.3290802 6.3290802 6.3290802 6.3290802 6.3290802 6.3290802 6.2521230 6.2521230 6.2521230 6.2521230 6.2521230 6.2521230 6.2521230 8.3798134 8.3798134 8.3798134 8.3798134 8.3798134 8.3798134 8.3798134 0.8170937 0.8170937 0.8170937 0.8170937 0.8170937 0.8170937 0.8170937 0.7660385 0.7660385 0.7660385 0.7660385 0.7660385 0.7660385 0.7660385 0.8475917 0.8475917 0.8475917 0.8475917 0.8475917 0.8475917 0.8475917 0.8389361 0.8389361 0.8389361 0.8389361 0.8389361 0.8389361 0.8389361 0.8896168 0.8896168 0.8896168 0.8896168 0.8896168 0.8896168 0.8896168 0.8408705 0.8408705 0.8408705 0.8408705 0.8408705 0.8408705 0.8408705 0.7206672 0.7206672 0.7206672 0.7206672 0.7206672 0.7206672 0.7206672 7.2242902 7.2242902 7.2242902 7.2242902 7.2242902 7.2242902 7.2242902 5.9688843 5.9688843 5.9688843 5.9688843 5.9688843 5.9688843 5.9688843 5.2340584 5.2340584 5.2340584 5.2340584 5.2340584 5.2340584 5.2340584 7.9960696 7.9960696 7.9960696 7.9960696 7.9960696 7.9960696 7.9960696 6.3671673 6.3671673 6.3671673 6.3671673 6.3671673 6.3671673 6.3671673 5.9780861 5.9780861 5.9780861 5.9780861 5.9780861 5.9780861 5.9780861 6.3048458 6.3048458 6.3048458 6.3048458 6.3048458 6.3048458 6.3048458 8.4313553 8.4313553 8.4313553 8.4313553 8.4313553 8.4313553 8.4313553 0.7953050 0.7953050 0.7953050 0.7953050 0.7953050 0.7953050 0.7953050 0.8336652 0.8336652 0.8336652 0.8336652 0.8336652 0.8336652 0.8336652 0.8331667 0.8331667 0.8331667 0.8331667 0.8331667 0.8331667 0.8331667 0.8380746 0.8380746 0.8380746 0.8380746 0.8380746 0.8380746 0.8380746 0.8042570 0.8042570 0.8042570 0.8042570 0.8042570 0.8042570 0.8042570 0.8438108 0.8438108 0.8438108 0.8438108 0.8438108 0.8438108 0.8438108 0.6688105 0.6688105 0.6688105 0.6688105 0.6688105 0.6688105 0.6688105 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1727.01 TCPU 1716.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1737.16 TCPU 1726.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1737.75 TCPU 1727.52 NUMERICALLY INTEGRATED DENSITY 1049.9952117182 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1740.26 TCPU 1730.02 CYC 105 ETOT(AU) -7.047456159453E+03 DETOT -2.37E-03 tst 1.08E-07 PX 1.19E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1742.96 TCPU 1732.72 DIIS TEST: 0.48811E+01 AT SCF CYCLE 105 - DIIS ACTIVE - HISTORY: 105 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1744.50 TCPU 1734.25 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7421909E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5580866E-01 AU INDIRECT ENERGY BAND GAP: 0.5010 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5580866E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1744.64 TCPU 1734.38 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0844048 8.0844048 8.0844048 8.0844048 8.0844048 8.0844048 8.0844048 6.3563090 6.3563090 6.3563090 6.3563090 6.3563090 6.3563090 6.3563090 5.7142086 5.7142086 5.7142086 5.7142086 5.7142086 5.7142086 5.7142086 8.3108838 8.3108838 8.3108838 8.3108838 8.3108838 8.3108838 8.3108838 0.7823804 0.7823804 0.7823804 0.7823804 0.7823804 0.7823804 0.7823804 0.8693796 0.8693796 0.8693796 0.8693796 0.8693796 0.8693796 0.8693796 0.8687314 0.8687314 0.8687314 0.8687314 0.8687314 0.8687314 0.8687314 5.5946565 5.5946565 5.5946565 5.5946565 5.5946565 5.5946565 5.5946565 8.2933133 8.2933133 8.2933133 8.2933133 8.2933133 8.2933133 8.2933133 7.2185368 7.2185368 7.2185368 7.2185368 7.2185368 7.2185368 7.2185368 6.0935377 6.0935377 6.0935377 6.0935377 6.0935377 6.0935377 6.0935377 6.0107367 6.0107367 6.0107367 6.0107367 6.0107367 6.0107367 6.0107367 6.3290793 6.3290793 6.3290793 6.3290793 6.3290793 6.3290793 6.3290793 6.2522483 6.2522483 6.2522483 6.2522483 6.2522483 6.2522483 6.2522483 8.3797477 8.3797477 8.3797477 8.3797477 8.3797477 8.3797477 8.3797477 0.8170640 0.8170640 0.8170640 0.8170640 0.8170640 0.8170640 0.8170640 0.7661176 0.7661176 0.7661176 0.7661176 0.7661176 0.7661176 0.7661176 0.8475958 0.8475958 0.8475958 0.8475958 0.8475958 0.8475958 0.8475958 0.8388570 0.8388570 0.8388570 0.8388570 0.8388570 0.8388570 0.8388570 0.8896274 0.8896274 0.8896274 0.8896274 0.8896274 0.8896274 0.8896274 0.8408955 0.8408955 0.8408955 0.8408955 0.8408955 0.8408955 0.8408955 0.7207060 0.7207060 0.7207060 0.7207060 0.7207060 0.7207060 0.7207060 7.2242168 7.2242168 7.2242168 7.2242168 7.2242168 7.2242168 7.2242168 5.9685953 5.9685953 5.9685953 5.9685953 5.9685953 5.9685953 5.9685953 5.2336237 5.2336237 5.2336237 5.2336237 5.2336237 5.2336237 5.2336237 7.9960040 7.9960040 7.9960040 7.9960040 7.9960040 7.9960040 7.9960040 6.3672513 6.3672513 6.3672513 6.3672513 6.3672513 6.3672513 6.3672513 5.9780770 5.9780770 5.9780770 5.9780770 5.9780770 5.9780770 5.9780770 6.3047521 6.3047521 6.3047521 6.3047521 6.3047521 6.3047521 6.3047521 8.4313279 8.4313279 8.4313279 8.4313279 8.4313279 8.4313279 8.4313279 0.7954530 0.7954530 0.7954530 0.7954530 0.7954530 0.7954530 0.7954530 0.8336248 0.8336248 0.8336248 0.8336248 0.8336248 0.8336248 0.8336248 0.8331645 0.8331645 0.8331645 0.8331645 0.8331645 0.8331645 0.8331645 0.8379993 0.8379993 0.8379993 0.8379993 0.8379993 0.8379993 0.8379993 0.8042762 0.8042762 0.8042762 0.8042762 0.8042762 0.8042762 0.8042762 0.8438063 0.8438063 0.8438063 0.8438063 0.8438063 0.8438063 0.8438063 0.6688107 0.6688107 0.6688107 0.6688107 0.6688107 0.6688107 0.6688107 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1744.66 TCPU 1734.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1754.81 TCPU 1744.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1755.41 TCPU 1745.12 NUMERICALLY INTEGRATED DENSITY 1049.9952128525 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1757.89 TCPU 1747.59 CYC 106 ETOT(AU) -7.047453850672E+03 DETOT 2.31E-03 tst 9.04E-09 PX 2.55E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1760.56 TCPU 1750.23 DIIS TEST: 0.48869E+01 AT SCF CYCLE 106 - DIIS ACTIVE - HISTORY: 106 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1761.80 TCPU 1751.47 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7450362E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5551830E-01 AU DIRECT ENERGY BAND GAP: 0.5166 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1761.95 TCPU 1751.62 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0858058 8.0858058 8.0858058 8.0858058 8.0858058 8.0858058 8.0858058 6.3558486 6.3558486 6.3558486 6.3558486 6.3558486 6.3558486 6.3558486 5.7145281 5.7145281 5.7145281 5.7145281 5.7145281 5.7145281 5.7145281 8.3114823 8.3114823 8.3114823 8.3114823 8.3114823 8.3114823 8.3114823 0.7819584 0.7819584 0.7819584 0.7819584 0.7819584 0.7819584 0.7819584 0.8690509 0.8690509 0.8690509 0.8690509 0.8690509 0.8690509 0.8690509 0.8685514 0.8685514 0.8685514 0.8685514 0.8685514 0.8685514 0.8685514 5.5940575 5.5940575 5.5940575 5.5940575 5.5940575 5.5940575 5.5940575 8.2938667 8.2938667 8.2938667 8.2938667 8.2938667 8.2938667 8.2938667 7.2184664 7.2184664 7.2184664 7.2184664 7.2184664 7.2184664 7.2184664 6.0936235 6.0936235 6.0936235 6.0936235 6.0936235 6.0936235 6.0936235 6.0106525 6.0106525 6.0106525 6.0106525 6.0106525 6.0106525 6.0106525 6.3292997 6.3292997 6.3292997 6.3292997 6.3292997 6.3292997 6.3292997 6.2521524 6.2521524 6.2521524 6.2521524 6.2521524 6.2521524 6.2521524 8.3795593 8.3795593 8.3795593 8.3795593 8.3795593 8.3795593 8.3795593 0.8168868 0.8168868 0.8168868 0.8168868 0.8168868 0.8168868 0.8168868 0.7661694 0.7661694 0.7661694 0.7661694 0.7661694 0.7661694 0.7661694 0.8475638 0.8475638 0.8475638 0.8475638 0.8475638 0.8475638 0.8475638 0.8387768 0.8387768 0.8387768 0.8387768 0.8387768 0.8387768 0.8387768 0.8897567 0.8897567 0.8897567 0.8897567 0.8897567 0.8897567 0.8897567 0.8410237 0.8410237 0.8410237 0.8410237 0.8410237 0.8410237 0.8410237 0.7207498 0.7207498 0.7207498 0.7207498 0.7207498 0.7207498 0.7207498 7.2250044 7.2250044 7.2250044 7.2250044 7.2250044 7.2250044 7.2250044 5.9678547 5.9678547 5.9678547 5.9678547 5.9678547 5.9678547 5.9678547 5.2328319 5.2328319 5.2328319 5.2328319 5.2328319 5.2328319 5.2328319 7.9954714 7.9954714 7.9954714 7.9954714 7.9954714 7.9954714 7.9954714 6.3675862 6.3675862 6.3675862 6.3675862 6.3675862 6.3675862 6.3675862 5.9775915 5.9775915 5.9775915 5.9775915 5.9775915 5.9775915 5.9775915 6.3050994 6.3050994 6.3050994 6.3050994 6.3050994 6.3050994 6.3050994 8.4314403 8.4314403 8.4314403 8.4314403 8.4314403 8.4314403 8.4314403 0.7958089 0.7958089 0.7958089 0.7958089 0.7958089 0.7958089 0.7958089 0.8335849 0.8335849 0.8335849 0.8335849 0.8335849 0.8335849 0.8335849 0.8331597 0.8331597 0.8331597 0.8331597 0.8331597 0.8331597 0.8331597 0.8379333 0.8379333 0.8379333 0.8379333 0.8379333 0.8379333 0.8379333 0.8042447 0.8042447 0.8042447 0.8042447 0.8042447 0.8042447 0.8042447 0.8437456 0.8437456 0.8437456 0.8437456 0.8437456 0.8437456 0.8437456 0.6688128 0.6688128 0.6688128 0.6688128 0.6688128 0.6688128 0.6688128 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1761.97 TCPU 1751.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1772.11 TCPU 1761.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1772.72 TCPU 1762.35 NUMERICALLY INTEGRATED DENSITY 1049.9952156408 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1775.22 TCPU 1764.85 CYC 107 ETOT(AU) -7.047447710435E+03 DETOT 6.14E-03 tst 5.16E-08 PX 6.45E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1777.48 TCPU 1767.10 DIIS TEST: 0.49024E+01 AT SCF CYCLE 107 - DIIS ACTIVE - HISTORY: 107 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1778.99 TCPU 1768.61 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7451782E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5555938E-01 AU DIRECT ENERGY BAND GAP: 0.5159 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1779.13 TCPU 1768.74 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0867067 8.0867067 8.0867067 8.0867067 8.0867067 8.0867067 8.0867067 6.3562793 6.3562793 6.3562793 6.3562793 6.3562793 6.3562793 6.3562793 5.7135697 5.7135697 5.7135697 5.7135697 5.7135697 5.7135697 5.7135697 8.3117179 8.3117179 8.3117179 8.3117179 8.3117179 8.3117179 8.3117179 0.7815359 0.7815359 0.7815359 0.7815359 0.7815359 0.7815359 0.7815359 0.8689756 0.8689756 0.8689756 0.8689756 0.8689756 0.8689756 0.8689756 0.8685192 0.8685192 0.8685192 0.8685192 0.8685192 0.8685192 0.8685192 5.5941685 5.5941685 5.5941685 5.5941685 5.5941685 5.5941685 5.5941685 8.2941580 8.2941580 8.2941580 8.2941580 8.2941580 8.2941580 8.2941580 7.2185921 7.2185921 7.2185921 7.2185921 7.2185921 7.2185921 7.2185921 6.0937690 6.0937690 6.0937690 6.0937690 6.0937690 6.0937690 6.0937690 6.0107810 6.0107810 6.0107810 6.0107810 6.0107810 6.0107810 6.0107810 6.3291269 6.3291269 6.3291269 6.3291269 6.3291269 6.3291269 6.3291269 6.2522148 6.2522148 6.2522148 6.2522148 6.2522148 6.2522148 6.2522148 8.3794773 8.3794773 8.3794773 8.3794773 8.3794773 8.3794773 8.3794773 0.8166899 0.8166899 0.8166899 0.8166899 0.8166899 0.8166899 0.8166899 0.7661678 0.7661678 0.7661678 0.7661678 0.7661678 0.7661678 0.7661678 0.8476479 0.8476479 0.8476479 0.8476479 0.8476479 0.8476479 0.8476479 0.8386685 0.8386685 0.8386685 0.8386685 0.8386685 0.8386685 0.8386685 0.8898403 0.8898403 0.8898403 0.8898403 0.8898403 0.8898403 0.8898403 0.8410012 0.8410012 0.8410012 0.8410012 0.8410012 0.8410012 0.8410012 0.7207505 0.7207505 0.7207505 0.7207505 0.7207505 0.7207505 0.7207505 7.2246341 7.2246341 7.2246341 7.2246341 7.2246341 7.2246341 7.2246341 5.9679979 5.9679979 5.9679979 5.9679979 5.9679979 5.9679979 5.9679979 5.2326902 5.2326902 5.2326902 5.2326902 5.2326902 5.2326902 5.2326902 7.9954090 7.9954090 7.9954090 7.9954090 7.9954090 7.9954090 7.9954090 6.3675129 6.3675129 6.3675129 6.3675129 6.3675129 6.3675129 6.3675129 5.9778247 5.9778247 5.9778247 5.9778247 5.9778247 5.9778247 5.9778247 6.3048837 6.3048837 6.3048837 6.3048837 6.3048837 6.3048837 6.3048837 8.4314195 8.4314195 8.4314195 8.4314195 8.4314195 8.4314195 8.4314195 0.7958379 0.7958379 0.7958379 0.7958379 0.7958379 0.7958379 0.7958379 0.8335573 0.8335573 0.8335573 0.8335573 0.8335573 0.8335573 0.8335573 0.8332695 0.8332695 0.8332695 0.8332695 0.8332695 0.8332695 0.8332695 0.8378222 0.8378222 0.8378222 0.8378222 0.8378222 0.8378222 0.8378222 0.8042191 0.8042191 0.8042191 0.8042191 0.8042191 0.8042191 0.8042191 0.8437655 0.8437655 0.8437655 0.8437655 0.8437655 0.8437655 0.8437655 0.6687983 0.6687983 0.6687983 0.6687983 0.6687983 0.6687983 0.6687983 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1779.15 TCPU 1768.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1789.29 TCPU 1778.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1789.89 TCPU 1779.47 NUMERICALLY INTEGRATED DENSITY 1049.9952173471 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1792.37 TCPU 1781.94 CYC 108 ETOT(AU) -7.047446546221E+03 DETOT 1.16E-03 tst 5.00E-08 PX 7.42E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1795.22 TCPU 1784.78 DIIS TEST: 0.49067E+01 AT SCF CYCLE 108 - DIIS ACTIVE - HISTORY: 108 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1796.86 TCPU 1786.41 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7450086E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5558252E-01 AU INDIRECT ENERGY BAND GAP: 0.5148 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5558252E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1797.00 TCPU 1786.55 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0864093 8.0864093 8.0864093 8.0864093 8.0864093 8.0864093 8.0864093 6.3561017 6.3561017 6.3561017 6.3561017 6.3561017 6.3561017 6.3561017 5.7138559 5.7138559 5.7138559 5.7138559 5.7138559 5.7138559 5.7138559 8.3116829 8.3116829 8.3116829 8.3116829 8.3116829 8.3116829 8.3116829 0.7816836 0.7816836 0.7816836 0.7816836 0.7816836 0.7816836 0.7816836 0.8689628 0.8689628 0.8689628 0.8689628 0.8689628 0.8689628 0.8689628 0.8685270 0.8685270 0.8685270 0.8685270 0.8685270 0.8685270 0.8685270 5.5942394 5.5942394 5.5942394 5.5942394 5.5942394 5.5942394 5.5942394 8.2941038 8.2941038 8.2941038 8.2941038 8.2941038 8.2941038 8.2941038 7.2185722 7.2185722 7.2185722 7.2185722 7.2185722 7.2185722 7.2185722 6.0937945 6.0937945 6.0937945 6.0937945 6.0937945 6.0937945 6.0937945 6.0107430 6.0107430 6.0107430 6.0107430 6.0107430 6.0107430 6.0107430 6.3290930 6.3290930 6.3290930 6.3290930 6.3290930 6.3290930 6.3290930 6.2522356 6.2522356 6.2522356 6.2522356 6.2522356 6.2522356 6.2522356 8.3794957 8.3794957 8.3794957 8.3794957 8.3794957 8.3794957 8.3794957 0.8167059 0.8167059 0.8167059 0.8167059 0.8167059 0.8167059 0.8167059 0.7661934 0.7661934 0.7661934 0.7661934 0.7661934 0.7661934 0.7661934 0.8476426 0.8476426 0.8476426 0.8476426 0.8476426 0.8476426 0.8476426 0.8386827 0.8386827 0.8386827 0.8386827 0.8386827 0.8386827 0.8386827 0.8898182 0.8898182 0.8898182 0.8898182 0.8898182 0.8898182 0.8898182 0.8409862 0.8409862 0.8409862 0.8409862 0.8409862 0.8409862 0.8409862 0.7207518 0.7207518 0.7207518 0.7207518 0.7207518 0.7207518 0.7207518 7.2245869 7.2245869 7.2245869 7.2245869 7.2245869 7.2245869 7.2245869 5.9680248 5.9680248 5.9680248 5.9680248 5.9680248 5.9680248 5.9680248 5.2327709 5.2327709 5.2327709 5.2327709 5.2327709 5.2327709 5.2327709 7.9954479 7.9954479 7.9954479 7.9954479 7.9954479 7.9954479 7.9954479 6.3674747 6.3674747 6.3674747 6.3674747 6.3674747 6.3674747 6.3674747 5.9778825 5.9778825 5.9778825 5.9778825 5.9778825 5.9778825 5.9778825 6.3048337 6.3048337 6.3048337 6.3048337 6.3048337 6.3048337 6.3048337 8.4313999 8.4313999 8.4313999 8.4313999 8.4313999 8.4313999 8.4313999 0.7958370 0.7958370 0.7958370 0.7958370 0.7958370 0.7958370 0.7958370 0.8335649 0.8335649 0.8335649 0.8335649 0.8335649 0.8335649 0.8335649 0.8332609 0.8332609 0.8332609 0.8332609 0.8332609 0.8332609 0.8332609 0.8378122 0.8378122 0.8378122 0.8378122 0.8378122 0.8378122 0.8378122 0.8042387 0.8042387 0.8042387 0.8042387 0.8042387 0.8042387 0.8042387 0.8437763 0.8437763 0.8437763 0.8437763 0.8437763 0.8437763 0.8437763 0.6688074 0.6688074 0.6688074 0.6688074 0.6688074 0.6688074 0.6688074 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1797.02 TCPU 1786.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1807.16 TCPU 1796.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1807.76 TCPU 1797.28 NUMERICALLY INTEGRATED DENSITY 1049.9952166142 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1810.27 TCPU 1799.78 CYC 109 ETOT(AU) -7.047447106484E+03 DETOT -5.60E-04 tst 2.86E-09 PX 2.29E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1812.91 TCPU 1802.41 DIIS TEST: 0.49053E+01 AT SCF CYCLE 109 - DIIS ACTIVE - HISTORY: 109 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1814.34 TCPU 1803.84 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7449195E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7449195E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5558233E-01 AU INDIRECT ENERGY BAND GAP: 0.5146 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1814.48 TCPU 1803.97 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0863547 8.0863547 8.0863547 8.0863547 8.0863547 8.0863547 8.0863547 6.3561191 6.3561191 6.3561191 6.3561191 6.3561191 6.3561191 6.3561191 5.7138338 5.7138338 5.7138338 5.7138338 5.7138338 5.7138338 5.7138338 8.3116799 8.3116799 8.3116799 8.3116799 8.3116799 8.3116799 8.3116799 0.7817012 0.7817012 0.7817012 0.7817012 0.7817012 0.7817012 0.7817012 0.8689706 0.8689706 0.8689706 0.8689706 0.8689706 0.8689706 0.8689706 0.8685335 0.8685335 0.8685335 0.8685335 0.8685335 0.8685335 0.8685335 5.5942687 5.5942687 5.5942687 5.5942687 5.5942687 5.5942687 5.5942687 8.2941046 8.2941046 8.2941046 8.2941046 8.2941046 8.2941046 8.2941046 7.2185728 7.2185728 7.2185728 7.2185728 7.2185728 7.2185728 7.2185728 6.0937723 6.0937723 6.0937723 6.0937723 6.0937723 6.0937723 6.0937723 6.0107562 6.0107562 6.0107562 6.0107562 6.0107562 6.0107562 6.0107562 6.3290962 6.3290962 6.3290962 6.3290962 6.3290962 6.3290962 6.3290962 6.2522382 6.2522382 6.2522382 6.2522382 6.2522382 6.2522382 6.2522382 8.3794916 8.3794916 8.3794916 8.3794916 8.3794916 8.3794916 8.3794916 0.8167066 0.8167066 0.8167066 0.8167066 0.8167066 0.8167066 0.8167066 0.7661965 0.7661965 0.7661965 0.7661965 0.7661965 0.7661965 0.7661965 0.8476481 0.8476481 0.8476481 0.8476481 0.8476481 0.8476481 0.8476481 0.8386776 0.8386776 0.8386776 0.8386776 0.8386776 0.8386776 0.8386776 0.8898213 0.8898213 0.8898213 0.8898213 0.8898213 0.8898213 0.8898213 0.8409858 0.8409858 0.8409858 0.8409858 0.8409858 0.8409858 0.8409858 0.7207517 0.7207517 0.7207517 0.7207517 0.7207517 0.7207517 0.7207517 7.2245768 7.2245768 7.2245768 7.2245768 7.2245768 7.2245768 7.2245768 5.9680518 5.9680518 5.9680518 5.9680518 5.9680518 5.9680518 5.9680518 5.2327505 5.2327505 5.2327505 5.2327505 5.2327505 5.2327505 5.2327505 7.9954610 7.9954610 7.9954610 7.9954610 7.9954610 7.9954610 7.9954610 6.3674795 6.3674795 6.3674795 6.3674795 6.3674795 6.3674795 6.3674795 5.9778720 5.9778720 5.9778720 5.9778720 5.9778720 5.9778720 5.9778720 6.3048102 6.3048102 6.3048102 6.3048102 6.3048102 6.3048102 6.3048102 8.4313988 8.4313988 8.4313988 8.4313988 8.4313988 8.4313988 8.4313988 0.7958409 0.7958409 0.7958409 0.7958409 0.7958409 0.7958409 0.7958409 0.8335674 0.8335674 0.8335674 0.8335674 0.8335674 0.8335674 0.8335674 0.8332634 0.8332634 0.8332634 0.8332634 0.8332634 0.8332634 0.8332634 0.8378177 0.8378177 0.8378177 0.8378177 0.8378177 0.8378177 0.8378177 0.8042413 0.8042413 0.8042413 0.8042413 0.8042413 0.8042413 0.8042413 0.8437806 0.8437806 0.8437806 0.8437806 0.8437806 0.8437806 0.8437806 0.6688074 0.6688074 0.6688074 0.6688074 0.6688074 0.6688074 0.6688074 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1814.50 TCPU 1803.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1824.65 TCPU 1814.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1825.24 TCPU 1814.70 NUMERICALLY INTEGRATED DENSITY 1049.9952164421 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1827.78 TCPU 1817.22 CYC 110 ETOT(AU) -7.047447234891E+03 DETOT -1.28E-04 tst 2.48E-11 PX 2.65E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1829.89 TCPU 1819.33 DIIS TEST: 0.49048E+01 AT SCF CYCLE 110 - DIIS ACTIVE - HISTORY: 110 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1831.62 TCPU 1821.05 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7449547E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7449547E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5557797E-01 AU INDIRECT ENERGY BAND GAP: 0.5148 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1831.75 TCPU 1821.18 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0863725 8.0863725 8.0863725 8.0863725 8.0863725 8.0863725 8.0863725 6.3561266 6.3561266 6.3561266 6.3561266 6.3561266 6.3561266 6.3561266 5.7138233 5.7138233 5.7138233 5.7138233 5.7138233 5.7138233 5.7138233 8.3116812 8.3116812 8.3116812 8.3116812 8.3116812 8.3116812 8.3116812 0.7816981 0.7816981 0.7816981 0.7816981 0.7816981 0.7816981 0.7816981 0.8689708 0.8689708 0.8689708 0.8689708 0.8689708 0.8689708 0.8689708 0.8685339 0.8685339 0.8685339 0.8685339 0.8685339 0.8685339 0.8685339 5.5942658 5.5942658 5.5942658 5.5942658 5.5942658 5.5942658 5.5942658 8.2941032 8.2941032 8.2941032 8.2941032 8.2941032 8.2941032 8.2941032 7.2185716 7.2185716 7.2185716 7.2185716 7.2185716 7.2185716 7.2185716 6.0937719 6.0937719 6.0937719 6.0937719 6.0937719 6.0937719 6.0937719 6.0107551 6.0107551 6.0107551 6.0107551 6.0107551 6.0107551 6.0107551 6.3291002 6.3291002 6.3291002 6.3291002 6.3291002 6.3291002 6.3291002 6.2522371 6.2522371 6.2522371 6.2522371 6.2522371 6.2522371 6.2522371 8.3794929 8.3794929 8.3794929 8.3794929 8.3794929 8.3794929 8.3794929 0.8167062 0.8167062 0.8167062 0.8167062 0.8167062 0.8167062 0.8167062 0.7661954 0.7661954 0.7661954 0.7661954 0.7661954 0.7661954 0.7661954 0.8476470 0.8476470 0.8476470 0.8476470 0.8476470 0.8476470 0.8476470 0.8386781 0.8386781 0.8386781 0.8386781 0.8386781 0.8386781 0.8386781 0.8898210 0.8898210 0.8898210 0.8898210 0.8898210 0.8898210 0.8898210 0.8409889 0.8409889 0.8409889 0.8409889 0.8409889 0.8409889 0.8409889 0.7207497 0.7207497 0.7207497 0.7207497 0.7207497 0.7207497 0.7207497 7.2245788 7.2245788 7.2245788 7.2245788 7.2245788 7.2245788 7.2245788 5.9680515 5.9680515 5.9680515 5.9680515 5.9680515 5.9680515 5.9680515 5.2327386 5.2327386 5.2327386 5.2327386 5.2327386 5.2327386 5.2327386 7.9954554 7.9954554 7.9954554 7.9954554 7.9954554 7.9954554 7.9954554 6.3674822 6.3674822 6.3674822 6.3674822 6.3674822 6.3674822 6.3674822 5.9778744 5.9778744 5.9778744 5.9778744 5.9778744 5.9778744 5.9778744 6.3048110 6.3048110 6.3048110 6.3048110 6.3048110 6.3048110 6.3048110 8.4313993 8.4313993 8.4313993 8.4313993 8.4313993 8.4313993 8.4313993 0.7958411 0.7958411 0.7958411 0.7958411 0.7958411 0.7958411 0.7958411 0.8335655 0.8335655 0.8335655 0.8335655 0.8335655 0.8335655 0.8335655 0.8332643 0.8332643 0.8332643 0.8332643 0.8332643 0.8332643 0.8332643 0.8378170 0.8378170 0.8378170 0.8378170 0.8378170 0.8378170 0.8378170 0.8042420 0.8042420 0.8042420 0.8042420 0.8042420 0.8042420 0.8042420 0.8437815 0.8437815 0.8437815 0.8437815 0.8437815 0.8437815 0.8437815 0.6688071 0.6688071 0.6688071 0.6688071 0.6688071 0.6688071 0.6688071 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1831.77 TCPU 1821.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1841.91 TCPU 1831.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1842.51 TCPU 1831.91 NUMERICALLY INTEGRATED DENSITY 1049.9952164891 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1845.01 TCPU 1834.39 CYC 111 ETOT(AU) -7.047447149616E+03 DETOT 8.53E-05 tst 1.00E-11 PX 9.09E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1847.74 TCPU 1837.10 DIIS TEST: 0.49050E+01 AT SCF CYCLE 111 - DIIS ACTIVE - HISTORY: 111 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1849.28 TCPU 1838.64 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7449470E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5557812E-01 AU INDIRECT ENERGY BAND GAP: 0.5147 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5557812E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1849.42 TCPU 1838.77 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0863622 8.0863622 8.0863622 8.0863622 8.0863622 8.0863622 8.0863622 6.3561203 6.3561203 6.3561203 6.3561203 6.3561203 6.3561203 6.3561203 5.7138302 5.7138302 5.7138302 5.7138302 5.7138302 5.7138302 5.7138302 8.3116847 8.3116847 8.3116847 8.3116847 8.3116847 8.3116847 8.3116847 0.7817025 0.7817025 0.7817025 0.7817025 0.7817025 0.7817025 0.7817025 0.8689716 0.8689716 0.8689716 0.8689716 0.8689716 0.8689716 0.8689716 0.8685337 0.8685337 0.8685337 0.8685337 0.8685337 0.8685337 0.8685337 5.5942658 5.5942658 5.5942658 5.5942658 5.5942658 5.5942658 5.5942658 8.2941041 8.2941041 8.2941041 8.2941041 8.2941041 8.2941041 8.2941041 7.2185741 7.2185741 7.2185741 7.2185741 7.2185741 7.2185741 7.2185741 6.0937734 6.0937734 6.0937734 6.0937734 6.0937734 6.0937734 6.0937734 6.0107542 6.0107542 6.0107542 6.0107542 6.0107542 6.0107542 6.0107542 6.3291008 6.3291008 6.3291008 6.3291008 6.3291008 6.3291008 6.3291008 6.2522362 6.2522362 6.2522362 6.2522362 6.2522362 6.2522362 6.2522362 8.3794916 8.3794916 8.3794916 8.3794916 8.3794916 8.3794916 8.3794916 0.8167061 0.8167061 0.8167061 0.8167061 0.8167061 0.8167061 0.8167061 0.7661966 0.7661966 0.7661966 0.7661966 0.7661966 0.7661966 0.7661966 0.8476469 0.8476469 0.8476469 0.8476469 0.8476469 0.8476469 0.8476469 0.8386772 0.8386772 0.8386772 0.8386772 0.8386772 0.8386772 0.8386772 0.8898212 0.8898212 0.8898212 0.8898212 0.8898212 0.8898212 0.8898212 0.8409875 0.8409875 0.8409875 0.8409875 0.8409875 0.8409875 0.8409875 0.7207499 0.7207499 0.7207499 0.7207499 0.7207499 0.7207499 0.7207499 7.2245778 7.2245778 7.2245778 7.2245778 7.2245778 7.2245778 7.2245778 5.9680479 5.9680479 5.9680479 5.9680479 5.9680479 5.9680479 5.9680479 5.2327384 5.2327384 5.2327384 5.2327384 5.2327384 5.2327384 5.2327384 7.9954563 7.9954563 7.9954563 7.9954563 7.9954563 7.9954563 7.9954563 6.3674829 6.3674829 6.3674829 6.3674829 6.3674829 6.3674829 6.3674829 5.9778741 5.9778741 5.9778741 5.9778741 5.9778741 5.9778741 5.9778741 6.3048115 6.3048115 6.3048115 6.3048115 6.3048115 6.3048115 6.3048115 8.4313990 8.4313990 8.4313990 8.4313990 8.4313990 8.4313990 8.4313990 0.7958422 0.7958422 0.7958422 0.7958422 0.7958422 0.7958422 0.7958422 0.8335660 0.8335660 0.8335660 0.8335660 0.8335660 0.8335660 0.8335660 0.8332643 0.8332643 0.8332643 0.8332643 0.8332643 0.8332643 0.8332643 0.8378173 0.8378173 0.8378173 0.8378173 0.8378173 0.8378173 0.8378173 0.8042420 0.8042420 0.8042420 0.8042420 0.8042420 0.8042420 0.8042420 0.8437821 0.8437821 0.8437821 0.8437821 0.8437821 0.8437821 0.8437821 0.6688072 0.6688072 0.6688072 0.6688072 0.6688072 0.6688072 0.6688072 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1849.44 TCPU 1838.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1859.58 TCPU 1848.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1860.18 TCPU 1849.50 NUMERICALLY INTEGRATED DENSITY 1049.9952164648 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1862.64 TCPU 1851.96 CYC 112 ETOT(AU) -7.047447162330E+03 DETOT -1.27E-05 tst 3.56E-12 PX 7.64E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1865.77 TCPU 1855.08 DIIS TEST: 0.49050E+01 AT SCF CYCLE 112 - DIIS ACTIVE - HISTORY: 112 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1867.07 TCPU 1856.38 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7449646E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5557653E-01 AU INDIRECT ENERGY BAND GAP: 0.5148 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5557653E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1867.21 TCPU 1856.51 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0863677 8.0863677 8.0863677 8.0863677 8.0863677 8.0863677 8.0863677 6.3561094 6.3561094 6.3561094 6.3561094 6.3561094 6.3561094 6.3561094 5.7138417 5.7138417 5.7138417 5.7138417 5.7138417 5.7138417 5.7138417 8.3116861 8.3116861 8.3116861 8.3116861 8.3116861 8.3116861 8.3116861 0.7817007 0.7817007 0.7817007 0.7817007 0.7817007 0.7817007 0.7817007 0.8689699 0.8689699 0.8689699 0.8689699 0.8689699 0.8689699 0.8689699 0.8685326 0.8685326 0.8685326 0.8685326 0.8685326 0.8685326 0.8685326 5.5942645 5.5942645 5.5942645 5.5942645 5.5942645 5.5942645 5.5942645 8.2941038 8.2941038 8.2941038 8.2941038 8.2941038 8.2941038 8.2941038 7.2185798 7.2185798 7.2185798 7.2185798 7.2185798 7.2185798 7.2185798 6.0937762 6.0937762 6.0937762 6.0937762 6.0937762 6.0937762 6.0937762 6.0107533 6.0107533 6.0107533 6.0107533 6.0107533 6.0107533 6.0107533 6.3291000 6.3291000 6.3291000 6.3291000 6.3291000 6.3291000 6.3291000 6.2522355 6.2522355 6.2522355 6.2522355 6.2522355 6.2522355 6.2522355 8.3794900 8.3794900 8.3794900 8.3794900 8.3794900 8.3794900 8.3794900 0.8167067 0.8167067 0.8167067 0.8167067 0.8167067 0.8167067 0.8167067 0.7661966 0.7661966 0.7661966 0.7661966 0.7661966 0.7661966 0.7661966 0.8476465 0.8476465 0.8476465 0.8476465 0.8476465 0.8476465 0.8476465 0.8386770 0.8386770 0.8386770 0.8386770 0.8386770 0.8386770 0.8386770 0.8898217 0.8898217 0.8898217 0.8898217 0.8898217 0.8898217 0.8898217 0.8409848 0.8409848 0.8409848 0.8409848 0.8409848 0.8409848 0.8409848 0.7207508 0.7207508 0.7207508 0.7207508 0.7207508 0.7207508 0.7207508 7.2245819 7.2245819 7.2245819 7.2245819 7.2245819 7.2245819 7.2245819 5.9680392 5.9680392 5.9680392 5.9680392 5.9680392 5.9680392 5.9680392 5.2327368 5.2327368 5.2327368 5.2327368 5.2327368 5.2327368 5.2327368 7.9954528 7.9954528 7.9954528 7.9954528 7.9954528 7.9954528 7.9954528 6.3674834 6.3674834 6.3674834 6.3674834 6.3674834 6.3674834 6.3674834 5.9778731 5.9778731 5.9778731 5.9778731 5.9778731 5.9778731 5.9778731 6.3048149 6.3048149 6.3048149 6.3048149 6.3048149 6.3048149 6.3048149 8.4313970 8.4313970 8.4313970 8.4313970 8.4313970 8.4313970 8.4313970 0.7958431 0.7958431 0.7958431 0.7958431 0.7958431 0.7958431 0.7958431 0.8335667 0.8335667 0.8335667 0.8335667 0.8335667 0.8335667 0.8335667 0.8332646 0.8332646 0.8332646 0.8332646 0.8332646 0.8332646 0.8332646 0.8378185 0.8378185 0.8378185 0.8378185 0.8378185 0.8378185 0.8378185 0.8042417 0.8042417 0.8042417 0.8042417 0.8042417 0.8042417 0.8042417 0.8437824 0.8437824 0.8437824 0.8437824 0.8437824 0.8437824 0.8437824 0.6688082 0.6688082 0.6688082 0.6688082 0.6688082 0.6688082 0.6688082 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1867.23 TCPU 1856.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1877.37 TCPU 1866.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1877.97 TCPU 1867.23 NUMERICALLY INTEGRATED DENSITY 1049.9952164632 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1880.45 TCPU 1869.70 CYC 113 ETOT(AU) -7.047447132207E+03 DETOT 3.01E-05 tst 6.45E-12 PX 1.18E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1883.27 TCPU 1872.50 DIIS TEST: 0.49051E+01 AT SCF CYCLE 113 - DIIS ACTIVE - HISTORY: 113 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1884.56 TCPU 1873.79 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7453412E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5557516E-01 AU INDIRECT ENERGY BAND GAP: 0.5159 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5557516E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1884.69 TCPU 1873.92 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0865938 8.0865938 8.0865938 8.0865938 8.0865938 8.0865938 8.0865938 6.3554619 6.3554619 6.3554619 6.3554619 6.3554619 6.3554619 6.3554619 5.7144252 5.7144252 5.7144252 5.7144252 5.7144252 5.7144252 5.7144252 8.3118236 8.3118236 8.3118236 8.3118236 8.3118236 8.3118236 8.3118236 0.7815822 0.7815822 0.7815822 0.7815822 0.7815822 0.7815822 0.7815822 0.8688881 0.8688881 0.8688881 0.8688881 0.8688881 0.8688881 0.8688881 0.8684713 0.8684713 0.8684713 0.8684713 0.8684713 0.8684713 0.8684713 5.5941813 5.5941813 5.5941813 5.5941813 5.5941813 5.5941813 5.5941813 8.2941066 8.2941066 8.2941066 8.2941066 8.2941066 8.2941066 8.2941066 7.2188472 7.2188472 7.2188472 7.2188472 7.2188472 7.2188472 7.2188472 6.0939537 6.0939537 6.0939537 6.0939537 6.0939537 6.0939537 6.0939537 6.0106986 6.0106986 6.0106986 6.0106986 6.0106986 6.0106986 6.0106986 6.3290439 6.3290439 6.3290439 6.3290439 6.3290439 6.3290439 6.3290439 6.2521430 6.2521430 6.2521430 6.2521430 6.2521430 6.2521430 6.2521430 8.3793880 8.3793880 8.3793880 8.3793880 8.3793880 8.3793880 8.3793880 0.8167186 0.8167186 0.8167186 0.8167186 0.8167186 0.8167186 0.8167186 0.7662268 0.7662268 0.7662268 0.7662268 0.7662268 0.7662268 0.7662268 0.8476383 0.8476383 0.8476383 0.8476383 0.8476383 0.8476383 0.8476383 0.8386725 0.8386725 0.8386725 0.8386725 0.8386725 0.8386725 0.8386725 0.8898206 0.8898206 0.8898206 0.8898206 0.8898206 0.8898206 0.8898206 0.8408262 0.8408262 0.8408262 0.8408262 0.8408262 0.8408262 0.8408262 0.7208007 0.7208007 0.7208007 0.7208007 0.7208007 0.7208007 0.7208007 7.2247298 7.2247298 7.2247298 7.2247298 7.2247298 7.2247298 7.2247298 5.9676471 5.9676471 5.9676471 5.9676471 5.9676471 5.9676471 5.9676471 5.2328258 5.2328258 5.2328258 5.2328258 5.2328258 5.2328258 5.2328258 7.9953803 7.9953803 7.9953803 7.9953803 7.9953803 7.9953803 7.9953803 6.3675643 6.3675643 6.3675643 6.3675643 6.3675643 6.3675643 6.3675643 5.9777836 5.9777836 5.9777836 5.9777836 5.9777836 5.9777836 5.9777836 6.3049984 6.3049984 6.3049984 6.3049984 6.3049984 6.3049984 6.3049984 8.4313425 8.4313425 8.4313425 8.4313425 8.4313425 8.4313425 8.4313425 0.7958696 0.7958696 0.7958696 0.7958696 0.7958696 0.7958696 0.7958696 0.8335942 0.8335942 0.8335942 0.8335942 0.8335942 0.8335942 0.8335942 0.8332659 0.8332659 0.8332659 0.8332659 0.8332659 0.8332659 0.8332659 0.8378381 0.8378381 0.8378381 0.8378381 0.8378381 0.8378381 0.8378381 0.8042194 0.8042194 0.8042194 0.8042194 0.8042194 0.8042194 0.8042194 0.8438069 0.8438069 0.8438069 0.8438069 0.8438069 0.8438069 0.8438069 0.6688219 0.6688219 0.6688219 0.6688219 0.6688219 0.6688219 0.6688219 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1884.72 TCPU 1873.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1894.86 TCPU 1884.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1895.46 TCPU 1884.66 NUMERICALLY INTEGRATED DENSITY 1049.9952157805 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1897.93 TCPU 1887.12 CYC 114 ETOT(AU) -7.047446940259E+03 DETOT 1.92E-04 tst 1.56E-08 PX 6.24E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1901.03 TCPU 1890.20 DIIS TEST: 0.49055E+01 AT SCF CYCLE 114 - DIIS ACTIVE - HISTORY: 114 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1902.46 TCPU 1891.64 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7456120E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7456120E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5553826E-01 AU INDIRECT ENERGY BAND GAP: 0.5176 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5553826E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1902.60 TCPU 1891.77 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0869772 8.0869772 8.0869772 8.0869772 8.0869772 8.0869772 8.0869772 6.3550821 6.3550821 6.3550821 6.3550821 6.3550821 6.3550821 6.3550821 5.7145044 5.7145044 5.7145044 5.7145044 5.7145044 5.7145044 5.7145044 8.3119661 8.3119661 8.3119661 8.3119661 8.3119661 8.3119661 8.3119661 0.7814092 0.7814092 0.7814092 0.7814092 0.7814092 0.7814092 0.7814092 0.8688313 0.8688313 0.8688313 0.8688313 0.8688313 0.8688313 0.8688313 0.8684292 0.8684292 0.8684292 0.8684292 0.8684292 0.8684292 0.8684292 5.5943191 5.5943191 5.5943191 5.5943191 5.5943191 5.5943191 5.5943191 8.2942301 8.2942301 8.2942301 8.2942301 8.2942301 8.2942301 8.2942301 7.2189110 7.2189110 7.2189110 7.2189110 7.2189110 7.2189110 7.2189110 6.0939951 6.0939951 6.0939951 6.0939951 6.0939951 6.0939951 6.0939951 6.0106884 6.0106884 6.0106884 6.0106884 6.0106884 6.0106884 6.0106884 6.3291071 6.3291071 6.3291071 6.3291071 6.3291071 6.3291071 6.3291071 6.2521167 6.2521167 6.2521167 6.2521167 6.2521167 6.2521167 6.2521167 8.3794261 8.3794261 8.3794261 8.3794261 8.3794261 8.3794261 8.3794261 0.8167119 0.8167119 0.8167119 0.8167119 0.8167119 0.8167119 0.8167119 0.7662073 0.7662073 0.7662073 0.7662073 0.7662073 0.7662073 0.7662073 0.8476360 0.8476360 0.8476360 0.8476360 0.8476360 0.8476360 0.8476360 0.8386343 0.8386343 0.8386343 0.8386343 0.8386343 0.8386343 0.8386343 0.8898199 0.8898199 0.8898199 0.8898199 0.8898199 0.8898199 0.8898199 0.8407382 0.8407382 0.8407382 0.8407382 0.8407382 0.8407382 0.8407382 0.7208186 0.7208186 0.7208186 0.7208186 0.7208186 0.7208186 0.7208186 7.2248375 7.2248375 7.2248375 7.2248375 7.2248375 7.2248375 7.2248375 5.9676178 5.9676178 5.9676178 5.9676178 5.9676178 5.9676178 5.9676178 5.2328339 5.2328339 5.2328339 5.2328339 5.2328339 5.2328339 5.2328339 7.9952057 7.9952057 7.9952057 7.9952057 7.9952057 7.9952057 7.9952057 6.3675936 6.3675936 6.3675936 6.3675936 6.3675936 6.3675936 6.3675936 5.9777042 5.9777042 5.9777042 5.9777042 5.9777042 5.9777042 5.9777042 6.3049674 6.3049674 6.3049674 6.3049674 6.3049674 6.3049674 6.3049674 8.4313859 8.4313859 8.4313859 8.4313859 8.4313859 8.4313859 8.4313859 0.7958805 0.7958805 0.7958805 0.7958805 0.7958805 0.7958805 0.7958805 0.8335342 0.8335342 0.8335342 0.8335342 0.8335342 0.8335342 0.8335342 0.8332770 0.8332770 0.8332770 0.8332770 0.8332770 0.8332770 0.8332770 0.8378579 0.8378579 0.8378579 0.8378579 0.8378579 0.8378579 0.8378579 0.8041517 0.8041517 0.8041517 0.8041517 0.8041517 0.8041517 0.8041517 0.8438088 0.8438088 0.8438088 0.8438088 0.8438088 0.8438088 0.8438088 0.6687846 0.6687846 0.6687846 0.6687846 0.6687846 0.6687846 0.6687846 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1902.62 TCPU 1891.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1912.76 TCPU 1901.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1913.36 TCPU 1902.50 NUMERICALLY INTEGRATED DENSITY 1049.9952161725 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1915.80 TCPU 1904.93 CYC 115 ETOT(AU) -7.047446369296E+03 DETOT 5.71E-04 tst 1.32E-09 PX 3.21E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1917.96 TCPU 1907.08 DIIS TEST: 0.49068E+01 AT SCF CYCLE 115 - DIIS ACTIVE - HISTORY: 115 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1919.35 TCPU 1908.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7455918E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7455918E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5553801E-01 AU INDIRECT ENERGY BAND GAP: 0.5176 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5553801E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1919.48 TCPU 1908.60 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0872330 8.0872330 8.0872330 8.0872330 8.0872330 8.0872330 8.0872330 6.3547910 6.3547910 6.3547910 6.3547910 6.3547910 6.3547910 6.3547910 5.7146592 5.7146592 5.7146592 5.7146592 5.7146592 5.7146592 5.7146592 8.3120118 8.3120118 8.3120118 8.3120118 8.3120118 8.3120118 8.3120118 0.7812635 0.7812635 0.7812635 0.7812635 0.7812635 0.7812635 0.7812635 0.8687991 0.8687991 0.8687991 0.8687991 0.8687991 0.8687991 0.8687991 0.8683966 0.8683966 0.8683966 0.8683966 0.8683966 0.8683966 0.8683966 5.5943584 5.5943584 5.5943584 5.5943584 5.5943584 5.5943584 5.5943584 8.2942786 8.2942786 8.2942786 8.2942786 8.2942786 8.2942786 8.2942786 7.2189499 7.2189499 7.2189499 7.2189499 7.2189499 7.2189499 7.2189499 6.0940789 6.0940789 6.0940789 6.0940789 6.0940789 6.0940789 6.0940789 6.0107024 6.0107024 6.0107024 6.0107024 6.0107024 6.0107024 6.0107024 6.3290612 6.3290612 6.3290612 6.3290612 6.3290612 6.3290612 6.3290612 6.2521077 6.2521077 6.2521077 6.2521077 6.2521077 6.2521077 6.2521077 8.3794407 8.3794407 8.3794407 8.3794407 8.3794407 8.3794407 8.3794407 0.8167130 0.8167130 0.8167130 0.8167130 0.8167130 0.8167130 0.8167130 0.7662094 0.7662094 0.7662094 0.7662094 0.7662094 0.7662094 0.7662094 0.8476495 0.8476495 0.8476495 0.8476495 0.8476495 0.8476495 0.8476495 0.8386333 0.8386333 0.8386333 0.8386333 0.8386333 0.8386333 0.8386333 0.8898138 0.8898138 0.8898138 0.8898138 0.8898138 0.8898138 0.8898138 0.8406810 0.8406810 0.8406810 0.8406810 0.8406810 0.8406810 0.8406810 0.7208201 0.7208201 0.7208201 0.7208201 0.7208201 0.7208201 0.7208201 7.2249252 7.2249252 7.2249252 7.2249252 7.2249252 7.2249252 7.2249252 5.9674826 5.9674826 5.9674826 5.9674826 5.9674826 5.9674826 5.9674826 5.2328498 5.2328498 5.2328498 5.2328498 5.2328498 5.2328498 5.2328498 7.9951753 7.9951753 7.9951753 7.9951753 7.9951753 7.9951753 7.9951753 6.3676283 6.3676283 6.3676283 6.3676283 6.3676283 6.3676283 6.3676283 5.9776466 5.9776466 5.9776466 5.9776466 5.9776466 5.9776466 5.9776466 6.3049356 6.3049356 6.3049356 6.3049356 6.3049356 6.3049356 6.3049356 8.4313942 8.4313942 8.4313942 8.4313942 8.4313942 8.4313942 8.4313942 0.7958978 0.7958978 0.7958978 0.7958978 0.7958978 0.7958978 0.7958978 0.8335266 0.8335266 0.8335266 0.8335266 0.8335266 0.8335266 0.8335266 0.8332726 0.8332726 0.8332726 0.8332726 0.8332726 0.8332726 0.8332726 0.8378598 0.8378598 0.8378598 0.8378598 0.8378598 0.8378598 0.8378598 0.8041475 0.8041475 0.8041475 0.8041475 0.8041475 0.8041475 0.8041475 0.8438302 0.8438302 0.8438302 0.8438302 0.8438302 0.8438302 0.8438302 0.6687759 0.6687759 0.6687759 0.6687759 0.6687759 0.6687759 0.6687759 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1919.50 TCPU 1908.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1929.65 TCPU 1918.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1930.26 TCPU 1919.35 NUMERICALLY INTEGRATED DENSITY 1049.9952160504 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1932.71 TCPU 1921.78 CYC 116 ETOT(AU) -7.047446263950E+03 DETOT 1.05E-04 tst 8.21E-10 PX 2.39E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1935.84 TCPU 1924.90 DIIS TEST: 0.49069E+01 AT SCF CYCLE 116 - DIIS ACTIVE - HISTORY: 116 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1937.14 TCPU 1926.20 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7455194E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7455194E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5556437E-01 AU INDIRECT ENERGY BAND GAP: 0.5167 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5556437E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1937.28 TCPU 1926.33 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0867017 8.0867017 8.0867017 8.0867017 8.0867017 8.0867017 8.0867017 6.3553021 6.3553021 6.3553021 6.3553021 6.3553021 6.3553021 6.3553021 5.7144506 5.7144506 5.7144506 5.7144506 5.7144506 5.7144506 5.7144506 8.3119593 8.3119593 8.3119593 8.3119593 8.3119593 8.3119593 8.3119593 0.7815538 0.7815538 0.7815538 0.7815538 0.7815538 0.7815538 0.7815538 0.8688512 0.8688512 0.8688512 0.8688512 0.8688512 0.8688512 0.8688512 0.8684400 0.8684400 0.8684400 0.8684400 0.8684400 0.8684400 0.8684400 5.5943981 5.5943981 5.5943981 5.5943981 5.5943981 5.5943981 5.5943981 8.2942048 8.2942048 8.2942048 8.2942048 8.2942048 8.2942048 8.2942048 7.2187519 7.2187519 7.2187519 7.2187519 7.2187519 7.2187519 7.2187519 6.0940237 6.0940237 6.0940237 6.0940237 6.0940237 6.0940237 6.0940237 6.0107001 6.0107001 6.0107001 6.0107001 6.0107001 6.0107001 6.0107001 6.3290744 6.3290744 6.3290744 6.3290744 6.3290744 6.3290744 6.3290744 6.2521415 6.2521415 6.2521415 6.2521415 6.2521415 6.2521415 6.2521415 8.3794262 8.3794262 8.3794262 8.3794262 8.3794262 8.3794262 8.3794262 0.8167112 0.8167112 0.8167112 0.8167112 0.8167112 0.8167112 0.8167112 0.7661982 0.7661982 0.7661982 0.7661982 0.7661982 0.7661982 0.7661982 0.8476342 0.8476342 0.8476342 0.8476342 0.8476342 0.8476342 0.8476342 0.8386432 0.8386432 0.8386432 0.8386432 0.8386432 0.8386432 0.8386432 0.8898523 0.8898523 0.8898523 0.8898523 0.8898523 0.8898523 0.8898523 0.8407341 0.8407341 0.8407341 0.8407341 0.8407341 0.8407341 0.8407341 0.7208214 0.7208214 0.7208214 0.7208214 0.7208214 0.7208214 0.7208214 7.2246087 7.2246087 7.2246087 7.2246087 7.2246087 7.2246087 7.2246087 5.9677427 5.9677427 5.9677427 5.9677427 5.9677427 5.9677427 5.9677427 5.2329219 5.2329219 5.2329219 5.2329219 5.2329219 5.2329219 5.2329219 7.9952454 7.9952454 7.9952454 7.9952454 7.9952454 7.9952454 7.9952454 6.3675599 6.3675599 6.3675599 6.3675599 6.3675599 6.3675599 6.3675599 5.9777839 5.9777839 5.9777839 5.9777839 5.9777839 5.9777839 5.9777839 6.3048743 6.3048743 6.3048743 6.3048743 6.3048743 6.3048743 6.3048743 8.4313808 8.4313808 8.4313808 8.4313808 8.4313808 8.4313808 8.4313808 0.7958865 0.7958865 0.7958865 0.7958865 0.7958865 0.7958865 0.7958865 0.8334942 0.8334942 0.8334942 0.8334942 0.8334942 0.8334942 0.8334942 0.8333050 0.8333050 0.8333050 0.8333050 0.8333050 0.8333050 0.8333050 0.8378486 0.8378486 0.8378486 0.8378486 0.8378486 0.8378486 0.8378486 0.8041738 0.8041738 0.8041738 0.8041738 0.8041738 0.8041738 0.8041738 0.8438112 0.8438112 0.8438112 0.8438112 0.8438112 0.8438112 0.8438112 0.6687891 0.6687891 0.6687891 0.6687891 0.6687891 0.6687891 0.6687891 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1937.30 TCPU 1926.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1947.44 TCPU 1936.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1948.04 TCPU 1937.06 NUMERICALLY INTEGRATED DENSITY 1049.9952158810 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1950.55 TCPU 1939.57 CYC 117 ETOT(AU) -7.047446748185E+03 DETOT -4.84E-04 tst 2.45E-09 PX 3.52E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1952.94 TCPU 1941.95 DIIS TEST: 0.49061E+01 AT SCF CYCLE 117 - DIIS ACTIVE - HISTORY: 117 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1954.32 TCPU 1943.32 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7446767E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7446767E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5565515E-01 AU INDIRECT ENERGY BAND GAP: 0.5119 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1954.46 TCPU 1943.46 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0859884 8.0859884 8.0859884 8.0859884 8.0859884 8.0859884 8.0859884 6.3553984 6.3553984 6.3553984 6.3553984 6.3553984 6.3553984 6.3553984 5.7145127 5.7145127 5.7145127 5.7145127 5.7145127 5.7145127 5.7145127 8.3119435 8.3119435 8.3119435 8.3119435 8.3119435 8.3119435 8.3119435 0.7818678 0.7818678 0.7818678 0.7818678 0.7818678 0.7818678 0.7818678 0.8688782 0.8688782 0.8688782 0.8688782 0.8688782 0.8688782 0.8688782 0.8685037 0.8685037 0.8685037 0.8685037 0.8685037 0.8685037 0.8685037 5.5943755 5.5943755 5.5943755 5.5943755 5.5943755 5.5943755 5.5943755 8.2940842 8.2940842 8.2940842 8.2940842 8.2940842 8.2940842 8.2940842 7.2187181 7.2187181 7.2187181 7.2187181 7.2187181 7.2187181 7.2187181 6.0939893 6.0939893 6.0939893 6.0939893 6.0939893 6.0939893 6.0939893 6.0107080 6.0107080 6.0107080 6.0107080 6.0107080 6.0107080 6.0107080 6.3290229 6.3290229 6.3290229 6.3290229 6.3290229 6.3290229 6.3290229 6.2521647 6.2521647 6.2521647 6.2521647 6.2521647 6.2521647 6.2521647 8.3793954 8.3793954 8.3793954 8.3793954 8.3793954 8.3793954 8.3793954 0.8167277 0.8167277 0.8167277 0.8167277 0.8167277 0.8167277 0.8167277 0.7662159 0.7662159 0.7662159 0.7662159 0.7662159 0.7662159 0.7662159 0.8476558 0.8476558 0.8476558 0.8476558 0.8476558 0.8476558 0.8476558 0.8386406 0.8386406 0.8386406 0.8386406 0.8386406 0.8386406 0.8386406 0.8898517 0.8898517 0.8898517 0.8898517 0.8898517 0.8898517 0.8898517 0.8407342 0.8407342 0.8407342 0.8407342 0.8407342 0.8407342 0.8407342 0.7208332 0.7208332 0.7208332 0.7208332 0.7208332 0.7208332 0.7208332 7.2244363 7.2244363 7.2244363 7.2244363 7.2244363 7.2244363 7.2244363 5.9678727 5.9678727 5.9678727 5.9678727 5.9678727 5.9678727 5.9678727 5.2332677 5.2332677 5.2332677 5.2332677 5.2332677 5.2332677 5.2332677 7.9953282 7.9953282 7.9953282 7.9953282 7.9953282 7.9953282 7.9953282 6.3674815 6.3674815 6.3674815 6.3674815 6.3674815 6.3674815 6.3674815 5.9779050 5.9779050 5.9779050 5.9779050 5.9779050 5.9779050 5.9779050 6.3048281 6.3048281 6.3048281 6.3048281 6.3048281 6.3048281 6.3048281 8.4314067 8.4314067 8.4314067 8.4314067 8.4314067 8.4314067 8.4314067 0.7958638 0.7958638 0.7958638 0.7958638 0.7958638 0.7958638 0.7958638 0.8335002 0.8335002 0.8335002 0.8335002 0.8335002 0.8335002 0.8335002 0.8333191 0.8333191 0.8333191 0.8333191 0.8333191 0.8333191 0.8333191 0.8378161 0.8378161 0.8378161 0.8378161 0.8378161 0.8378161 0.8378161 0.8041566 0.8041566 0.8041566 0.8041566 0.8041566 0.8041566 0.8041566 0.8438015 0.8438015 0.8438015 0.8438015 0.8438015 0.8438015 0.8438015 0.6688064 0.6688064 0.6688064 0.6688064 0.6688064 0.6688064 0.6688064 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1954.48 TCPU 1943.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1964.63 TCPU 1953.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1965.23 TCPU 1954.20 NUMERICALLY INTEGRATED DENSITY 1049.9952151083 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1967.74 TCPU 1956.69 CYC 118 ETOT(AU) -7.047448701895E+03 DETOT -1.95E-03 tst 3.80E-09 PX 3.02E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1971.17 TCPU 1960.11 DIIS TEST: 0.49010E+01 AT SCF CYCLE 118 - DIIS ACTIVE - HISTORY: 118 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1972.42 TCPU 1961.36 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7448304E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5565592E-01 AU INDIRECT ENERGY BAND GAP: 0.5123 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5565592E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1972.56 TCPU 1961.50 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0866459 8.0866459 8.0866459 8.0866459 8.0866459 8.0866459 8.0866459 6.3549026 6.3549026 6.3549026 6.3549026 6.3549026 6.3549026 6.3549026 5.7146571 5.7146571 5.7146571 5.7146571 5.7146571 5.7146571 5.7146571 8.3119048 8.3119048 8.3119048 8.3119048 8.3119048 8.3119048 8.3119048 0.7814911 0.7814911 0.7814911 0.7814911 0.7814911 0.7814911 0.7814911 0.8688405 0.8688405 0.8688405 0.8688405 0.8688405 0.8688405 0.8688405 0.8684389 0.8684389 0.8684389 0.8684389 0.8684389 0.8684389 0.8684389 5.5942729 5.5942729 5.5942729 5.5942729 5.5942729 5.5942729 5.5942729 8.2941461 8.2941461 8.2941461 8.2941461 8.2941461 8.2941461 8.2941461 7.2188968 7.2188968 7.2188968 7.2188968 7.2188968 7.2188968 7.2188968 6.0940578 6.0940578 6.0940578 6.0940578 6.0940578 6.0940578 6.0940578 6.0106491 6.0106491 6.0106491 6.0106491 6.0106491 6.0106491 6.0106491 6.3289946 6.3289946 6.3289946 6.3289946 6.3289946 6.3289946 6.3289946 6.2521409 6.2521409 6.2521409 6.2521409 6.2521409 6.2521409 6.2521409 8.3794155 8.3794155 8.3794155 8.3794155 8.3794155 8.3794155 8.3794155 0.8167376 0.8167376 0.8167376 0.8167376 0.8167376 0.8167376 0.8167376 0.7662752 0.7662752 0.7662752 0.7662752 0.7662752 0.7662752 0.7662752 0.8476751 0.8476751 0.8476751 0.8476751 0.8476751 0.8476751 0.8476751 0.8386347 0.8386347 0.8386347 0.8386347 0.8386347 0.8386347 0.8386347 0.8898200 0.8898200 0.8898200 0.8898200 0.8898200 0.8898200 0.8898200 0.8407123 0.8407123 0.8407123 0.8407123 0.8407123 0.8407123 0.8407123 0.7208471 0.7208471 0.7208471 0.7208471 0.7208471 0.7208471 0.7208471 7.2248044 7.2248044 7.2248044 7.2248044 7.2248044 7.2248044 7.2248044 5.9676078 5.9676078 5.9676078 5.9676078 5.9676078 5.9676078 5.9676078 5.2332946 5.2332946 5.2332946 5.2332946 5.2332946 5.2332946 5.2332946 7.9952677 7.9952677 7.9952677 7.9952677 7.9952677 7.9952677 7.9952677 6.3676431 6.3676431 6.3676431 6.3676431 6.3676431 6.3676431 6.3676431 5.9776261 5.9776261 5.9776261 5.9776261 5.9776261 5.9776261 5.9776261 6.3049701 6.3049701 6.3049701 6.3049701 6.3049701 6.3049701 6.3049701 8.4313702 8.4313702 8.4313702 8.4313702 8.4313702 8.4313702 8.4313702 0.7958567 0.7958567 0.7958567 0.7958567 0.7958567 0.7958567 0.7958567 0.8335378 0.8335378 0.8335378 0.8335378 0.8335378 0.8335378 0.8335378 0.8332410 0.8332410 0.8332410 0.8332410 0.8332410 0.8332410 0.8332410 0.8378636 0.8378636 0.8378636 0.8378636 0.8378636 0.8378636 0.8378636 0.8041470 0.8041470 0.8041470 0.8041470 0.8041470 0.8041470 0.8041470 0.8438104 0.8438104 0.8438104 0.8438104 0.8438104 0.8438104 0.8438104 0.6688030 0.6688030 0.6688030 0.6688030 0.6688030 0.6688030 0.6688030 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1972.58 TCPU 1961.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1982.71 TCPU 1971.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1983.32 TCPU 1972.22 NUMERICALLY INTEGRATED DENSITY 1049.9952151135 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1985.75 TCPU 1974.65 CYC 119 ETOT(AU) -7.047448603960E+03 DETOT 9.79E-05 tst 3.96E-09 PX 4.17E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1988.02 TCPU 1976.91 DIIS TEST: 0.49007E+01 AT SCF CYCLE 119 - DIIS ACTIVE - HISTORY: 119 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1989.39 TCPU 1978.27 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7446438E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7446438E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5564090E-01 AU INDIRECT ENERGY BAND GAP: 0.5122 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1989.53 TCPU 1978.41 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0864644 8.0864644 8.0864644 8.0864644 8.0864644 8.0864644 8.0864644 6.3550635 6.3550635 6.3550635 6.3550635 6.3550635 6.3550635 6.3550635 5.7145709 5.7145709 5.7145709 5.7145709 5.7145709 5.7145709 5.7145709 8.3118746 8.3118746 8.3118746 8.3118746 8.3118746 8.3118746 8.3118746 0.7815712 0.7815712 0.7815712 0.7815712 0.7815712 0.7815712 0.7815712 0.8688526 0.8688526 0.8688526 0.8688526 0.8688526 0.8688526 0.8688526 0.8684718 0.8684718 0.8684718 0.8684718 0.8684718 0.8684718 0.8684718 5.5943753 5.5943753 5.5943753 5.5943753 5.5943753 5.5943753 5.5943753 8.2941390 8.2941390 8.2941390 8.2941390 8.2941390 8.2941390 8.2941390 7.2188077 7.2188077 7.2188077 7.2188077 7.2188077 7.2188077 7.2188077 6.0940657 6.0940657 6.0940657 6.0940657 6.0940657 6.0940657 6.0940657 6.0107205 6.0107205 6.0107205 6.0107205 6.0107205 6.0107205 6.0107205 6.3290021 6.3290021 6.3290021 6.3290021 6.3290021 6.3290021 6.3290021 6.2521477 6.2521477 6.2521477 6.2521477 6.2521477 6.2521477 6.2521477 8.3794275 8.3794275 8.3794275 8.3794275 8.3794275 8.3794275 8.3794275 0.8167189 0.8167189 0.8167189 0.8167189 0.8167189 0.8167189 0.8167189 0.7662504 0.7662504 0.7662504 0.7662504 0.7662504 0.7662504 0.7662504 0.8476611 0.8476611 0.8476611 0.8476611 0.8476611 0.8476611 0.8476611 0.8386430 0.8386430 0.8386430 0.8386430 0.8386430 0.8386430 0.8386430 0.8898031 0.8898031 0.8898031 0.8898031 0.8898031 0.8898031 0.8898031 0.8407145 0.8407145 0.8407145 0.8407145 0.8407145 0.8407145 0.8407145 0.7208332 0.7208332 0.7208332 0.7208332 0.7208332 0.7208332 0.7208332 7.2247348 7.2247348 7.2247348 7.2247348 7.2247348 7.2247348 7.2247348 5.9677791 5.9677791 5.9677791 5.9677791 5.9677791 5.9677791 5.9677791 5.2333415 5.2333415 5.2333415 5.2333415 5.2333415 5.2333415 5.2333415 7.9951801 7.9951801 7.9951801 7.9951801 7.9951801 7.9951801 7.9951801 6.3675426 6.3675426 6.3675426 6.3675426 6.3675426 6.3675426 6.3675426 5.9777411 5.9777411 5.9777411 5.9777411 5.9777411 5.9777411 5.9777411 6.3048996 6.3048996 6.3048996 6.3048996 6.3048996 6.3048996 6.3048996 8.4313696 8.4313696 8.4313696 8.4313696 8.4313696 8.4313696 8.4313696 0.7958658 0.7958658 0.7958658 0.7958658 0.7958658 0.7958658 0.7958658 0.8335131 0.8335131 0.8335131 0.8335131 0.8335131 0.8335131 0.8335131 0.8332832 0.8332832 0.8332832 0.8332832 0.8332832 0.8332832 0.8332832 0.8378342 0.8378342 0.8378342 0.8378342 0.8378342 0.8378342 0.8378342 0.8041320 0.8041320 0.8041320 0.8041320 0.8041320 0.8041320 0.8041320 0.8438110 0.8438110 0.8438110 0.8438110 0.8438110 0.8438110 0.8438110 0.6687936 0.6687936 0.6687936 0.6687936 0.6687936 0.6687936 0.6687936 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1989.55 TCPU 1978.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1999.69 TCPU 1988.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2000.29 TCPU 1989.14 NUMERICALLY INTEGRATED DENSITY 1049.9952146965 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2002.76 TCPU 1991.60 CYC 120 ETOT(AU) -7.047448849816E+03 DETOT -2.46E-04 tst 4.91E-10 PX 1.51E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2006.14 TCPU 1994.96 DIIS TEST: 0.49003E+01 AT SCF CYCLE 120 - DIIS ACTIVE - HISTORY: 120 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2007.47 TCPU 1996.29 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7437450E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7437450E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5576438E-01 AU INDIRECT ENERGY BAND GAP: 0.5064 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2007.61 TCPU 1996.43 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0865021 8.0865021 8.0865021 8.0865021 8.0865021 8.0865021 8.0865021 6.3550896 6.3550896 6.3550896 6.3550896 6.3550896 6.3550896 6.3550896 5.7143359 5.7143359 5.7143359 5.7143359 5.7143359 5.7143359 5.7143359 8.3118095 8.3118095 8.3118095 8.3118095 8.3118095 8.3118095 8.3118095 0.7813975 0.7813975 0.7813975 0.7813975 0.7813975 0.7813975 0.7813975 0.8688339 0.8688339 0.8688339 0.8688339 0.8688339 0.8688339 0.8688339 0.8684695 0.8684695 0.8684695 0.8684695 0.8684695 0.8684695 0.8684695 5.5944166 5.5944166 5.5944166 5.5944166 5.5944166 5.5944166 5.5944166 8.2941892 8.2941892 8.2941892 8.2941892 8.2941892 8.2941892 8.2941892 7.2188038 7.2188038 7.2188038 7.2188038 7.2188038 7.2188038 7.2188038 6.0939846 6.0939846 6.0939846 6.0939846 6.0939846 6.0939846 6.0939846 6.0106783 6.0106783 6.0106783 6.0106783 6.0106783 6.0106783 6.0106783 6.3289197 6.3289197 6.3289197 6.3289197 6.3289197 6.3289197 6.3289197 6.2522474 6.2522474 6.2522474 6.2522474 6.2522474 6.2522474 6.2522474 8.3794102 8.3794102 8.3794102 8.3794102 8.3794102 8.3794102 8.3794102 0.8167707 0.8167707 0.8167707 0.8167707 0.8167707 0.8167707 0.8167707 0.7662384 0.7662384 0.7662384 0.7662384 0.7662384 0.7662384 0.7662384 0.8477238 0.8477238 0.8477238 0.8477238 0.8477238 0.8477238 0.8477238 0.8386069 0.8386069 0.8386069 0.8386069 0.8386069 0.8386069 0.8386069 0.8897600 0.8897600 0.8897600 0.8897600 0.8897600 0.8897600 0.8897600 0.8407380 0.8407380 0.8407380 0.8407380 0.8407380 0.8407380 0.8407380 0.7208744 0.7208744 0.7208744 0.7208744 0.7208744 0.7208744 0.7208744 7.2246391 7.2246391 7.2246391 7.2246391 7.2246391 7.2246391 7.2246391 5.9678602 5.9678602 5.9678602 5.9678602 5.9678602 5.9678602 5.9678602 5.2337497 5.2337497 5.2337497 5.2337497 5.2337497 5.2337497 5.2337497 7.9953642 7.9953642 7.9953642 7.9953642 7.9953642 7.9953642 7.9953642 6.3675004 6.3675004 6.3675004 6.3675004 6.3675004 6.3675004 6.3675004 5.9776418 5.9776418 5.9776418 5.9776418 5.9776418 5.9776418 5.9776418 6.3048724 6.3048724 6.3048724 6.3048724 6.3048724 6.3048724 6.3048724 8.4313448 8.4313448 8.4313448 8.4313448 8.4313448 8.4313448 8.4313448 0.7958116 0.7958116 0.7958116 0.7958116 0.7958116 0.7958116 0.7958116 0.8335116 0.8335116 0.8335116 0.8335116 0.8335116 0.8335116 0.8335116 0.8332663 0.8332663 0.8332663 0.8332663 0.8332663 0.8332663 0.8332663 0.8378269 0.8378269 0.8378269 0.8378269 0.8378269 0.8378269 0.8378269 0.8041677 0.8041677 0.8041677 0.8041677 0.8041677 0.8041677 0.8041677 0.8438048 0.8438048 0.8438048 0.8438048 0.8438048 0.8438048 0.8438048 0.6688385 0.6688385 0.6688385 0.6688385 0.6688385 0.6688385 0.6688385 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2007.63 TCPU 1996.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2017.77 TCPU 2006.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2018.38 TCPU 2007.16 NUMERICALLY INTEGRATED DENSITY 1049.9952141845 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2020.88 TCPU 2009.65 CYC 121 ETOT(AU) -7.047451406975E+03 DETOT -2.56E-03 tst 1.23E-08 PX 3.70E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2023.84 TCPU 2012.61 DIIS TEST: 0.48941E+01 AT SCF CYCLE 121 - DIIS ACTIVE - HISTORY: 121 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2025.34 TCPU 2014.09 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7438287E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5576916E-01 AU INDIRECT ENERGY BAND GAP: 0.5065 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5576916E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2025.47 TCPU 2014.23 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0867518 8.0867518 8.0867518 8.0867518 8.0867518 8.0867518 8.0867518 6.3551019 6.3551019 6.3551019 6.3551019 6.3551019 6.3551019 6.3551019 5.7143130 5.7143130 5.7143130 5.7143130 5.7143130 5.7143130 5.7143130 8.3117524 8.3117524 8.3117524 8.3117524 8.3117524 8.3117524 8.3117524 0.7812562 0.7812562 0.7812562 0.7812562 0.7812562 0.7812562 0.7812562 0.8688127 0.8688127 0.8688127 0.8688127 0.8688127 0.8688127 0.8688127 0.8684576 0.8684576 0.8684576 0.8684576 0.8684576 0.8684576 0.8684576 5.5944052 5.5944052 5.5944052 5.5944052 5.5944052 5.5944052 5.5944052 8.2941970 8.2941970 8.2941970 8.2941970 8.2941970 8.2941970 8.2941970 7.2188007 7.2188007 7.2188007 7.2188007 7.2188007 7.2188007 7.2188007 6.0940094 6.0940094 6.0940094 6.0940094 6.0940094 6.0940094 6.0940094 6.0106559 6.0106559 6.0106559 6.0106559 6.0106559 6.0106559 6.0106559 6.3289462 6.3289462 6.3289462 6.3289462 6.3289462 6.3289462 6.3289462 6.2522218 6.2522218 6.2522218 6.2522218 6.2522218 6.2522218 6.2522218 8.3794128 8.3794128 8.3794128 8.3794128 8.3794128 8.3794128 8.3794128 0.8167720 0.8167720 0.8167720 0.8167720 0.8167720 0.8167720 0.8167720 0.7662200 0.7662200 0.7662200 0.7662200 0.7662200 0.7662200 0.7662200 0.8477319 0.8477319 0.8477319 0.8477319 0.8477319 0.8477319 0.8477319 0.8385840 0.8385840 0.8385840 0.8385840 0.8385840 0.8385840 0.8385840 0.8897589 0.8897589 0.8897589 0.8897589 0.8897589 0.8897589 0.8897589 0.8407605 0.8407605 0.8407605 0.8407605 0.8407605 0.8407605 0.8407605 0.7208913 0.7208913 0.7208913 0.7208913 0.7208913 0.7208913 0.7208913 7.2246185 7.2246185 7.2246185 7.2246185 7.2246185 7.2246185 7.2246185 5.9677810 5.9677810 5.9677810 5.9677810 5.9677810 5.9677810 5.9677810 5.2337652 5.2337652 5.2337652 5.2337652 5.2337652 5.2337652 5.2337652 7.9954311 7.9954311 7.9954311 7.9954311 7.9954311 7.9954311 7.9954311 6.3675633 6.3675633 6.3675633 6.3675633 6.3675633 6.3675633 6.3675633 5.9775490 5.9775490 5.9775490 5.9775490 5.9775490 5.9775490 5.9775490 6.3048849 6.3048849 6.3048849 6.3048849 6.3048849 6.3048849 6.3048849 8.4313424 8.4313424 8.4313424 8.4313424 8.4313424 8.4313424 8.4313424 0.7957897 0.7957897 0.7957897 0.7957897 0.7957897 0.7957897 0.7957897 0.8334825 0.8334825 0.8334825 0.8334825 0.8334825 0.8334825 0.8334825 0.8332819 0.8332819 0.8332819 0.8332819 0.8332819 0.8332819 0.8332819 0.8378376 0.8378376 0.8378376 0.8378376 0.8378376 0.8378376 0.8378376 0.8042030 0.8042030 0.8042030 0.8042030 0.8042030 0.8042030 0.8042030 0.8438089 0.8438089 0.8438089 0.8438089 0.8438089 0.8438089 0.8438089 0.6688477 0.6688477 0.6688477 0.6688477 0.6688477 0.6688477 0.6688477 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2025.49 TCPU 2014.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2035.64 TCPU 2024.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2036.24 TCPU 2024.96 NUMERICALLY INTEGRATED DENSITY 1049.9952146494 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2038.67 TCPU 2027.39 CYC 122 ETOT(AU) -7.047451369575E+03 DETOT 3.74E-05 tst 5.44E-10 PX 1.42E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2041.90 TCPU 2030.61 DIIS TEST: 0.48943E+01 AT SCF CYCLE 122 - DIIS ACTIVE - HISTORY: 122 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2043.21 TCPU 2031.91 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7437337E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7437337E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5578545E-01 AU INDIRECT ENERGY BAND GAP: 0.5058 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5578545E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2043.34 TCPU 2032.05 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0872527 8.0872527 8.0872527 8.0872527 8.0872527 8.0872527 8.0872527 6.3548201 6.3548201 6.3548201 6.3548201 6.3548201 6.3548201 6.3548201 5.7143779 5.7143779 5.7143779 5.7143779 5.7143779 5.7143779 5.7143779 8.3116999 8.3116999 8.3116999 8.3116999 8.3116999 8.3116999 8.3116999 0.7809685 0.7809685 0.7809685 0.7809685 0.7809685 0.7809685 0.7809685 0.8687422 0.8687422 0.8687422 0.8687422 0.8687422 0.8687422 0.8687422 0.8684374 0.8684374 0.8684374 0.8684374 0.8684374 0.8684374 0.8684374 5.5944005 5.5944005 5.5944005 5.5944005 5.5944005 5.5944005 5.5944005 8.2942120 8.2942120 8.2942120 8.2942120 8.2942120 8.2942120 8.2942120 7.2189305 7.2189305 7.2189305 7.2189305 7.2189305 7.2189305 7.2189305 6.0940123 6.0940123 6.0940123 6.0940123 6.0940123 6.0940123 6.0940123 6.0106446 6.0106446 6.0106446 6.0106446 6.0106446 6.0106446 6.0106446 6.3289501 6.3289501 6.3289501 6.3289501 6.3289501 6.3289501 6.3289501 6.2522076 6.2522076 6.2522076 6.2522076 6.2522076 6.2522076 6.2522076 8.3794040 8.3794040 8.3794040 8.3794040 8.3794040 8.3794040 8.3794040 0.8168187 0.8168187 0.8168187 0.8168187 0.8168187 0.8168187 0.8168187 0.7662200 0.7662200 0.7662200 0.7662200 0.7662200 0.7662200 0.7662200 0.8477529 0.8477529 0.8477529 0.8477529 0.8477529 0.8477529 0.8477529 0.8385641 0.8385641 0.8385641 0.8385641 0.8385641 0.8385641 0.8385641 0.8896819 0.8896819 0.8896819 0.8896819 0.8896819 0.8896819 0.8896819 0.8407825 0.8407825 0.8407825 0.8407825 0.8407825 0.8407825 0.8407825 0.7209241 0.7209241 0.7209241 0.7209241 0.7209241 0.7209241 0.7209241 7.2246915 7.2246915 7.2246915 7.2246915 7.2246915 7.2246915 7.2246915 5.9676070 5.9676070 5.9676070 5.9676070 5.9676070 5.9676070 5.9676070 5.2338826 5.2338826 5.2338826 5.2338826 5.2338826 5.2338826 5.2338826 7.9954158 7.9954158 7.9954158 7.9954158 7.9954158 7.9954158 7.9954158 6.3676234 6.3676234 6.3676234 6.3676234 6.3676234 6.3676234 6.3676234 5.9774364 5.9774364 5.9774364 5.9774364 5.9774364 5.9774364 5.9774364 6.3049139 6.3049139 6.3049139 6.3049139 6.3049139 6.3049139 6.3049139 8.4313482 8.4313482 8.4313482 8.4313482 8.4313482 8.4313482 8.4313482 0.7957913 0.7957913 0.7957913 0.7957913 0.7957913 0.7957913 0.7957913 0.8334933 0.8334933 0.8334933 0.8334933 0.8334933 0.8334933 0.8334933 0.8332459 0.8332459 0.8332459 0.8332459 0.8332459 0.8332459 0.8332459 0.8378481 0.8378481 0.8378481 0.8378481 0.8378481 0.8378481 0.8378481 0.8042183 0.8042183 0.8042183 0.8042183 0.8042183 0.8042183 0.8042183 0.8438312 0.8438312 0.8438312 0.8438312 0.8438312 0.8438312 0.8438312 0.6688488 0.6688488 0.6688488 0.6688488 0.6688488 0.6688488 0.6688488 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2043.36 TCPU 2032.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2053.51 TCPU 2042.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2054.12 TCPU 2042.78 NUMERICALLY INTEGRATED DENSITY 1049.9952151988 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2056.56 TCPU 2045.21 CYC 123 ETOT(AU) -7.047451442662E+03 DETOT -7.31E-05 tst 1.70E-09 PX 2.85E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2059.34 TCPU 2047.98 DIIS TEST: 0.48943E+01 AT SCF CYCLE 123 - DIIS ACTIVE - HISTORY: 123 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2060.80 TCPU 2049.44 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7413673E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7413673E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5602768E-01 AU INDIRECT ENERGY BAND GAP: 0.4928 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2060.93 TCPU 2049.58 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0870937 8.0870937 8.0870937 8.0870937 8.0870937 8.0870937 8.0870937 6.3545886 6.3545886 6.3545886 6.3545886 6.3545886 6.3545886 6.3545886 5.7144667 5.7144667 5.7144667 5.7144667 5.7144667 5.7144667 5.7144667 8.3113572 8.3113572 8.3113572 8.3113572 8.3113572 8.3113572 8.3113572 0.7807213 0.7807213 0.7807213 0.7807213 0.7807213 0.7807213 0.7807213 0.8686318 0.8686318 0.8686318 0.8686318 0.8686318 0.8686318 0.8686318 0.8685026 0.8685026 0.8685026 0.8685026 0.8685026 0.8685026 0.8685026 5.5947688 5.5947688 5.5947688 5.5947688 5.5947688 5.5947688 5.5947688 8.2937156 8.2937156 8.2937156 8.2937156 8.2937156 8.2937156 8.2937156 7.2189551 7.2189551 7.2189551 7.2189551 7.2189551 7.2189551 7.2189551 6.0940788 6.0940788 6.0940788 6.0940788 6.0940788 6.0940788 6.0940788 6.0107005 6.0107005 6.0107005 6.0107005 6.0107005 6.0107005 6.0107005 6.3287858 6.3287858 6.3287858 6.3287858 6.3287858 6.3287858 6.3287858 6.2523277 6.2523277 6.2523277 6.2523277 6.2523277 6.2523277 6.2523277 8.3793335 8.3793335 8.3793335 8.3793335 8.3793335 8.3793335 8.3793335 0.8167694 0.8167694 0.8167694 0.8167694 0.8167694 0.8167694 0.8167694 0.7664291 0.7664291 0.7664291 0.7664291 0.7664291 0.7664291 0.7664291 0.8478012 0.8478012 0.8478012 0.8478012 0.8478012 0.8478012 0.8478012 0.8385473 0.8385473 0.8385473 0.8385473 0.8385473 0.8385473 0.8385473 0.8894970 0.8894970 0.8894970 0.8894970 0.8894970 0.8894970 0.8894970 0.8407471 0.8407471 0.8407471 0.8407471 0.8407471 0.8407471 0.8407471 0.7210271 0.7210271 0.7210271 0.7210271 0.7210271 0.7210271 0.7210271 7.2244684 7.2244684 7.2244684 7.2244684 7.2244684 7.2244684 7.2244684 5.9678121 5.9678121 5.9678121 5.9678121 5.9678121 5.9678121 5.9678121 5.2349062 5.2349062 5.2349062 5.2349062 5.2349062 5.2349062 5.2349062 7.9955812 7.9955812 7.9955812 7.9955812 7.9955812 7.9955812 7.9955812 6.3676654 6.3676654 6.3676654 6.3676654 6.3676654 6.3676654 6.3676654 5.9774380 5.9774380 5.9774380 5.9774380 5.9774380 5.9774380 5.9774380 6.3047980 6.3047980 6.3047980 6.3047980 6.3047980 6.3047980 6.3047980 8.4313313 8.4313313 8.4313313 8.4313313 8.4313313 8.4313313 8.4313313 0.7956315 0.7956315 0.7956315 0.7956315 0.7956315 0.7956315 0.7956315 0.8334602 0.8334602 0.8334602 0.8334602 0.8334602 0.8334602 0.8334602 0.8332563 0.8332563 0.8332563 0.8332563 0.8332563 0.8332563 0.8332563 0.8378298 0.8378298 0.8378298 0.8378298 0.8378298 0.8378298 0.8378298 0.8042149 0.8042149 0.8042149 0.8042149 0.8042149 0.8042149 0.8042149 0.8439101 0.8439101 0.8439101 0.8439101 0.8439101 0.8439101 0.8439101 0.6688509 0.6688509 0.6688509 0.6688509 0.6688509 0.6688509 0.6688509 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2060.95 TCPU 2049.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2071.10 TCPU 2059.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2071.70 TCPU 2060.30 NUMERICALLY INTEGRATED DENSITY 1049.9952144281 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2074.21 TCPU 2062.81 CYC 124 ETOT(AU) -7.047456787148E+03 DETOT -5.34E-03 tst 3.54E-08 PX 4.62E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2077.32 TCPU 2065.91 DIIS TEST: 0.48821E+01 AT SCF CYCLE 124 - DIIS ACTIVE - HISTORY: 124 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2079.05 TCPU 2067.63 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 3; EIG -1.7418538E-01 AU TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7418538E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5598545E-01 AU INDIRECT ENERGY BAND GAP: 0.4952 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5598545E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2079.18 TCPU 2067.76 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0871596 8.0871596 8.0871596 8.0871596 8.0871596 8.0871596 8.0871596 6.3546381 6.3546381 6.3546381 6.3546381 6.3546381 6.3546381 6.3546381 5.7145059 5.7145059 5.7145059 5.7145059 5.7145059 5.7145059 5.7145059 8.3113638 8.3113638 8.3113638 8.3113638 8.3113638 8.3113638 8.3113638 0.7807464 0.7807464 0.7807464 0.7807464 0.7807464 0.7807464 0.7807464 0.8686392 0.8686392 0.8686392 0.8686392 0.8686392 0.8686392 0.8686392 0.8684955 0.8684955 0.8684955 0.8684955 0.8684955 0.8684955 0.8684955 5.5947566 5.5947566 5.5947566 5.5947566 5.5947566 5.5947566 5.5947566 8.2938034 8.2938034 8.2938034 8.2938034 8.2938034 8.2938034 8.2938034 7.2189246 7.2189246 7.2189246 7.2189246 7.2189246 7.2189246 7.2189246 6.0940570 6.0940570 6.0940570 6.0940570 6.0940570 6.0940570 6.0940570 6.0106884 6.0106884 6.0106884 6.0106884 6.0106884 6.0106884 6.0106884 6.3287633 6.3287633 6.3287633 6.3287633 6.3287633 6.3287633 6.3287633 6.2523399 6.2523399 6.2523399 6.2523399 6.2523399 6.2523399 6.2523399 8.3793474 8.3793474 8.3793474 8.3793474 8.3793474 8.3793474 8.3793474 0.8167756 0.8167756 0.8167756 0.8167756 0.8167756 0.8167756 0.8167756 0.7663881 0.7663881 0.7663881 0.7663881 0.7663881 0.7663881 0.7663881 0.8478203 0.8478203 0.8478203 0.8478203 0.8478203 0.8478203 0.8478203 0.8385503 0.8385503 0.8385503 0.8385503 0.8385503 0.8385503 0.8385503 0.8895198 0.8895198 0.8895198 0.8895198 0.8895198 0.8895198 0.8895198 0.8407616 0.8407616 0.8407616 0.8407616 0.8407616 0.8407616 0.8407616 0.7210112 0.7210112 0.7210112 0.7210112 0.7210112 0.7210112 0.7210112 7.2244031 7.2244031 7.2244031 7.2244031 7.2244031 7.2244031 7.2244031 5.9678523 5.9678523 5.9678523 5.9678523 5.9678523 5.9678523 5.9678523 5.2347247 5.2347247 5.2347247 5.2347247 5.2347247 5.2347247 5.2347247 7.9955565 7.9955565 7.9955565 7.9955565 7.9955565 7.9955565 7.9955565 6.3676640 6.3676640 6.3676640 6.3676640 6.3676640 6.3676640 6.3676640 5.9774443 5.9774443 5.9774443 5.9774443 5.9774443 5.9774443 5.9774443 6.3047969 6.3047969 6.3047969 6.3047969 6.3047969 6.3047969 6.3047969 8.4313382 8.4313382 8.4313382 8.4313382 8.4313382 8.4313382 8.4313382 0.7956578 0.7956578 0.7956578 0.7956578 0.7956578 0.7956578 0.7956578 0.8334464 0.8334464 0.8334464 0.8334464 0.8334464 0.8334464 0.8334464 0.8332674 0.8332674 0.8332674 0.8332674 0.8332674 0.8332674 0.8332674 0.8378293 0.8378293 0.8378293 0.8378293 0.8378293 0.8378293 0.8378293 0.8042207 0.8042207 0.8042207 0.8042207 0.8042207 0.8042207 0.8042207 0.8438896 0.8438896 0.8438896 0.8438896 0.8438896 0.8438896 0.8438896 0.6688526 0.6688526 0.6688526 0.6688526 0.6688526 0.6688526 0.6688526 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2079.20 TCPU 2067.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2089.33 TCPU 2077.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2089.94 TCPU 2078.49 NUMERICALLY INTEGRATED DENSITY 1049.9952146880 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2092.45 TCPU 2080.98 CYC 125 ETOT(AU) -7.047455780060E+03 DETOT 1.01E-03 tst 1.16E-09 PX 9.00E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2096.07 TCPU 2084.59 DIIS TEST: 0.48846E+01 AT SCF CYCLE 125 - DIIS ACTIVE - HISTORY: 125 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2097.60 TCPU 2086.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7418164E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5598939E-01 AU INDIRECT ENERGY BAND GAP: 0.4950 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5598939E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2097.73 TCPU 2086.25 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0871667 8.0871667 8.0871667 8.0871667 8.0871667 8.0871667 8.0871667 6.3546245 6.3546245 6.3546245 6.3546245 6.3546245 6.3546245 6.3546245 5.7145051 5.7145051 5.7145051 5.7145051 5.7145051 5.7145051 5.7145051 8.3113618 8.3113618 8.3113618 8.3113618 8.3113618 8.3113618 8.3113618 0.7807374 0.7807374 0.7807374 0.7807374 0.7807374 0.7807374 0.7807374 0.8686384 0.8686384 0.8686384 0.8686384 0.8686384 0.8686384 0.8686384 0.8684941 0.8684941 0.8684941 0.8684941 0.8684941 0.8684941 0.8684941 5.5947551 5.5947551 5.5947551 5.5947551 5.5947551 5.5947551 5.5947551 8.2938034 8.2938034 8.2938034 8.2938034 8.2938034 8.2938034 8.2938034 7.2189302 7.2189302 7.2189302 7.2189302 7.2189302 7.2189302 7.2189302 6.0940609 6.0940609 6.0940609 6.0940609 6.0940609 6.0940609 6.0940609 6.0106901 6.0106901 6.0106901 6.0106901 6.0106901 6.0106901 6.0106901 6.3287644 6.3287644 6.3287644 6.3287644 6.3287644 6.3287644 6.3287644 6.2523402 6.2523402 6.2523402 6.2523402 6.2523402 6.2523402 6.2523402 8.3793468 8.3793468 8.3793468 8.3793468 8.3793468 8.3793468 8.3793468 0.8167756 0.8167756 0.8167756 0.8167756 0.8167756 0.8167756 0.8167756 0.7663887 0.7663887 0.7663887 0.7663887 0.7663887 0.7663887 0.7663887 0.8478213 0.8478213 0.8478213 0.8478213 0.8478213 0.8478213 0.8478213 0.8385484 0.8385484 0.8385484 0.8385484 0.8385484 0.8385484 0.8385484 0.8895161 0.8895161 0.8895161 0.8895161 0.8895161 0.8895161 0.8895161 0.8407598 0.8407598 0.8407598 0.8407598 0.8407598 0.8407598 0.8407598 0.7210111 0.7210111 0.7210111 0.7210111 0.7210111 0.7210111 0.7210111 7.2244132 7.2244132 7.2244132 7.2244132 7.2244132 7.2244132 7.2244132 5.9678446 5.9678446 5.9678446 5.9678446 5.9678446 5.9678446 5.9678446 5.2347405 5.2347405 5.2347405 5.2347405 5.2347405 5.2347405 5.2347405 7.9955564 7.9955564 7.9955564 7.9955564 7.9955564 7.9955564 7.9955564 6.3676619 6.3676619 6.3676619 6.3676619 6.3676619 6.3676619 6.3676619 5.9774461 5.9774461 5.9774461 5.9774461 5.9774461 5.9774461 5.9774461 6.3047964 6.3047964 6.3047964 6.3047964 6.3047964 6.3047964 6.3047964 8.4313374 8.4313374 8.4313374 8.4313374 8.4313374 8.4313374 8.4313374 0.7956592 0.7956592 0.7956592 0.7956592 0.7956592 0.7956592 0.7956592 0.8334494 0.8334494 0.8334494 0.8334494 0.8334494 0.8334494 0.8334494 0.8332644 0.8332644 0.8332644 0.8332644 0.8332644 0.8332644 0.8332644 0.8378282 0.8378282 0.8378282 0.8378282 0.8378282 0.8378282 0.8378282 0.8042210 0.8042210 0.8042210 0.8042210 0.8042210 0.8042210 0.8042210 0.8438886 0.8438886 0.8438886 0.8438886 0.8438886 0.8438886 0.8438886 0.6688522 0.6688522 0.6688522 0.6688522 0.6688522 0.6688522 0.6688522 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2097.75 TCPU 2086.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2107.90 TCPU 2096.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2108.50 TCPU 2096.98 NUMERICALLY INTEGRATED DENSITY 1049.9952146448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2110.94 TCPU 2099.41 CYC 126 ETOT(AU) -7.047455863269E+03 DETOT -8.32E-05 tst 1.11E-11 PX 1.17E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2114.27 TCPU 2102.73 DIIS TEST: 0.48843E+01 AT SCF CYCLE 126 - DIIS ACTIVE - HISTORY: 126 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2115.62 TCPU 2104.08 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7419371E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5597728E-01 AU INDIRECT ENERGY BAND GAP: 0.4957 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5597728E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2115.76 TCPU 2104.21 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0871623 8.0871623 8.0871623 8.0871623 8.0871623 8.0871623 8.0871623 6.3546568 6.3546568 6.3546568 6.3546568 6.3546568 6.3546568 6.3546568 5.7145068 5.7145068 5.7145068 5.7145068 5.7145068 5.7145068 5.7145068 8.3113702 8.3113702 8.3113702 8.3113702 8.3113702 8.3113702 8.3113702 0.7807519 0.7807519 0.7807519 0.7807519 0.7807519 0.7807519 0.7807519 0.8686408 0.8686408 0.8686408 0.8686408 0.8686408 0.8686408 0.8686408 0.8684926 0.8684926 0.8684926 0.8684926 0.8684926 0.8684926 0.8684926 5.5947627 5.5947627 5.5947627 5.5947627 5.5947627 5.5947627 5.5947627 8.2938016 8.2938016 8.2938016 8.2938016 8.2938016 8.2938016 8.2938016 7.2189274 7.2189274 7.2189274 7.2189274 7.2189274 7.2189274 7.2189274 6.0940699 6.0940699 6.0940699 6.0940699 6.0940699 6.0940699 6.0940699 6.0106911 6.0106911 6.0106911 6.0106911 6.0106911 6.0106911 6.0106911 6.3287704 6.3287704 6.3287704 6.3287704 6.3287704 6.3287704 6.3287704 6.2523453 6.2523453 6.2523453 6.2523453 6.2523453 6.2523453 6.2523453 8.3793484 8.3793484 8.3793484 8.3793484 8.3793484 8.3793484 8.3793484 0.8167656 0.8167656 0.8167656 0.8167656 0.8167656 0.8167656 0.8167656 0.7663820 0.7663820 0.7663820 0.7663820 0.7663820 0.7663820 0.7663820 0.8478154 0.8478154 0.8478154 0.8478154 0.8478154 0.8478154 0.8478154 0.8385467 0.8385467 0.8385467 0.8385467 0.8385467 0.8385467 0.8385467 0.8895232 0.8895232 0.8895232 0.8895232 0.8895232 0.8895232 0.8895232 0.8407605 0.8407605 0.8407605 0.8407605 0.8407605 0.8407605 0.8407605 0.7210121 0.7210121 0.7210121 0.7210121 0.7210121 0.7210121 0.7210121 7.2244013 7.2244013 7.2244013 7.2244013 7.2244013 7.2244013 7.2244013 5.9678270 5.9678270 5.9678270 5.9678270 5.9678270 5.9678270 5.9678270 5.2346781 5.2346781 5.2346781 5.2346781 5.2346781 5.2346781 5.2346781 7.9955648 7.9955648 7.9955648 7.9955648 7.9955648 7.9955648 7.9955648 6.3676619 6.3676619 6.3676619 6.3676619 6.3676619 6.3676619 6.3676619 5.9774642 5.9774642 5.9774642 5.9774642 5.9774642 5.9774642 5.9774642 6.3047842 6.3047842 6.3047842 6.3047842 6.3047842 6.3047842 6.3047842 8.4313277 8.4313277 8.4313277 8.4313277 8.4313277 8.4313277 8.4313277 0.7956646 0.7956646 0.7956646 0.7956646 0.7956646 0.7956646 0.7956646 0.8334460 0.8334460 0.8334460 0.8334460 0.8334460 0.8334460 0.8334460 0.8332715 0.8332715 0.8332715 0.8332715 0.8332715 0.8332715 0.8332715 0.8378292 0.8378292 0.8378292 0.8378292 0.8378292 0.8378292 0.8378292 0.8042239 0.8042239 0.8042239 0.8042239 0.8042239 0.8042239 0.8042239 0.8438941 0.8438941 0.8438941 0.8438941 0.8438941 0.8438941 0.8438941 0.6688575 0.6688575 0.6688575 0.6688575 0.6688575 0.6688575 0.6688575 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2115.78 TCPU 2104.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2125.93 TCPU 2114.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2126.53 TCPU 2114.95 NUMERICALLY INTEGRATED DENSITY 1049.9952147819 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2129.03 TCPU 2117.44 CYC 127 ETOT(AU) -7.047455568601E+03 DETOT 2.95E-04 tst 1.05E-10 PX 2.30E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2132.34 TCPU 2120.75 DIIS TEST: 0.48851E+01 AT SCF CYCLE 127 - DIIS ACTIVE - HISTORY: 127 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2133.77 TCPU 2122.16 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7418968E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 2; EIG -1.5597647E-01 AU INDIRECT ENERGY BAND GAP: 0.4956 eV BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5597647E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2133.90 TCPU 2122.30 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0871962 8.0871962 8.0871962 8.0871962 8.0871962 8.0871962 8.0871962 6.3546415 6.3546415 6.3546415 6.3546415 6.3546415 6.3546415 6.3546415 5.7144830 5.7144830 5.7144830 5.7144830 5.7144830 5.7144830 5.7144830 8.3113467 8.3113467 8.3113467 8.3113467 8.3113467 8.3113467 8.3113467 0.7807382 0.7807382 0.7807382 0.7807382 0.7807382 0.7807382 0.7807382 0.8686481 0.8686481 0.8686481 0.8686481 0.8686481 0.8686481 0.8686481 0.8684947 0.8684947 0.8684947 0.8684947 0.8684947 0.8684947 0.8684947 5.5947519 5.5947519 5.5947519 5.5947519 5.5947519 5.5947519 5.5947519 8.2938036 8.2938036 8.2938036 8.2938036 8.2938036 8.2938036 8.2938036 7.2189393 7.2189393 7.2189393 7.2189393 7.2189393 7.2189393 7.2189393 6.0940749 6.0940749 6.0940749 6.0940749 6.0940749 6.0940749 6.0940749 6.0106943 6.0106943 6.0106943 6.0106943 6.0106943 6.0106943 6.0106943 6.3287764 6.3287764 6.3287764 6.3287764 6.3287764 6.3287764 6.3287764 6.2523377 6.2523377 6.2523377 6.2523377 6.2523377 6.2523377 6.2523377 8.3793396 8.3793396 8.3793396 8.3793396 8.3793396 8.3793396 8.3793396 0.8167740 0.8167740 0.8167740 0.8167740 0.8167740 0.8167740 0.8167740 0.7663838 0.7663838 0.7663838 0.7663838 0.7663838 0.7663838 0.7663838 0.8478190 0.8478190 0.8478190 0.8478190 0.8478190 0.8478190 0.8478190 0.8385498 0.8385498 0.8385498 0.8385498 0.8385498 0.8385498 0.8385498 0.8895309 0.8895309 0.8895309 0.8895309 0.8895309 0.8895309 0.8895309 0.8407644 0.8407644 0.8407644 0.8407644 0.8407644 0.8407644 0.8407644 0.7210024 0.7210024 0.7210024 0.7210024 0.7210024 0.7210024 0.7210024 7.2244198 7.2244198 7.2244198 7.2244198 7.2244198 7.2244198 7.2244198 5.9678470 5.9678470 5.9678470 5.9678470 5.9678470 5.9678470 5.9678470 5.2346996 5.2346996 5.2346996 5.2346996 5.2346996 5.2346996 5.2346996 7.9955252 7.9955252 7.9955252 7.9955252 7.9955252 7.9955252 7.9955252 6.3676700 6.3676700 6.3676700 6.3676700 6.3676700 6.3676700 6.3676700 5.9774535 5.9774535 5.9774535 5.9774535 5.9774535 5.9774535 5.9774535 6.3047931 6.3047931 6.3047931 6.3047931 6.3047931 6.3047931 6.3047931 8.4313406 8.4313406 8.4313406 8.4313406 8.4313406 8.4313406 8.4313406 0.7956618 0.7956618 0.7956618 0.7956618 0.7956618 0.7956618 0.7956618 0.8334515 0.8334515 0.8334515 0.8334515 0.8334515 0.8334515 0.8334515 0.8332628 0.8332628 0.8332628 0.8332628 0.8332628 0.8332628 0.8332628 0.8378276 0.8378276 0.8378276 0.8378276 0.8378276 0.8378276 0.8378276 0.8042279 0.8042279 0.8042279 0.8042279 0.8042279 0.8042279 0.8042279 0.8438743 0.8438743 0.8438743 0.8438743 0.8438743 0.8438743 0.8438743 0.6688550 0.6688550 0.6688550 0.6688550 0.6688550 0.6688550 0.6688550 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2133.92 TCPU 2122.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2144.07 TCPU 2132.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2144.67 TCPU 2133.03 NUMERICALLY INTEGRATED DENSITY 1049.9952146578 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2147.16 TCPU 2135.51 CYC 128 ETOT(AU) -7.047455568600E+03 DETOT 1.10E-09 tst 5.61E-11 PX 2.13E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2150.80 TCPU 2139.14 DIIS TEST: 0.48851E+01 AT SCF CYCLE 128 - DIIS ACTIVE - HISTORY: 128 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2152.16 TCPU 2140.50 INSULATING STATE TOP OF VALENCE BANDS - BAND 525; K 1; EIG -1.7399226E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 526; K 1; EIG -1.5611340E-01 AU DIRECT ENERGY BAND GAP: 0.4865 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2152.30 TCPU 2140.63 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 8.0868315 8.0868315 8.0868315 8.0868315 8.0868315 8.0868315 8.0868315 6.3544616 6.3544616 6.3544616 6.3544616 6.3544616 6.3544616 6.3544616 5.7142777 5.7142777 5.7142777 5.7142777 5.7142777 5.7142777 5.7142777 8.3114026 8.3114026 8.3114026 8.3114026 8.3114026 8.3114026 8.3114026 0.7806412 0.7806412 0.7806412 0.7806412 0.7806412 0.7806412 0.7806412 0.8686786 0.8686786 0.8686786 0.8686786 0.8686786 0.8686786 0.8686786 0.8684846 0.8684846 0.8684846 0.8684846 0.8684846 0.8684846 0.8684846 5.5947869 5.5947869 5.5947869 5.5947869 5.5947869 5.5947869 5.5947869 8.2938227 8.2938227 8.2938227 8.2938227 8.2938227 8.2938227 8.2938227 7.2189405 7.2189405 7.2189405 7.2189405 7.2189405 7.2189405 7.2189405 6.0941145 6.0941145 6.0941145 6.0941145 6.0941145 6.0941145 6.0941145 6.0107612 6.0107612 6.0107612 6.0107612 6.0107612 6.0107612 6.0107612 6.3288145 6.3288145 6.3288145 6.3288145 6.3288145 6.3288145 6.3288145 6.2522209 6.2522209 6.2522209 6.2522209 6.2522209 6.2522209 6.2522209 8.3792011 8.3792011 8.3792011 8.3792011 8.3792011 8.3792011 8.3792011 0.8168760 0.8168760 0.8168760 0.8168760 0.8168760 0.8168760 0.8168760 0.7664585 0.7664585 0.7664585 0.7664585 0.7664585 0.7664585 0.7664585 0.8478580 0.8478580 0.8478580 0.8478580 0.8478580 0.8478580 0.8478580 0.8384879 0.8384879 0.8384879 0.8384879 0.8384879 0.8384879 0.8384879 0.8895492 0.8895492 0.8895492 0.8895492 0.8895492 0.8895492 0.8895492 0.8407723 0.8407723 0.8407723 0.8407723 0.8407723 0.8407723 0.8407723 0.7209290 0.7209290 0.7209290 0.7209290 0.7209290 0.7209290 0.7209290 7.2247914 7.2247914 7.2247914 7.2247914 7.2247914 7.2247914 7.2247914 5.9679836 5.9679836 5.9679836 5.9679836 5.9679836 5.9679836 5.9679836 5.2353157 5.2353157 5.2353157 5.2353157 5.2353157 5.2353157 5.2353157 7.9954881 7.9954881 7.9954881 7.9954881 7.9954881 7.9954881 7.9954881 6.3677432 6.3677432 6.3677432 6.3677432 6.3677432 6.3677432 6.3677432 5.9773494 5.9773494 5.9773494 5.9773494 5.9773494 5.9773494 5.9773494 6.3048989 6.3048989 6.3048989 6.3048989 6.3048989 6.3048989 6.3048989 8.4313513 8.4313513 8.4313513 8.4313513 8.4313513 8.4313513 8.4313513 0.7955641 0.7955641 0.7955641 0.7955641 0.7955641 0.7955641 0.7955641 0.8335307 0.8335307 0.8335307 0.8335307 0.8335307 0.8335307 0.8335307 0.8331226 0.8331226 0.8331226 0.8331226 0.8331226 0.8331226 0.8331226 0.8377652 0.8377652 0.8377652 0.8377652 0.8377652 0.8377652 0.8377652 0.8041982 0.8041982 0.8041982 0.8041982 0.8041982 0.8041982 0.8041982 0.8436573 0.8436573 0.8436573 0.8436573 0.8436573 0.8436573 0.8436573 0.6688693 0.6688693 0.6688693 0.6688693 0.6688693 0.6688693 0.6688693 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2152.32 TCPU 2140.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2162.45 TCPU 2150.75 ::: DIPOLE MOMENT ALONG NON PERIODIC DIRECTIONS: ::: A.U. (Y) -1.09099E-11 (Z) -4.14348E-12 ::: DEBYE 2.77301E-11 1.05317E-11 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE -1.2695846888523E+05 ::: EXT EL-SPHEROPOLE 0.0000000000000E+00 ::: BIELET ZONE E-E 9.9680480837471E+03 ::: TOTAL E-E -1.1699042080149E+05 ::: TOTAL E-N + N-E 2.2381265241665E+05 ::: TOTAL N-N -1.2013420068940E+05 ::: KINETIC ENERGY 7.0274759197318E+03 ::: PSEUDO TOTAL ENERGY -6.2844931545039E+03 ::: VIRIAL COEFFICIENT 1.0558131378675E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2163.06 TCPU 2151.35 NUMERICALLY INTEGRATED DENSITY 1049.9952123152 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2165.57 TCPU 2153.86 CYC 129 ETOT(AU) -7.047459901162E+03 DETOT -4.33E-03 tst 2.28E-08 PX 2.13E-04 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -7.0474599011624E+03 CYCLES 129 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.20000+(BECKE EXCH)*0.80000+LYP CORR TOTAL ENERGY(DFT)(AU)(129) -7.0474599011624E+03 DE-4.3E-03 tester 2.3E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 2165.57 TCPU 2153.86 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 2193.72 TCPU 2181.92 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 4313124 WARNING **** GENPOG **** COULOMB BIPO BUFFER TOO SMALL - TO AVOID I/O SET BIPOSIZE = 10495100 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 4000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 2251.35 TCPU 2239.33 D3 DISPERSION ENERGY (AU) -5.6045085788726E-01 TOTAL ENERGY + DISP (AU) -7.0480203520202E+03 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 7 2.514807573566E-02 2.359777369936E-02 -4.948252504663E-03 2 7 2.514807573566E-02 1.858167083946E-02 1.536429742057E-02 3 7 2.514807573567E-02 -4.268091595421E-04 2.410721801353E-02 4 7 2.514807573566E-02 -1.911389315609E-02 1.469691174482E-02 5 7 2.514807573562E-02 -2.340782575371E-02 -5.780468830254E-03 6 7 2.514807573568E-02 -1.007518812611E-02 -2.190503847604E-02 7 7 2.514807573564E-02 1.084427165676E-02 -2.153466736794E-02 8 6 4.031278472681E-03 7.398537639436E-03 -1.709505096964E-02 9 6 4.031278472741E-03 1.797836180926E-02 -4.874180291086E-03 10 6 4.031278472696E-03 1.502011284503E-02 1.101704756184E-02 11 6 4.031278472616E-03 7.514125539618E-04 1.861221389380E-02 12 6 4.031278472664E-03 -1.408311671626E-02 1.219200354376E-02 13 6 4.031278472676E-03 -1.831277185591E-02 -3.409034146215E-03 14 6 4.031278472683E-03 -8.752536275567E-03 -1.644299959254E-02 15 6 8.549828586943E-03 3.916928551051E-02 1.260897180220E-02 16 6 8.549828586895E-03 1.456355894546E-02 3.848534588848E-02 17 6 8.549828586814E-03 -2.100882454793E-02 3.538146956296E-02 18 6 8.549828587010E-03 -4.076113465492E-02 5.634625005614E-03 19 6 8.549828586875E-03 -2.981947899092E-02 -2.835520710599E-02 20 6 8.549828587021E-03 3.576852559720E-03 -4.099298992610E-02 21 6 8.549828586911E-03 3.427974117828E-02 -2.276221522724E-02 22 8 1.366747432923E-02 9.013316132922E-03 1.704370435152E-02 23 8 1.366747432923E-02 -7.705593950206E-03 1.767347016330E-02 24 8 1.366747432929E-02 -1.862203462344E-02 4.994752468853E-03 25 8 1.366747432921E-02 -1.551570340473E-02 -1.144511570884E-02 26 8 1.366747432927E-02 -7.257310599389E-04 -1.926657832005E-02 27 8 1.366747432918E-02 1.461073157529E-02 -1.257991448971E-02 28 8 1.366747432930E-02 1.894501532969E-02 3.579681534978E-03 29 1 -3.710952704225E-03 1.255771355198E-02 1.317378669272E-02 30 1 -3.710952704241E-03 -2.470074845360E-03 1.803173745752E-02 31 1 -3.710952704230E-03 -1.563784650381E-02 9.311422136399E-03 32 1 -3.710952704244E-03 -1.703000079096E-02 -6.420583971821E-03 33 1 -3.710952704199E-03 -5.598217133784E-03 -1.731775939322E-02 34 1 -3.710952704261E-03 1.004913820791E-02 -1.517430877365E-02 35 1 -3.710952704230E-03 1.812928751401E-02 -1.604294147990E-03 36 1 -1.958160584328E-03 -2.165147647773E-02 3.550391322402E-02 37 1 -1.958160584332E-03 -4.125755188841E-02 5.208521869036E-03 38 1 -1.958160584323E-03 -2.979584922641E-02 -2.900899268777E-02 39 1 -1.958160584333E-03 4.102735627607E-03 -4.138214407512E-02 40 1 -1.958160584327E-03 3.491187687348E-02 -2.259369693198E-02 41 1 -1.958160584336E-03 3.943166276114E-02 1.320826482836E-02 42 1 -1.958160584338E-03 1.425860233029E-02 3.906413377346E-02 43 1 -3.177121818152E-02 5.070489638941E-03 -1.399078651801E-02 44 1 -3.177121818151E-02 1.409983594457E-02 -4.758844282712E-03 45 1 -3.177121818152E-02 1.251171819971E-02 8.056604760207E-03 46 1 -3.177121818148E-02 1.502021457921E-03 1.480526609392E-02 47 1 -3.177121818153E-02 -1.063872807734E-02 1.040526008648E-02 48 1 -3.177121818153E-02 -1.476829837985E-02 -1.830118994667E-03 49 1 -3.177121818148E-02 -7.777038783955E-03 -1.268738114522E-02 50 6 3.329256939447E-02 9.115351683488E-02 -1.049614189150E-01 51 6 3.329256939441E-02 1.388954299023E-01 5.824314916895E-03 52 6 3.329256939467E-02 8.204625130307E-02 1.122242208222E-01 53 6 3.329256939460E-02 -3.658542796612E-02 1.341169994914E-01 54 6 3.329256939443E-02 -1.276675337699E-01 5.501694205533E-02 55 6 3.329256939455E-02 -1.226133827019E-01 -6.551199488950E-02 56 6 3.329256939451E-02 -2.522885360206E-02 -1.367090634813E-01 57 8 2.449877716021E-02 -9.231899793367E-02 -1.298626810004E-02 58 8 2.449877716018E-02 -4.740688048903E-02 -8.027470473876E-02 59 8 2.449877716025E-02 3.320358488790E-02 -8.711465140390E-02 60 8 2.449877716025E-02 8.881107361461E-02 -2.835548874668E-02 61 8 2.449877716026E-02 7.754201249368E-02 5.175593528339E-02 62 8 2.449877716021E-02 7.882234396304E-03 9.289408441624E-02 63 8 2.449877716014E-02 -6.771302696977E-02 6.408109328973E-02 64 7 6.717396866849E-02 4.960002814962E-03 -2.972999402817E-02 65 7 6.717396866844E-02 2.633635647709E-02 -1.465846173200E-02 66 7 6.717396866851E-02 2.788089654816E-02 1.145119122628E-02 67 7 6.717396866842E-02 8.430552851810E-03 2.893786362979E-02 68 7 6.717396866832E-02 -1.736816909400E-02 2.463373449492E-02 69 7 6.717396866865E-02 -3.008830546570E-02 1.779900848905E-03 70 7 6.717396866848E-02 -2.015133413245E-02 -2.241423443988E-02 71 6 -5.467417924679E-02 4.813682701647E-02 -4.905914334471E-02 72 6 -5.467417924673E-02 6.836880350844E-02 7.047011264251E-03 73 6 -5.467417924683E-02 3.711767648915E-02 5.784662265838E-02 74 6 -5.467417924684E-02 -2.208381798904E-02 6.508654733466E-02 75 6 -5.467417924675E-02 -6.465574709368E-02 2.331497434432E-02 76 6 -5.467417924687E-02 -5.854057989998E-02 -3.601324986598E-02 77 6 -5.467417924678E-02 -8.343162031228E-03 -6.822276239102E-02 78 6 -5.220059206810E-03 -3.850415511346E-02 -1.044544167486E-02 79 6 -5.220059206730E-03 -1.584037289277E-02 -3.661638703370E-02 80 6 -5.220059206759E-03 1.875153320085E-02 -3.521444611812E-02 81 6 -5.220059206884E-03 3.922315233280E-02 -7.295309031573E-03 82 6 -5.220059206753E-03 3.015893775160E-02 2.611734455274E-02 83 6 -5.220059206810E-03 -1.615572086858E-03 3.986310499233E-02 84 6 -5.220059206800E-03 -3.217352319213E-02 2.359113431348E-02 85 6 -1.023572222956E-02 -2.197060119295E-02 -3.754743508983E-03 86 6 -1.023572222955E-02 -1.076286910062E-02 -1.951835198790E-02 87 6 -1.023572222963E-02 8.549522947034E-03 -2.058424331807E-02 88 6 -1.023572222954E-02 2.142394983718E-02 -6.149779587727E-03 89 6 -1.023572222959E-02 1.816570553091E-02 1.291559360483E-02 90 6 -1.023572222961E-02 1.228314446974E-03 2.225526138284E-02 91 6 -1.023572222961E-02 -1.663402246848E-02 1.483626341494E-02 92 6 -5.254456692084E-03 -6.244613028905E-02 4.117738918941E-02 93 6 -5.254456692093E-03 -7.112830463482E-02 -2.314866839154E-02 94 6 -5.254456692102E-03 -2.624941483758E-02 -7.004330652682E-02 95 6 -5.254456692029E-03 3.839581972266E-02 -6.419390622463E-02 96 6 -5.254456692091E-03 7.412821890001E-02 -1.000518521799E-02 97 6 -5.254456692194E-03 5.404055730540E-02 5.171764432626E-02 98 6 -5.254456692112E-03 -6.740746166580E-03 7.449603284505E-02 99 8 -9.291122309598E-02 2.857462879733E-02 4.050755292016E-02 100 8 -9.291122309598E-02 -1.385409050365E-02 4.759659053760E-02 101 8 -9.291122309603E-02 -4.585039708342E-02 1.884442468670E-02 102 8 -9.291122309612E-02 -4.332041948180E-02 -2.409797730942E-02 103 8 -9.291122309604E-02 -8.169282434846E-03 -4.889411088247E-02 104 8 -9.291122309603E-02 3.313349090861E-02 -3.687198170301E-02 105 8 -9.291122309604E-02 4.948606979782E-02 2.915501750323E-03 106 1 -1.561215940887E-02 1.787002154882E-02 6.809587280278E-02 107 1 -1.561215940887E-02 -4.209772098866E-02 5.642842768044E-02 108 1 -1.561215940888E-02 -7.036502098468E-02 2.269225584579E-03 109 1 -1.561215940890E-02 -4.564602499437E-02 -5.359874966025E-02 110 1 -1.561215940889E-02 1.344535882594E-02 -6.910577319564E-02 111 1 -1.561215940887E-02 6.241211321496E-02 -3.257474001388E-02 112 1 -1.561215940888E-02 6.438127337805E-02 2.848573680196E-02 113 1 9.899018025210E-04 -5.509967071873E-03 1.524941627923E-02 114 1 9.899018025177E-04 -1.535788201424E-02 5.199989810229E-03 115 1 9.899018025217E-04 -1.364099855620E-02 -8.765135046323E-03 116 1 9.899018025159E-04 -1.652164959653E-03 -1.612993443679E-02 117 1 9.899018025179E-04 1.158078254951E-02 -1.134856420568E-02 118 1 9.899018025186E-04 1.609316459399E-02 1.978506340846E-03 119 1 9.899018025328E-04 8.487065458442E-03 1.381572125857E-02 120 1 2.837393080992E-04 -3.832931466003E-03 3.575335110115E-03 121 1 2.837393080943E-04 -5.185103229752E-03 -7.675215108911E-04 122 1 2.837393081010E-04 -2.632786504653E-03 -4.532418779602E-03 123 1 2.837393080868E-04 1.902072157499E-03 -4.884312262808E-03 124 1 2.837393081094E-04 5.004631689853E-03 -1.558218990282E-03 125 1 2.837393080726E-04 4.338601483885E-03 2.941244963812E-03 126 1 2.837393080664E-04 4.055158691652E-04 5.225891469682E-03 127 1 1.690128151161E-03 -7.422116421236E-03 5.380053839145E-03 128 1 1.690128151159E-03 -8.833909365663E-03 -2.448435582500E-03 129 1 1.690128151160E-03 -3.593588378831E-03 -8.433203071522E-03 130 1 1.690128151166E-03 4.352777953109E-03 -8.067596641672E-03 131 1 1.690128151163E-03 9.021413705841E-03 -1.626925391691E-03 132 1 1.690128151162E-03 6.896740934809E-03 6.038853861499E-03 133 1 1.690128151165E-03 -4.213184280484E-04 9.157252986789E-03 134 1 -6.466155908600E-02 -3.871020291455E-02 6.994523875251E-02 135 1 -6.466155908603E-02 -7.882080645053E-02 1.334528771941E-02 136 1 -6.466155908601E-02 -5.957773507784E-02 -5.330393716064E-02 137 1 -6.466155908598E-02 4.528585972777E-03 -7.981421015657E-02 138 1 -6.466155908600E-02 6.522478941961E-02 -4.622275499139E-02 139 1 -6.466155908602E-02 7.680539609024E-02 2.217537745463E-02 140 1 -6.466155908598E-02 3.054997296035E-02 7.387499838208E-02 141 1 -3.873891893107E-03 2.954284399715E-02 -2.428162740629E-02 142 1 -3.873891893109E-03 3.740380270192E-02 7.958178458265E-03 143 1 -3.873891893107E-03 1.709893507362E-02 3.420531362649E-02 144 1 -3.873891893114E-03 -1.608177941982E-02 3.469514997276E-02 145 1 -3.873891893090E-03 -3.715258600162E-02 9.058830737411E-03 146 1 -3.873891893077E-03 -3.024673754956E-02 -2.339897280963E-02 147 1 -3.873891893103E-03 -5.644788016554E-04 -3.823687257898E-02 148 1 6.656744102737E-02 -1.868180975241E-02 -3.655197668692E-02 149 1 6.656744102738E-02 1.692956825938E-02 -3.739581171599E-02 150 1 6.656744102739E-02 3.979263607160E-02 -1.007983778737E-02 151 1 6.656744102750E-02 3.269103730007E-02 2.482645958632E-02 152 1 6.656744102741E-02 9.724206659028E-04 4.103792652408E-02 153 1 6.656744102738E-02 -3.147844856343E-02 2.634699776800E-02 154 1 6.656744102742E-02 -4.022540398117E-02 -8.183757688184E-03 155 7 1.256057895662E-02 -1.008599726887E-01 9.304210534972E-02 156 7 1.256057895676E-02 -1.356284115447E-01 -2.084469813994E-02 157 7 1.256057895661E-02 -6.826589019199E-02 -1.190350187757E-01 158 7 1.256057895651E-02 5.050223884549E-02 -1.275895424016E-01 159 7 1.256057895668E-02 1.312411519746E-01 -4.006653824664E-02 160 7 1.256057895668E-02 1.131528008350E-01 7.762738641660E-02 161 7 1.256057895670E-02 9.858082770206E-03 1.368663057979E-01 162 6 7.965319716007E-02 1.083980891584E-01 -7.998662983969E-02 163 6 7.965319716009E-02 1.301211685164E-01 3.487819075319E-02 164 6 7.965319716006E-02 5.386035399342E-02 1.234790223236E-01 165 6 7.965319716001E-02 -6.295840563758E-02 1.190976315712E-01 166 6 7.965319716004E-02 -1.323682017061E-01 2.503329509675E-02 167 6 7.965319716005E-02 -1.021020420707E-01 -8.788162317167E-02 168 6 7.965319715999E-02 5.049037746090E-03 -1.346198867335E-01 169 6 -3.829146079979E-01 -2.481176612038E-01 1.109272714003E-01 170 6 -3.829146079979E-01 -2.414252644666E-01 -1.248241764193E-01 171 6 -3.829146079979E-01 -5.293471940823E-02 -2.665804734461E-01 172 6 -3.829146079978E-01 1.754167490361E-01 -2.075962367173E-01 173 6 -3.829146079979E-01 2.716758276067E-01 7.712200451133E-03 174 6 -3.829146079978E-01 1.633574668125E-01 2.172131933797E-01 175 6 -3.829146079978E-01 -6.797239837666E-02 2.631482213516E-01 176 8 3.353606197340E-01 2.090918367898E-01 -8.289384271901E-02 177 8 3.353606197339E-01 1.951756438308E-01 1.117911151570E-01 178 8 3.353606197340E-01 3.428821020974E-02 2.222950831968E-01 179 8 3.353606197339E-01 -1.524189450514E-01 1.654063195960E-01 180 8 3.353606197341E-01 -2.243515259089E-01 -1.603677633456E-02 181 8 3.353606197339E-01 -1.273428318200E-01 -1.854038525947E-01 182 8 3.353606197339E-01 6.555761194991E-02 -2.151580463015E-01 183 6 -1.447516059154E-02 1.570269974669E-02 -7.797004668218E-02 184 6 -1.447516059157E-02 7.074991033943E-02 -3.633666393510E-02 185 6 -1.447516059155E-02 7.252099541132E-02 3.265896788799E-02 186 6 -1.447516059150E-02 1.968229177981E-02 7.706173076999E-02 187 6 -1.447516059153E-02 -4.797757900751E-02 6.343543860923E-02 188 6 -1.447516059159E-02 -7.950935423797E-02 2.040967328527E-03 189 6 -1.447516059153E-02 -5.116896403190E-02 -6.089039397853E-02 190 6 1.984108434633E-02 -6.680417846104E-03 1.327813855417E-02 191 6 1.984108434623E-02 -1.454643914944E-02 3.055822988062E-03 192 6 1.984108434628E-02 -1.145869507997E-02 -9.467589615507E-03 193 6 1.984108434632E-02 2.576800995779E-04 -1.486171413496E-02 194 6 1.984108434643E-02 1.178001690834E-02 -9.064664787037E-03 195 6 1.984108434626E-02 1.443176071660E-02 3.558262031016E-03 196 6 1.984108434636E-02 6.216094351132E-03 1.350174496431E-02 197 6 3.399303430388E-03 2.559878342412E-02 -9.810443040161E-03 198 6 3.399303430395E-03 2.363069363071E-02 1.389722360666E-02 199 6 3.399303430447E-03 3.868209555010E-03 2.713999742592E-02 200 6 3.399303430430E-03 -1.880711521262E-02 1.994579962840E-02 201 6 3.399303430344E-03 -2.732029862991E-02 -2.267992109351E-03 202 6 3.399303430473E-03 -1.526073994638E-02 -2.277393953027E-02 203 6 3.399303430347E-03 8.290467179084E-03 -2.613064598110E-02 204 8 5.722121433601E-02 -6.092159033698E-03 -2.532512382915E-02 205 8 5.722121433607E-02 1.600158007819E-02 -2.055299816703E-02 206 8 5.722121433596E-02 2.604580301852E-02 -3.040456803761E-04 207 8 5.722121433609E-02 1.647700504826E-02 2.017385940493E-02 208 8 5.722121433598E-02 -5.499313792937E-03 2.546043688660E-02 209 8 5.722121433601E-02 -2.333453718244E-02 1.157478609442E-02 210 8 5.722121433601E-02 -2.359837813589E-02 -1.102691470951E-02 211 1 -1.103575201787E-02 -3.201230531919E-02 -1.115533011905E-02 212 1 -1.103575201787E-02 -1.123775761612E-02 -3.198346269051E-02 213 1 -1.103575201787E-02 1.799905078036E-02 -2.872739551228E-02 214 1 -1.103575201787E-02 3.368220682551E-02 -3.839013581235E-03 215 1 -1.103575201787E-02 2.400197413923E-02 2.394022387809E-02 216 1 -1.103575201787E-02 -3.752234624942E-03 3.369198446565E-02 217 1 -1.103575201789E-02 -2.868093418492E-02 1.807299355937E-02 218 1 1.787503835584E-02 1.918706020679E-02 1.575990623510E-02 219 1 1.787503835583E-02 -3.586544887652E-04 2.482718854150E-02 220 1 1.787503835584E-02 -1.963429503906E-02 1.519909149381E-02 221 1 1.787503835585E-02 -2.412491095830E-02 -5.874231453709E-03 222 1 1.787503835587E-02 -1.044897686746E-02 -2.252413830411E-02 223 1 1.787503835583E-02 1.109524992488E-02 -2.221290960281E-02 224 1 1.787503835583E-02 2.428452722190E-02 -5.174906909835E-03 225 1 -2.456377114337E-02 -1.315715509711E-02 2.528387504517E-03 226 1 -2.456377114337E-02 -1.018012497543E-02 -8.710254250448E-03 227 1 -2.456377114336E-02 4.627468894403E-04 -1.338989689798E-02 228 1 -2.456377114338E-02 1.075716090828E-02 -7.986674077236E-03 229 1 -2.456377114337E-02 1.295121335707E-02 3.430677222142E-03 230 1 -2.456377114336E-02 5.392737991359E-03 1.226465860017E-02 231 1 -2.456377114337E-02 -6.226579073625E-03 1.186310189884E-02 232 1 -4.299195250149E-03 9.336441732470E-03 6.331183404053E-03 233 1 -4.299195250151E-03 8.712576992669E-04 1.124695236681E-02 234 1 -4.299195250165E-03 -8.250001151883E-03 7.693536801350E-03 235 1 -4.299195250153E-03 -1.115884086632E-02 -1.653268895118E-03 236 1 -4.299195250148E-03 -5.664845809559E-03 -9.755129392983E-03 237 1 -4.299195250151E-03 4.094893683635E-03 -1.051117848956E-02 238 1 -4.299195250166E-03 1.077109471243E-02 -3.352095794577E-03 239 1 2.054245907370E-03 7.700025654228E-03 -1.053625004360E-02 240 1 2.054245907369E-03 1.303845946070E-02 -5.491219797477E-04 241 1 2.054245907381E-03 8.558667357148E-03 9.851506134913E-03 242 1 2.054245907371E-03 -2.365975831301E-03 1.283374919590E-02 243 1 2.054245907363E-03 -1.150899096173E-02 6.151917351592E-03 244 1 2.054245907371E-03 -1.198550115730E-02 -5.162433734726E-03 245 1 2.054245907371E-03 -3.436684521785E-03 -1.258936692432E-02 246 1 1.827213395998E-02 1.549272683598E-02 -5.284594407812E-03 247 1 1.827213395998E-02 1.379121946531E-02 8.817810869427E-03 248 1 1.827213395999E-02 1.704642547671E-03 1.628022471144E-02 249 1 1.827213395999E-02 -1.166556497675E-02 1.148329728963E-02 250 1 1.827213395998E-02 -1.625136413953E-02 -1.960787207794E-03 251 1 1.827213395998E-02 -8.599554637814E-03 -1.392835894501E-02 252 1 1.827213395998E-02 5.527894905101E-03 -1.540759230988E-02 253 1 -6.495852949326E-02 -9.589056657166E-03 4.664540389704E-02 254 1 -6.495852949320E-02 -4.244752431433E-02 2.158590725167E-02 255 1 -6.495852949322E-02 -4.334214039112E-02 -1.972821782650E-02 256 1 -6.495852949325E-02 -1.159924073485E-02 -4.618659249899E-02 257 1 -6.495852949323E-02 2.887812377616E-02 -3.786552098496E-02 258 1 -6.495852949323E-02 4.760967207735E-02 -1.030939853400E-03 259 1 -6.495852949324E-02 3.049016624395E-02 3.657996001514E-02 RESULTANT FORCE 7.054357098468E-13 -1.468269950067E-14 -5.680178549738E-14 ATOMIC PART SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 6.7453329E-02 2 6.3280715E-02 3 -1.3543443E-02 4 1.2691482E-02 5 2.1707060E-02 6 -4.5852168E-02 7 2.5188921E-02 8 1.0790655E-01 9 3.1998045E-02 10 3.9684633E-02 11 2.9888311E-02 12 4.3531036E-02 13 -5.7859075E-03 14 4.0194923E-02 15 3.2944999E-02 16 -1.2579767E-03 17 -5.0802870E-02 18 9.2725531E-02 19 -8.1481025E-02 20 1.8566911E-02 21 -3.8367320E-02 22 9.0841549E-02 23 2.5085988E-01 24 -2.8103840E-01 25 7.0351926E-02 26 -2.3226552E-01 27 -3.6321994E-02 28 1.8789083E-01 29 2.2038691E-02 30 -8.0830988E-02 31 -1.3353749E-01 32 1.3991322E-01 33 -1.3314146E-01 34 -5.3417175E-03 35 -8.7355301E-02 36 -3.0238137E-02 37 -1.9103674E-02 38 -4.5880746E-02 39 -1.2221780E-02 40 -6.4543112E-03 41 -1.5711526E-01 42 1.0802929E-01 43 -2.4387160E-01 44 8.1029763E-02 45 1.0591682E-01 46 -4.5893617E-02 47 5.4935334E-02 48 1.7849536E-01 49 -3.1239769E-03 50 -7.7236720E-03 51 3.9017772E-02 52 -5.2011502E-03 53 -3.8590083E-03 54 8.2479704E-03 55 -1.6595757E-03 56 -1.3811308E-02 57 1.3192949E-02 58 -1.8239401E-01 59 -1.0004941E-01 60 1.8547396E-01 61 -2.7679271E-02 62 7.7413531E-02 63 -6.4715186E-02 64 1.6301553E-01 65 -4.8400281E-02 66 -9.6714447E-02 67 2.6367051E-02 68 -2.7530697E-01 69 2.5047766E-01 70 2.1253399E-01 71 2.7491355E-01 72 -2.1155119E-01 73 -1.0442495E+00 74 -6.7971389E-01 75 3.0539292E-01 76 8.4966084E-01 77 5.1932964E-01 78 -2.1694914E-01 79 -3.9998079E-02 80 3.4456177E-02 81 -2.0554729E-01 82 5.1483895E-02 83 -2.0150614E-02 84 3.5914437E-02 85 1.1421111E-02 86 6.7155072E-02 87 -2.6700099E-02 88 1.6518167E-01 89 -1.2881437E-02 90 -6.7703745E-02 91 -4.3251598E-03 92 -8.6512408E-02 93 -2.7660609E-02 94 7.8673833E-02 95 4.7330566E-02 96 4.1716630E-02 97 -2.9180318E-02 98 -3.9521013E-02 99 8.6863666E-03 100 2.4237674E-02 101 1.7344791E-02 102 1.7766089E-02 103 5.4864749E-02 104 1.7498986E-02 105 -2.8335379E-02 106 1.5571031E-01 107 6.2038379E-02 108 -2.3037139E-02 109 1.1551024E-01 CELL PART GRADIENT WITH RESPECT TO THE CELL PARAMETER IN HARTREE/BOHR ORDER: -D/D A1X -0.475889151689E-01 SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 -1.0242950E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA_C TELAPSE 2256.42 TCPU 2244.37 INFORMATION **** optc001 **** GEOMETRY OUTPUT FILE