SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:01:55 2021
No. of days remaining = 363
Empirical Formula: Hg24 Cl48 = 72 atoms
MERS=(2,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury dichloride (HgCl2)
h=-53.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1297.14435 KCAL/MOL = -5427.25194 KJ/MOL
H.o.F. per unit cell = -54.04768 KCAL, for 24 unit cells, unit cell = Hg1 Cl2
TOTAL ENERGY = -13549.88348 EV
ELECTRONIC ENERGY = -33813101.60345 EV
CORE-CORE REPULSION = 33799551.71998 EV
VOLUME OF UNIT CELL = 250.050 CUBIC ANGSTROMS
DENSITY = 7.212 GRAMS/CC
A = 5.211 ANGSTROMS
B = 13.313 ANGSTROMS
C = 3.710 ANGSTROMS
ALPHA = 90.137 DEGREES
BETA = 89.934 DEGREES
GAMMA = 103.718 DEGREES
VOLUME OF CLUSTER = 1500.29793 ANGSTROMS**3 = 903.500 CM**3/MOLE
GRADIENT NORM = 15.18437 = 1.78949 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.658178 EV
HOMO LUMO ENERGIES (EV) = -10.658 -2.773
MOLECULAR WEIGHT = 6515.9040
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.05 GPa
Tv( 74) Pressure: -0.85 GPa
Tv( 75) Pressure: 0.03 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 31 MINUTES AND 5.563 SECONDS
COMPUTATION TIME = 30 MINUTES AND 56.181 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury dichloride (HgCl2)
h=-53.6 hr=crc
Hg -0.25950249 +1 0.17036475 +1 -0.01120201 +1
Hg -6.56650239 +1 -1.10028691 +1 -1.81864953 +1
Hg -2.03135693 +1 -3.27100625 +1 -0.01555663 +1
Hg 3.10008461 +1 0.60444426 +1 4.11751441 +1
Cl 0.59814989 +1 1.83924884 +1 1.49197910 +1
Cl -4.53125089 +1 -2.04746266 +1 -2.66965941 +1
Cl -3.03539256 +1 -4.85768429 +1 -1.68148802 +1
Cl 0.91967139 +1 1.63464436 +1 4.80455016 +1
Cl -1.35874552 +1 -1.42927297 +1 -1.71140620 +1
Cl -8.83968145 +1 -0.08752304 +1 -1.16362610 +1
Cl -1.05194814 +1 -1.65976647 +1 1.61712190 +1
Cl 5.25750888 +1 -0.40082649 +1 3.38197969 +1
Hg -0.17848756 +1 3.66347453 +1 -3.89116959 +1
Hg -6.48549294 +1 2.40074535 +1 -5.68286990 +1
Hg -1.93457649 +1 0.21620480 +1 -3.89971874 +1
Hg 3.17699316 +1 4.10618526 +1 0.24600503 +1
Cl 0.82182859 +1 5.24858135 +1 -2.22766624 +1
Cl -4.30997316 +1 1.36700281 +1 -6.36714230 +1
Cl -2.79258260 +1 -1.45150552 +1 -5.40353002 +1
Cl 1.13990354 +1 5.05455377 +1 1.10027203 +1
Cl -1.15567133 +1 2.05085061 +1 -5.52033634 +1
Cl -8.64554087 +1 3.40375579 +1 -4.95912479 +1
Cl -0.83694047 +1 1.81604377 +1 -2.19351035 +1
Cl 5.45346319 +1 3.08771391 +1 -0.40908165 +1
Hg 0.91792889 +1 -2.44813787 +1 -2.35152780 +1
Hg -5.38370298 +1 -3.72715827 +1 -4.15994578 +1
Hg -0.86560930 +1 -5.89218021 +1 -2.37443829 +1
Hg 4.27266592 +1 -2.01257920 +1 1.75853616 +1
Cl 1.77843545 +1 -0.78391342 +1 -0.84893962 +1
Cl -3.34953175 +1 -4.67203847 +1 -5.01896193 +1
Cl -1.85720089 +1 -7.48532563 +1 -4.03941508 +1
Cl 2.09900793 +1 -0.97997067 +1 2.45439681 +1
Cl -0.16890395 +1 -4.05539939 +1 -4.06170855 +1
Cl -7.65929796 +1 -2.70897620 +1 -3.51884849 +1
Cl 0.12167236 +1 -4.28660825 +1 -0.73832672 +1
Cl 6.43151228 +1 -3.02862281 +1 1.03997381 +1
Hg 1.00715580 +1 1.03837605 +1 -6.22832148 +1
Hg -5.30521435 +1 -0.22245405 +1 -8.03071853 +1
Hg -0.76373906 +1 -2.41396940 +1 -6.25125903 +1
Hg 4.35368011 +1 1.49144374 +1 -2.10876082 +1
Cl 2.00113025 +1 2.63440402 +1 -4.57519414 +1
Cl -3.13091799 +1 -1.25681322 +1 -8.71977619 +1
Cl -1.61559395 +1 -4.08170964 +1 -7.75913619 +1
Cl 2.31922904 +1 2.44053370 +1 -1.25664619 +1
Cl 0.02103065 +1 -0.56642381 +1 -7.86214269 +1
Cl -7.46607942 +1 0.78762852 +1 -7.30796509 +1
Cl 0.33453126 +1 -0.81037469 +1 -4.54089138 +1
Cl 6.62708282 +1 0.46752815 +1 -2.76633792 +1
Hg 2.10196568 +1 -5.07292131 +1 -4.68998745 +1
Hg -4.20417338 +1 -6.34708684 +1 -6.51590007 +1
Hg 0.32259798 +1 -8.51283651 +1 -4.71059244 +1
Hg 5.44779741 +1 -4.63544026 +1 -0.58462989 +1
Cl 2.95708874 +1 -3.40111513 +1 -3.19025469 +1
Cl -2.16756001 +1 -7.29980667 +1 -7.35826516 +1
Cl -0.67559038 +1 -10.09994478 +1 -6.37804715 +1
Cl 3.27130419 +1 -3.60279067 +1 0.10613436 +1
Cl 1.00671110 +1 -6.66630035 +1 -6.40451473 +1
Cl -6.47547166 +1 -5.32588204 +1 -5.85686013 +1
Cl 1.29704855 +1 -6.90801256 +1 -3.07393678 +1
Cl 7.61143545 +1 -5.64095512 +1 -1.30680571 +1
Hg 2.17675980 +1 -1.58257394 +1 -8.58028441 +1
Hg -4.12985355 +1 -2.84430342 +1 -10.37870887 +1
Hg 0.42391721 +1 -5.03701988 +1 -8.59026137 +1
Hg 5.52049775 +1 -1.13052553 +1 -4.44949920 +1
Cl 3.18020922 +1 0.00848783 +1 -6.92226741 +1
Cl -1.95517017 +1 -3.87748293 +1 -11.06296749 +1
Cl -0.43896474 +1 -6.68986390 +1 -10.10721581 +1
Cl 3.48449039 +1 -0.17522761 +1 -3.60336071 +1
Cl 1.19627771 +1 -3.19234164 +1 -10.21232201 +1
Cl -6.28917961 +1 -1.83623371 +1 -9.65440126 +1
Cl 1.50913687 +1 -3.42034352 +1 -6.88744837 +1
Cl 7.80154082 +1 -2.15056148 +1 -5.10706237 +1
Tv -1.63839682 +1 6.43964642 +1 -8.02828229 +1
Tv 12.58145406 +1 2.51852200 +1 3.55078143 +1
Tv 3.53338663 +1 -7.86143439 +1 -7.04353889 +1