SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Wed Feb 24 03:10:33 2021 No. of days remaining = 363 Empirical Formula: Li32 F32 = 64 atoms MERS=(2,2,2) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Lithium fluoride (LiF) h=-147.2 hr=crc05 HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -5406.37242 KCAL/MOL = -22620.26219 KJ/MOL H.o.F. per unit cell = -168.94914 KCAL, for 32 unit cells, unit cell = Li1 F1 TOTAL ENERGY = -15272.67918 EV ELECTRONIC ENERGY = -45698504.29627 EV CORE-CORE REPULSION = 45683231.61709 EV VOLUME OF UNIT CELL = 46.384 CUBIC ANGSTROMS DENSITY = 3.714 GRAMS/CC A = 3.593 ANGSTROMS B = 3.593 ANGSTROMS C = 3.593 ANGSTROMS ALPHA = 90.000 DEGREES BETA = 90.000 DEGREES GAMMA = 90.000 DEGREES VOLUME OF CLUSTER = 371.06981 ANGSTROMS**3 = 223.463 CM**3/MOLE GRADIENT NORM = 66.70111 = 8.33764 PER ATOM NO. OF FILLED LEVELS = 128 IONIZATION POTENTIAL = 9.964904 EV HOMO LUMO ENERGIES (EV) = -9.965 2.469 MOLECULAR WEIGHT = 830.0288 SCF CALCULATIONS = 7 WALL-CLOCK TIME = 32.627 SECONDS COMPUTATION TIME = 32.047 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,2,2) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Lithium fluoride (LiF) h=-147.2 hr=crc05 Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 F 1.79649170 +1 0.0000000 +0 0.0000000 +0 1 0 0 Li 2.54062293 +0 90.0000000 +0 0.0000000 +0 1 2 0 F 3.11161490 +0 54.7356100 +0 0.0000000 +0 1 2 3 Li 2.54062293 +0 45.0000000 +0 45.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 45.0000000 +0 1 2 3 Li 2.54062293 +0 45.0000000 +0 -45.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 -45.0000000 +0 1 2 3 Li 3.59298340 +0 180.0000000 +0 0.0000000 +0 1 2 3 F 1.79649170 +0 180.0000000 +0 0.0000000 +0 1 2 3 Li 2.54062293 +0 90.0000000 +0 -45.0000000 +0 9 1 6 F 3.11161490 +0 125.2643900 +0 0.0000000 +0 1 2 3 Li 2.54062293 +0 135.0000000 +0 45.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 0.0000000 +0 9 1 6 Li 2.54062293 +0 135.0000000 +0 -45.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 -90.0000000 +0 9 1 6 Li 3.59298340 +0 90.0000000 +0 135.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 0.0000000 +0 17 1 2 Li 2.54062293 +0 90.0000000 +0 90.0000000 +0 1 2 3 F 3.11161490 +0 54.7356100 +0 90.0000000 +0 1 2 3 Li 2.54062293 +0 90.0000000 +0 -45.0000000 +0 17 1 2 F 1.79649170 +0 90.0000000 +0 -90.0000000 +0 17 1 2 Li 2.54062293 +0 45.0000000 +0 135.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 135.0000000 +0 1 2 3 Li 3.59298340 +0 90.0000000 +0 90.0000000 +0 9 1 6 F 1.79649170 +0 90.0000000 +0 180.0000000 +0 17 1 2 Li 2.54062293 +0 90.0000000 +0 45.0000000 +0 9 1 6 F 3.11161490 +0 125.2643900 +0 90.0000000 +0 1 2 3 Li 2.54062293 +0 90.0000000 +0 -135.0000000 +0 17 1 2 F 1.79649170 +0 90.0000000 +0 -90.0000000 +0 25 9 1 Li 2.54062293 +0 135.0000000 +0 135.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 90.0000000 +0 9 1 6 Li 3.59298340 +0 90.0000000 +0 -135.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 0.0000000 +0 33 1 2 Li 2.54062293 +0 90.0000000 +0 -90.0000000 +0 1 2 3 F 3.11161490 +0 54.7356100 +0 -90.0000000 +0 1 2 3 Li 2.54062293 +0 45.0000000 +0 -135.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 -135.0000000 +0 1 2 3 Li 2.54062293 +0 90.0000000 +0 45.0000000 +0 33 1 2 F 1.79649170 +0 90.0000000 +0 90.0000000 +0 33 1 2 Li 3.59298340 +0 90.0000000 +0 180.0000000 +0 9 1 6 F 1.79649170 +0 90.0000000 +0 180.0000000 +0 33 1 2 Li 2.54062293 +0 90.0000000 +0 -135.0000000 +0 9 1 6 F 3.11161490 +0 125.2643900 +0 -90.0000000 +0 1 2 3 Li 2.54062293 +0 135.0000000 +0 -135.0000000 +0 1 2 3 F 1.79649170 +0 90.0000000 +0 180.0000000 +0 9 1 6 Li 2.54062293 +0 90.0000000 +0 135.0000000 +0 33 1 2 F 1.79649170 +0 90.0000000 +0 90.0000000 +0 41 9 1 Li 3.59298340 +0 90.0000000 +0 90.0000000 +0 17 1 2 F 1.79649170 +0 90.0000000 +0 -90.0000000 +0 49 17 1 Li 2.54062293 +0 90.0000000 +0 180.0000000 +0 1 2 3 F 3.11161490 +0 54.7356100 +0 180.0000000 +0 1 2 3 Li 2.54062293 +0 90.0000000 +0 45.0000000 +0 17 1 2 F 1.79649170 +0 90.0000000 +0 90.0000000 +0 17 1 2 Li 2.54062293 +0 90.0000000 +0 -45.0000000 +0 33 1 2 F 1.79649170 +0 90.0000000 +0 -90.0000000 +0 33 1 2 Li 3.59298340 +0 90.0000000 +0 90.0000000 +0 25 9 1 F 1.79649170 +0 90.0000000 +0 90.0000000 +0 49 17 1 Li 2.54062293 +0 90.0000000 +0 135.0000000 +0 9 1 6 F 3.11161490 +0 125.2643900 +0 180.0000000 +0 1 2 3 Li 2.54062293 +0 90.0000000 +0 135.0000000 +0 17 1 2 F 1.79649170 +0 90.0000000 +0 90.0000000 +0 25 9 1 Li 2.54062293 +0 90.0000000 +0 -135.0000000 +0 33 1 2 F 1.79649170 +0 90.0000000 +0 -90.0000000 +0 41 9 1 XX 3.59298340 +0 180.0000000 +0 0.0000000 +0 9 1 6 XX 3.59298340 +0 180.0000000 +0 0.0000000 +0 17 1 2 XX 3.59298340 +0 180.0000000 +0 0.0000000 +0 33 1 2 Tv 7.18596681 +0 0.0000000 +0 0.0000000 +0 1 65 25 Tv 7.18596681 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 7.18596681 +0 0.0000000 +0 0.0000000 +0 1 67 2 2 19 1.414213562 3 2 19 1.732050808 4 2 19 2.000000000 9 2 19 4.000000000 68 2 1 6 8 10 14 16 18 22 24 26 30 2 1 32 34 38 40 42 46 48 50 54 56 2 1 58 62 64 3 1 5 7 11 13 15 19 21 23 27 29 3 1 31 35 37 39 43 45 47 51 53 55 3 1 59 61 63 3 2 6 8 11 14 16 17 18 19 21 22 3 2 24 25 26 27 29 30 32 33 34 35 3 2 38 39 40 41 42 43 46 47 48 49 3 2 50 51 53 54 55 56 57 58 59 61 3 2 62 63 64 4 1 12 20 28 36 44 52 60 4 2 20 36 52 4 3 9 10 12 14 18 34 65 66 67 5 2 7 23 37 5 3 6 13 27 39 53 5 14 7 8 11 15 21 55 9 1 17 25 33 41 49 57 65 66 67 9 2 10 65 66 67 12 2 28 44 60 13 2 15 31 45 16 3 22 30 35 36 44 50 56 64 16 14 19 20 25 28 32 40 48 49 54 57 16 14 58 62 17 3 23 24 31 47 59 61 17 14 29 33 37 38 43 45 63 26 3 41 42 46 51 52 60 68 1 69 70