SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:15:37 2021
No. of days remaining = 363
Empirical Formula: Pb36 I72 = 108 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) iodide (PbI2)
h=-41.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1186.76925 KCAL/MOL = -4965.44252 KJ/MOL
H.o.F. per unit cell = -32.96581 KCAL, for 36 unit cells, unit cell = Pb1 I2
TOTAL ENERGY = -19488.45538 EV
ELECTRONIC ENERGY = -47512564.38374 EV
CORE-CORE REPULSION = 47493075.92836 EV
VOLUME OF UNIT CELL = 1151.798 CUBIC ANGSTROMS
DENSITY = 5.982 GRAMS/CC
A = 4.921 ANGSTROMS
B = 54.855 ANGSTROMS
C = 4.981 ANGSTROMS
ALPHA = 83.118 DEGREES
BETA = 59.730 DEGREES
GAMMA = 84.436 DEGREES
VOLUME OF CLUSTER = 4607.19063 ANGSTROMS**3 = 2774.513 CM**3/MOLE
GRADIENT NORM = 45.34036 = 4.36288 PER ATOM
NO. OF FILLED LEVELS = 324
IONIZATION POTENTIAL = 9.172924 EV
HOMO LUMO ENERGIES (EV) = -9.173 -1.968
MOLECULAR WEIGHT = 16596.3240
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.20 GPa
Tv( 110) Pressure: 0.14 GPa
Tv( 111) Pressure: -0.09 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 21 MINUTES AND 37.268 SECONDS
COMPUTATION TIME = 21 MINUTES AND 26.298 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) iodide (PbI2)
h=-41.9 hr=crc
Pb -0.84708277 +1 -1.74041280 +1 2.52851327 +1
I -37.89805028 +1 -12.35547660 +1 0.90028388 +1
I -34.35164326 +1 -13.23158313 +1 2.96932323 +1
I -20.05624598 +1 -7.77010217 +1 1.80395287 +1
I -18.95049565 +1 -4.41535750 +1 -3.62509502 +1
I -1.02617955 +1 -3.59496561 +1 5.72077286 +1
I -32.38866112 +1 -10.29878745 +1 0.31662799 +1
I -6.38535328 +1 -2.42879141 +1 -0.21159365 +1
I -14.24365458 +1 -4.75950568 +1 1.41373565 +1
I 13.07221722 +1 0.97707957 +1 0.00229234 +1
I 2.39884920 +1 0.84418640 +1 -3.31846954 +1
I -24.40362824 +1 -6.62548060 +1 -3.03599548 +1
I -13.03352033 +1 -3.32999749 +1 -2.17171179 +1
I -25.89966497 +1 -7.99128430 +1 0.59584120 +1
I 6.98466544 +1 -0.40193187 +1 1.15061102 +1
I -7.82251104 +1 -5.00265827 +1 2.67939970 +1
I -30.80138302 +1 -8.94463447 +1 -3.23468311 +1
I 8.63404049 +1 2.36396463 +1 -4.46523567 +1
Pb -19.61882353 +1 -5.77849606 +1 -1.21376718 +1
Pb -36.98912623 +1 -11.03582418 +1 -1.46042882 +1
Pb 4.63456754 +1 0.56360551 +1 -1.56577315 +1
Pb 10.92328511 +1 2.04145485 +1 -2.80383187 +1
Pb -30.19189622 +1 -10.68086194 +1 2.08093343 +1
Pb -23.69647498 +1 -8.35923322 +1 2.36591684 +1
Pb -15.26509009 +1 -3.07456131 +1 -3.92473217 +1
Pb -8.58839349 +1 -2.09648493 +1 -1.99659421 +1
I -0.11973059 +1 -0.50666927 +1 0.07567831 +1
Pb 1.17513601 +1 -5.46200579 +1 4.89249369 +1
I -35.92385579 +1 -17.03010038 +1 3.51836558 +1
I -32.61604850 +1 -16.07427199 +1 5.45512469 +1
I -18.00315851 +1 -10.48743818 +1 4.62599717 +1
I -17.02455898 +1 -7.24797560 +1 -0.79859519 +1
I 0.61459434 +1 -6.63405599 +1 8.20658793 +1
I -30.26608384 +1 -13.96164409 +1 2.97489338 +1
I -3.98871816 +1 -6.84282151 +1 2.54081716 +1
I -12.70784996 +1 -8.47851137 +1 4.12388476 +1
I 14.15869662 +1 -1.94196252 +1 2.71436275 +1
I 3.72261866 +1 -2.05325275 +1 -0.49451986 +1
I -22.80615162 +1 -10.33588511 +1 -0.34370829 +1
I -11.14278733 +1 -7.18434172 +1 0.52637359 +1
I -24.07690436 +1 -11.80868957 +1 3.32164890 +1
I 8.14996935 +1 -3.38998600 +1 3.97478770 +1
I -6.62780077 +1 -8.06639984 +1 5.36126405 +1
I -29.00319355 +1 -12.54926566 +1 -0.67657286 +1
I 9.77696793 +1 -0.53552307 +1 -1.83031500 +1
Pb -17.46563427 +1 -9.22747944 +1 1.36244880 +1
Pb -35.71581952 +1 -15.08926807 +1 1.30557410 +1
Pb 5.87347295 +1 -3.14051993 +1 1.23198629 +1
Pb 11.74486048 +1 -1.69020058 +1 0.07141410 +1
Pb -28.00737038 +1 -14.22533892 +1 4.70444934 +1
Pb -21.83108024 +1 -12.06890292 +1 5.05174888 +1
Pb -13.34588878 +1 -6.75364821 +1 -1.25265272 +1
Pb -5.98982707 +1 -5.72042391 +1 0.59549127 +1
I 1.53496991 +1 -3.62307119 +1 2.60127547 +1
Pb 0.35933058 +1 -1.36673484 +1 7.13033517 +1
I -36.98094720 +1 -11.74385835 +1 5.73115221 +1
I -33.51096828 +1 -12.68575079 +1 7.76759263 +1
I -18.84284403 +1 -6.95738673 +1 7.03284536 +1
I -18.29844101 +1 -3.95301640 +1 1.40335417 +1
I -0.30694366 +1 -3.03178445 +1 10.08534557 +1
I -31.86379824 +1 -10.37330850 +1 4.53419853 +1
I -5.75158838 +1 -1.96333392 +1 4.55900001 +1
I -13.73441041 +1 -4.84643664 +1 5.56088742 +1
I 13.93002877 +1 1.58413967 +1 4.84291412 +1
I 3.27633335 +1 1.52393010 +1 1.62966947 +1
I -23.25109206 +1 -5.38680995 +1 2.58671212 +1
I -11.86197596 +1 -2.14001198 +1 3.40788341 +1
I -25.44653198 +1 -8.04381951 +1 4.74071066 +1
I 7.70917946 +1 0.15295049 +1 6.13584752 +1
I -6.73068314 +1 -4.33890572 +1 7.81805216 +1
I -29.59725753 +1 -7.76853847 +1 2.40417788 +1
I 9.40748321 +1 2.92389397 +1 0.34046641 +1
Pb -19.35758829 +1 -5.45706206 +1 3.59943551 +1
Pb -35.91436021 +1 -10.28316718 +1 3.50013676 +1
Pb 5.59901072 +1 1.19634656 +1 3.25097958 +1
Pb 11.66729444 +1 2.63419973 +1 2.06314612 +1
Pb -29.97074254 +1 -10.46406438 +1 6.85720478 +1
Pb -23.67911802 +1 -8.10924546 +1 7.17062685 +1
Pb -13.64163674 +1 -2.01561140 +1 1.01000574 +1
Pb -8.09849707 +1 -1.56393409 +1 2.97386401 +1
I 0.70436255 +1 -0.08075710 +1 4.47941053 +1
Pb 1.93559997 +1 -4.81698989 +1 9.97864373 +1
I -34.94692999 +1 -16.41913437 +1 8.61978352 +1
I -31.48327830 +1 -15.32701582 +1 10.49645689 +1
I -17.19263408 +1 -9.87534829 +1 9.44500643 +1
I -16.68085628 +1 -6.75776192 +1 3.77204896 +1
I 1.60992489 +1 -6.13931376 +1 12.76440559 +1
I -29.71279733 +1 -14.04619274 +1 7.11578098 +1
I -3.37674109 +1 -6.47857491 +1 7.17123368 +1
I -12.11867564 +1 -8.51865636 +1 8.24156184 +1
I 14.83951005 +1 -1.41318380 +1 7.56003426 +1
I 4.56647167 +1 -1.42382651 +1 4.17559469 +1
I -21.65922151 +1 -9.11157761 +1 5.26761871 +1
I -9.96783461 +1 -5.85303421 +1 6.10151758 +1
I -23.54008730 +1 -11.86724103 +1 7.47653290 +1
I 9.06132938 +1 -2.79301218 +1 8.75263191 +1
I -5.53589495 +1 -7.25215182 +1 10.46994881 +1
I -27.88521238 +1 -11.26557552 +1 4.91568436 +1
I 10.57144837 +1 0.06896365 +1 3.10149808 +1
Pb -16.47533498 +1 -8.54849375 +1 6.12074063 +1
Pb -35.05868335 +1 -14.58833263 +1 6.28515173 +1
Pb 6.48311450 +1 -2.54727994 +1 6.14308498 +1
Pb 12.59929965 +1 -1.09443871 +1 4.94096270 +1
Pb -28.03401632 +1 -14.09539497 +1 9.57224437 +1
Pb -21.72280323 +1 -11.89625384 +1 9.83431474 +1
Pb -11.67881477 +1 -5.84433562 +1 3.64542171 +1
Pb -5.48007008 +1 -5.28853377 +1 5.44546572 +1
I 2.67177594 +1 -3.08993248 +1 7.20164469 +1
Tv 3.63677766 +1 -7.41859278 +1 5.34688905 +1
Tv 52.39029797 +1 15.76760447 +1 -3.96825675 +1
Tv 1.63603020 +1 1.17250333 +1 9.75680388 +1