SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 18:32:21 2021 No. of days remaining = 365 Empirical Formula: Sc8 F24 = 32 atoms MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Scandium(iii) trifluoride (ScF3) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -2746.67411 KCAL/MOL = -11492.08449 KJ/MOL H.o.F. per unit cell = -343.33426 KCAL, for 8 unit cells, unit cell = Sc1 F3 TOTAL ENERGY = -11566.13186 EV ELECTRONIC ENERGY = -15517372.64506 EV CORE-CORE REPULSION = 15505806.51320 EV VOLUME OF UNIT CELL = 86.128 CUBIC ANGSTROMS DENSITY = 1.966 GRAMS/CC A = 4.417 ANGSTROMS B = 4.415 ANGSTROMS C = 4.417 ANGSTROMS ALPHA = 90.104 DEGREES BETA = 89.965 DEGREES GAMMA = 89.918 DEGREES VOLUME OF CLUSTER = 689.02596 ANGSTROMS**3 = 414.941 CM**3/MOLE GRADIENT NORM = 3.64964 = 0.64517 PER ATOM NO. OF FILLED LEVELS = 96 IONIZATION POTENTIAL = 13.776424 EV HOMO LUMO ENERGIES (EV) = -13.776 -1.094 MOLECULAR WEIGHT = 815.6088 Pressure required to constrain translation vectors Tv( 33) Pressure: -0.08 GPa Tv( 34) Pressure: 0.07 GPa Tv( 35) Pressure: -0.10 GPa SCF CALCULATIONS = 5 WALL-CLOCK TIME = 44.906 SECONDS COMPUTATION TIME = 44.179 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Scandium(iii) trifluoride (ScF3) Sc -0.32099596 +1 0.11646792 +1 -0.28122276 +1 F 0.64732221 +1 -1.86298290 +1 -0.25439743 +1 F 1.64387499 +1 1.12343297 +1 -0.28580420 +1 F -0.31225810 +1 0.11249578 +1 1.92824730 +1 Sc -0.31821065 +1 0.10027386 +1 4.13674223 +1 F 0.64941996 +1 -1.88378713 +1 4.16610030 +1 F 1.64537658 +1 1.10915232 +1 4.13163493 +1 F -0.31125278 +1 0.11340927 +1 6.34556534 +1 Sc 1.62559933 +1 -3.84667163 +1 -0.22279605 +1 F 2.63710462 +1 -5.80845539 +1 -0.23967989 +1 F 3.58976462 +1 -2.83550429 +1 -0.21895105 +1 F 1.61964087 +1 -3.86724264 +1 1.98445695 +1 Sc 1.61385391 +1 -3.87079621 +1 4.19418924 +1 F 2.62213167 +1 -5.82914770 +1 4.18010641 +1 F 3.58771092 +1 -2.87499828 +1 4.20176418 +1 F 1.61591493 +1 -3.86745129 +1 6.40144149 +1 Sc 3.61506758 +1 2.12436379 +1 -0.27436921 +1 F 4.58247971 +1 0.13913461 +1 -0.25024974 +1 F 5.58285301 +1 3.12594060 +1 -0.27826600 +1 F 3.63265606 +1 2.12603576 +1 1.93464537 +1 Sc 3.61613742 +1 2.10944286 +1 4.14326925 +1 F 4.56585148 +1 0.11505193 +1 4.17259869 +1 F 5.58860725 +1 3.09801285 +1 4.14206883 +1 F 3.63067611 +1 2.12682831 +1 6.35218521 +1 Sc 5.56135029 +1 -1.83989131 +1 -0.21924161 +1 F 6.57598698 +1 -3.80240481 +1 -0.23393528 +1 F 7.52827258 +1 -0.83562144 +1 -0.20808109 +1 F 5.55671380 +1 -1.85278448 +1 1.98811455 +1 Sc 5.54866117 +1 -1.86189329 +1 4.19815553 +1 F 6.57432379 +1 -3.81666882 +1 4.18418511 +1 F 7.51548080 +1 -0.85307420 +1 4.21087016 +1 F 5.55957304 +1 -1.85552309 +1 6.40528183 +1 Tv -0.01013067 +1 0.00724716 +1 8.83348416 +1 Tv 3.97895565 +1 -7.88198020 +1 0.02365689 +1 Tv 7.87914518 +1 3.99552456 +1 0.01118749 +1