SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:47:19 2021
No. of days remaining = 363
Empirical Formula: Hg16 Br16 = 32 atoms
MERS=(1,2,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury bromide (Hg2Br2) (ICSD 31174)
h=-49.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -216.22118 KCAL/MOL = -904.66940 KJ/MOL
H.o.F. per unit cell = -27.02765 KCAL, for 8 unit cells, unit cell = Hg2 Br2
TOTAL ENERGY = -4037.69810 EV
ELECTRONIC ENERGY = -4793260.36401 EV
CORE-CORE REPULSION = 4789222.66591 EV
VOLUME OF UNIT CELL = 285.895 CUBIC ANGSTROMS
DENSITY = 6.517 GRAMS/CC
A = 10.482 ANGSTROMS
B = 5.384 ANGSTROMS
C = 5.072 ANGSTROMS
ALPHA = 89.601 DEGREES
BETA = 92.756 DEGREES
GAMMA = 89.650 DEGREES
VOLUME OF CLUSTER = 1143.58029 ANGSTROMS**3 = 688.680 CM**3/MOLE
GRADIENT NORM = 8.67966 = 1.53436 PER ATOM
NO. OF FILLED LEVELS = 72
IONIZATION POTENTIAL = 9.914515 EV
HOMO LUMO ENERGIES (EV) = -9.915 -1.230
MOLECULAR WEIGHT = 4487.9040
Pressure required to constrain translation vectors
Tv( 33) Pressure: 0.01 GPa
Tv( 34) Pressure: 0.06 GPa
Tv( 35) Pressure: -0.07 GPa
SCF CALCULATIONS = 81
WALL-CLOCK TIME = 19 MINUTES AND 15.744 SECONDS
COMPUTATION TIME = 19 MINUTES AND 9.887 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury bromide (Hg2Br2) (ICSD 31174)
h=-49.4 hr=crc
Hg -0.00161242 +1 -0.19424809 +1 -0.02853484 +1
Hg -2.64897292 +1 -0.20582330 +1 -0.01275118 +1
Hg -5.26287642 +1 -3.92848131 +1 -0.03822119 +1
Hg 2.56919524 +1 -3.90671552 +1 -0.07467325 +1
Br 2.48209642 +1 -0.20587325 +1 -0.01702493 +1
Br -5.12842179 +1 -0.21039840 +1 -0.00675284 +1
Br -2.78586911 +1 -3.91497355 +1 -0.05472088 +1
Br 0.08478718 +1 -3.89686745 +1 -0.08500977 +1
Hg -0.00029631 +1 3.67935962 +1 3.68404688 +1
Hg -2.64811576 +1 3.66120914 +1 3.69262033 +1
Hg -5.26325495 +1 -0.05758953 +1 3.67424409 +1
Hg 2.56778064 +1 -0.03116859 +1 3.64269049 +1
Br 2.48283615 +1 3.66646596 +1 3.69574525 +1
Br -5.12777438 +1 3.65654973 +1 3.70035231 +1
Br -2.78645564 +1 -0.04468500 +1 3.65678533 +1
Br 0.08091120 +1 -0.02044801 +1 3.62997048 +1
Hg 0.05140660 +1 3.33947836 +1 -3.63991222 +1
Hg -2.59736299 +1 3.37568198 +1 -3.67495800 +1
Hg -5.20702127 +1 -0.34639586 +1 -3.69350113 +1
Hg 2.62582344 +1 -0.37375960 +1 -3.68236212 +1
Br 2.53734143 +1 3.32976726 +1 -3.62846577 +1
Br -5.07397379 +1 3.36070432 +1 -3.65713788 +1
Br -2.72493140 +1 -0.34179228 +1 -3.69984920 +1
Br 0.14291810 +1 -0.35945210 +1 -3.69311653 +1
Hg 0.05121584 +1 7.21264174 +1 0.07730667 +1
Hg -2.59819907 +1 7.24435913 +1 0.03551540 +1
Hg -5.20727200 +1 3.52184263 +1 0.01319557 +1
Hg 2.62838963 +1 3.50276674 +1 0.03204955 +1
Br 2.53676168 +1 7.20407477 +1 0.08745683 +1
Br -5.07516254 +1 7.23066078 +1 0.05393249 +1
Br -2.72738260 +1 3.52603847 +1 0.00730419 +1
Br 0.14108861 +1 3.51316441 +1 0.01928764 +1
Tv 10.48166388 +1 -0.00304634 +1 0.00170133 +1
Tv 0.06682944 +1 7.76574332 +1 7.46031298 +1
Tv -0.48454889 +1 7.07220106 +1 -7.25541606 +1