SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:01:56 2021
No. of days remaining = 363
Empirical Formula: Pb16 Br32 = 48 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) bromide (PbBr2)
h=-66.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -838.44020 KCAL/MOL = -3508.03381 KJ/MOL
H.o.F. per unit cell = -52.40251 KCAL, for 16 unit cells, unit cell = Pb1 Br2
TOTAL ENERGY = -8627.62167 EV
ELECTRONIC ENERGY = -22096204.56958 EV
CORE-CORE REPULSION = 22087576.94791 EV
VOLUME OF UNIT CELL = 322.212 CUBIC ANGSTROMS
DENSITY = 7.566 GRAMS/CC
A = 4.974 ANGSTROMS
B = 8.860 ANGSTROMS
C = 7.315 ANGSTROMS
ALPHA = 89.386 DEGREES
BETA = 89.883 DEGREES
GAMMA = 91.680 DEGREES
VOLUME OF CLUSTER = 1288.84719 ANGSTROMS**3 = 776.161 CM**3/MOLE
GRADIENT NORM = 4.67820 = 0.67524 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.625334 EV
HOMO LUMO ENERGIES (EV) = -9.625 -1.737
MOLECULAR WEIGHT = 5872.1280
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.02 GPa
Tv( 50) Pressure: 0.07 GPa
Tv( 51) Pressure: 0.01 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 10 MINUTES AND 1.495 SECONDS
COMPUTATION TIME = 9 MINUTES AND 57.647 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) bromide (PbBr2)
h=-66.6 hr=crc
Pb -0.16130743 +1 0.21438098 +1 0.05725821 +1
Pb -1.03029843 +1 -3.92045374 +1 1.63551459 +1
Pb -5.89297005 +1 -2.67263727 +1 1.72694362 +1
Br -5.51283680 +1 -0.84760590 +1 -0.65248285 +1
Br 2.51839584 +1 0.79317976 +1 -1.15125581 +1
Br -2.67979623 +1 1.00068897 +1 -1.47592242 +1
Br -3.70005378 +1 -4.49399468 +1 2.82483128 +1
Br -2.38497184 +1 2.11631526 +1 1.91663119 +1
Br -2.62964382 +1 -1.58442038 +1 1.09050919 +1
Br -8.30825924 +1 -2.84403561 +1 0.16963077 +1
Br 1.44088467 +1 -2.11893624 +1 0.57386511 +1
Pb -4.80285689 +1 1.96291577 +1 0.38373540 +1
Pb 2.40291647 +1 1.07147409 +1 -4.13877853 +1
Pb 1.50197559 +1 -3.04339723 +1 -2.54924713 +1
Pb -3.34516521 +1 -1.81161913 +1 -2.47531937 +1
Br -2.97825637 +1 0.01051954 +1 -4.84539714 +1
Br 5.10319181 +1 1.61186944 +1 -5.32857479 +1
Br -0.13963061 +1 1.85435474 +1 -5.64991543 +1
Br -1.17358363 +1 -3.63716598 +1 -1.35653522 +1
Br 0.12258774 +1 3.00347462 +1 -2.30020627 +1
Br -0.10033481 +1 -0.73179729 +1 -3.11722915 +1
Br -5.75351797 +1 -1.99415422 +1 -4.04141472 +1
Br 3.97779401 +1 -1.27012076 +1 -3.58116288 +1
Pb -2.30614588 +1 2.85055066 +1 -3.83184433 +1
Pb 2.12435541 +1 6.68065953 +1 2.74121213 +1
Pb 1.17271987 +1 2.48627766 +1 4.24084624 +1
Pb -3.68343629 +1 3.80272092 +1 4.35641531 +1
Br -3.27789701 +1 5.62347895 +1 1.99506600 +1
Br 4.81370294 +1 7.27198217 +1 1.54528079 +1
Br -0.41110117 +1 7.44283208 +1 1.19314678 +1
Br -1.52024590 +1 1.93405535 +1 5.42954174 +1
Br -0.11984086 +1 8.56280020 +1 4.59383334 +1
Br -0.33279081 +1 4.87435877 +1 3.76309066 +1
Br -6.11238768 +1 3.63931553 +1 2.80812224 +1
Br 3.65544655 +1 4.31198551 +1 3.20064483 +1
Pb -2.54619305 +1 8.40162901 +1 3.05279670 +1
Pb 4.68786876 +1 7.53651698 +1 -1.45769882 +1
Pb 3.72011003 +1 3.36393377 +1 0.06636146 +1
Pb -1.12355093 +1 4.67330820 +1 0.15842551 +1
Br -0.72577079 +1 6.49726898 +1 -2.18718659 +1
Br 7.39117164 +1 8.09194428 +1 -2.63503826 +1
Br 2.13806195 +1 8.28374187 +1 -2.98561452 +1
Br 1.01269576 +1 2.78581322 +1 1.24494661 +1
Br 2.40668949 +1 9.43352794 +1 0.37983405 +1
Br 2.20332791 +1 5.72829478 +1 -0.42745308 +1
Br -3.55294827 +1 4.49931769 +1 -1.38658437 +1
Br 6.19910767 +1 5.16286619 +1 -0.95132624 +1
Pb -0.03242843 +1 9.31805851 +1 -1.15239769 +1
Tv 5.08801496 +1 1.70831810 +1 -8.37602854 +1
Tv 7.01658290 +1 -3.86731773 +1 3.78192134 +1
Tv 4.44902509 +1 12.89225021 +1 5.29645439 +1