SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:31:13 2021
No. of days remaining = 363
Empirical Formula: Hg36 F36 = 72 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury difluoride (HgF2)
h=-70.3 hr=hwic2002
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1953.30568 KCAL/MOL = -8172.63098 KJ/MOL
H.o.F. per unit cell = -54.25849 KCAL, for 36 unit cells, unit cell = Hg1 F1
TOTAL ENERGY = -17827.70032 EV
ELECTRONIC ENERGY = -35831384.93246 EV
CORE-CORE REPULSION = 35813557.23214 EV
VOLUME OF UNIT CELL = 130.771 CUBIC ANGSTROMS
DENSITY = 11.153 GRAMS/CC
A = 11.550 ANGSTROMS
B = 3.619 ANGSTROMS
C = 3.621 ANGSTROMS
ALPHA = 59.785 DEGREES
BETA = 89.990 DEGREES
GAMMA = 90.036 DEGREES
VOLUME OF CLUSTER = 1176.94038 ANGSTROMS**3 = 708.770 CM**3/MOLE
GRADIENT NORM = 3.77932 = 0.44540 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 7.630131 EV
HOMO LUMO ENERGIES (EV) = -7.630 -2.289
MOLECULAR WEIGHT = 7905.1824
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.00 GPa
Tv( 74) Pressure: -0.06 GPa
Tv( 75) Pressure: -0.07 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 12.066 SECONDS
COMPUTATION TIME = 11.809 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury difluoride (HgF2)
h=-70.3 hr=hwic2002
Hg 0.13667840 +1 -0.28788257 +1 -0.03159340 +1
Hg 3.24703604 +1 -4.36480963 +1 -0.06224365 +1
Hg -5.65244389 +1 -4.36222206 +1 -0.09662384 +1
F -4.75831380 +1 -0.29033154 +1 -0.05589373 +1
F 2.34575533 +1 -0.28691750 +1 -0.02510318 +1
F 0.83986914 +1 -4.55783517 +1 -0.07258266 +1
F -3.24925666 +1 -4.55825240 +1 -0.08867086 +1
Hg -2.54875349 +1 -0.28964823 +1 -0.04762825 +1
Hg 0.13583256 +1 2.89498142 +1 -1.75609165 +1
Hg 3.23241400 +1 -1.32076040 +1 -1.83491336 +1
Hg -5.63208389 +1 -1.31968377 +1 -1.87279235 +1
F -4.72122215 +1 2.85317037 +1 -1.85949050 +1
F 2.31432678 +1 2.85327153 +1 -1.83120844 +1
F 1.03956309 +1 -1.32459239 +1 -1.84523548 +1
F -3.43805357 +1 -1.32589684 +1 -1.86643500 +1
Hg -2.54228490 +1 2.89466619 +1 -1.76875896 +1
Hg 0.14091157 +1 6.05913927 +1 -3.52956629 +1
Hg 3.25250810 +1 1.78782336 +1 -3.51544148 +1
Hg -5.64654777 +1 1.78434572 +1 -3.54920808 +1
F -4.71695230 +1 6.01186475 +1 -3.62388711 +1
F 2.31845543 +1 6.01424413 +1 -3.60002562 +1
F 0.84666724 +1 1.88382831 +1 -3.68949556 +1
F -3.24513481 +1 1.88034056 +1 -3.70802753 +1
Hg -2.53593457 +1 6.05723268 +1 -3.54328038 +1
Hg 0.12558303 +1 2.85687466 +1 1.76020909 +1
Hg 3.22117566 +1 -1.35157087 +1 1.77290381 +1
Hg -5.64335428 +1 -1.35305033 +1 1.73671985 +1
F -4.73168773 +1 2.80989636 +1 1.81770001 +1
F 2.30324358 +1 2.81189543 +1 1.84970284 +1
F 1.02718048 +1 -1.35419453 +1 1.76897149 +1
F -3.44789920 +1 -1.35559876 +1 1.74746293 +1
Hg -2.55244956 +1 2.85552561 +1 1.74442761 +1
Hg 0.13459755 +1 5.99732088 +1 0.03811135 +1
Hg 3.22380514 +1 1.80102519 +1 0.00135714 +1
Hg -5.64052596 +1 1.79772851 +1 -0.03485061 +1
F -4.75877560 +1 5.99874178 +1 0.01738210 +1
F 2.34037362 +1 6.00279506 +1 0.04795372 +1
F 1.03121002 +1 1.80265234 +1 -0.00748130 +1
F -3.44581124 +1 1.80092840 +1 -0.02879110 +1
Hg -2.55362650 +1 5.99761134 +1 0.02515882 +1
Hg 0.13431700 +1 9.09997163 +1 -1.73742264 +1
Hg 3.22870559 +1 4.96560081 +1 -1.76579596 +1
Hg -5.63720525 +1 4.96232861 +1 -1.79974748 +1
F -4.72088490 +1 9.19211703 +1 -1.75679044 +1
F 2.31164483 +1 9.19268669 +1 -1.72663983 +1
F 1.03208417 +1 4.96289476 +1 -1.77476965 +1
F -3.44139178 +1 4.95964453 +1 -1.79380057 +1
Hg -2.54235190 +1 9.09924215 +1 -1.75345358 +1
Hg 0.11823148 +1 5.98116366 +1 3.60686423 +1
Hg 3.23171509 +1 1.71744320 +1 3.52067964 +1
Hg -5.66741387 +1 1.71286764 +1 3.48308061 +1
F -4.73648930 +1 5.93036883 +1 3.65898020 +1
F 2.29588449 +1 5.93141529 +1 3.69179925 +1
F 0.82561592 +1 1.81084988 +1 3.67851739 +1
F -3.26501602 +1 1.81030536 +1 3.65514398 +1
Hg -2.55886818 +1 5.97766954 +1 3.59295744 +1
Hg 0.12352537 +1 9.06214423 +1 1.88627362 +1
Hg 3.21885997 +1 4.92456066 +1 1.84104670 +1
Hg -5.64662169 +1 4.92180444 +1 1.80517308 +1
F -4.73283811 +1 9.15468083 +1 1.86031713 +1
F 2.30267359 +1 9.15600623 +1 1.89376161 +1
F 1.02290321 +1 4.92104646 +1 1.83656322 +1
F -3.44901288 +1 4.91875133 +1 1.81432155 +1
Hg -2.55355383 +1 9.06099712 +1 1.87092606 +1
Hg 0.61683131 +1 12.27033336 +1 0.10804076 +1
Hg 3.22296156 +1 8.08715382 +1 0.07323756 +1
Hg -5.64305888 +1 8.08508924 +1 0.03753709 +1
F -5.09642310 +1 12.27875495 +1 0.08130665 +1
F 2.66442618 +1 12.27916112 +1 0.11662476 +1
F 1.02638234 +1 8.09308404 +1 0.06847658 +1
F -3.44599865 +1 8.09039517 +1 0.04548465 +1
Hg -3.04949383 +1 12.26664799 +1 0.08892154 +1
Tv 11.55005755 +1 0.00285859 +1 0.04475460 +1
Tv 0.01146013 +1 9.46909896 +1 -5.30832160 +1
Tv -0.02182166 +1 9.35846984 +1 5.51479034 +1