SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Wed Feb 24 07:38:12 2021 No. of days remaining = 363 Empirical Formula: Hg16 F16 = 32 atoms Z=2 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Mercury fluoride (Hg2F2) (ICSD 72354) h=-105.1 hr=hwic2002 GRADIENTS WERE INITIALLY ACCEPTABLY SMALL SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -826.89951 KCAL/MOL = -3459.74756 KJ/MOL H.o.F. per unit cell = -103.36244 KCAL, for 8 unit cells, unit cell = Hg2 F2 TOTAL ENERGY = -7921.69052 EV ELECTRONIC ENERGY = -9968128.00847 EV CORE-CORE REPULSION = 9960206.31795 EV VOLUME OF UNIT CELL = 154.052 CUBIC ANGSTROMS DENSITY = 9.468 GRAMS/CC A = 11.377 ANGSTROMS B = 3.837 ANGSTROMS C = 3.808 ANGSTROMS ALPHA = 67.993 DEGREES BETA = 88.281 DEGREES GAMMA = 89.556 DEGREES VOLUME OF CLUSTER = 616.20775 ANGSTROMS**3 = 371.089 CM**3/MOLE GRADIENT NORM = 3.60519 = 0.63731 PER ATOM NO. OF FILLED LEVELS = 72 IONIZATION POTENTIAL = 7.921582 EV HOMO LUMO ENERGIES (EV) = -7.922 -1.499 MOLECULAR WEIGHT = 3513.4144 Pressure required to constrain translation vectors Tv( 33) Pressure: -0.09 GPa Tv( 34) Pressure: -0.02 GPa Tv( 35) Pressure: -0.01 GPa SCF CALCULATIONS = 1 WALL-CLOCK TIME = 3.777 SECONDS COMPUTATION TIME = 3.744 SECONDS FINAL GEOMETRY OBTAINED Z=2 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Mercury fluoride (Hg2F2) (ICSD 72354) h=-105.1 hr=hwic2002 Hg 0.07263147 +1 -0.04216167 +1 0.68954583 +1 Hg -2.62382840 +1 0.01104346 +1 0.37006327 +1 Hg -4.84300796 +1 -4.11365472 +1 0.12512386 +1 Hg 2.31228023 +1 -3.16312362 +1 0.17162493 +1 F 2.00481440 +1 -1.12576257 +1 0.53185526 +1 F -4.51646541 +1 -0.19320696 +1 -0.69475073 +1 F -2.99151868 +1 -3.12600448 +1 0.19547496 +1 F 0.61679034 +1 -4.28994229 +1 0.81192409 +1 Hg 0.09480562 +1 3.32989809 +1 1.81793556 +1 Hg -2.44323416 +1 3.50379659 +1 2.64685548 +1 Hg -5.66909318 +1 -1.30836271 +1 2.58642209 +1 Hg 3.05662137 +1 -0.29867880 +1 2.33860360 +1 F 2.01545471 +1 3.72748456 +1 2.70995341 +1 F -4.67450357 +1 3.17535472 +1 2.88546171 +1 F -3.57552666 +1 -1.02979951 +1 2.09246458 +1 F 0.95263597 +1 -0.70332725 +1 2.62353854 +1 Hg 0.04382513 +1 3.52593040 +1 -1.55355347 +1 Hg -2.64454664 +1 3.39269289 +1 -1.71498895 +1 Hg -5.52359387 +1 -1.23059190 +1 -2.27009569 +1 Hg 3.21402469 +1 -1.07691394 +1 -2.88487108 +1 F 2.19945967 +1 3.12278794 +1 -1.76428805 +1 F -5.16120242 +1 3.09713250 +1 -2.07520097 +1 F -3.54530523 +1 -1.29573276 +1 -3.02750887 +1 F 1.15303420 +1 -1.04148692 +1 -3.34212146 +1 Hg -0.10983268 +1 6.67296788 +1 0.21652165 +1 Hg -2.73681430 +1 6.22118321 +1 -0.03127106 +1 Hg -5.58166261 +1 1.67443043 +1 -0.41325391 +1 Hg 3.13721513 +1 2.10490243 +1 -0.17999953 +1 F 2.80811564 +1 7.86267540 +1 -0.43140927 +1 F -4.96146384 +1 6.66846339 +1 -0.12391797 +1 F -3.45871525 +1 1.89668501 +1 -0.40388508 +1 F 1.23328941 +1 1.86680816 +1 0.68277612 +1 Tv 11.36968163 +1 0.36216844 +1 -0.19865585 +1 Tv -0.06036372 +1 6.22432105 +1 4.48968003 +1 Tv -0.04758980 +1 6.44432083 +1 -4.05691248 +1