SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 16:35:53 2021 No. of days remaining = 365 Empirical Formula: H4 O52 Pb20 P12 = 88 atoms MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Pyromorphite (Pb5(PO4)3(OH)) h=-987 hr=guess GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -3988.96022 KCAL/MOL = -16689.80955 KJ/MOL H.o.F. per unit cell = -997.24005 KCAL, for 4 unit cells, unit cell = H1 O13 Pb5 P3 TOTAL ENERGY = -19439.70813 EV ELECTRONIC ENERGY = -55407242.47691 EV CORE-CORE REPULSION = 55387802.76878 EV VOLUME OF UNIT CELL = 642.419 CUBIC ANGSTROMS DENSITY = 6.917 GRAMS/CC A = 7.823 ANGSTROMS B = 9.739 ANGSTROMS C = 9.740 ANGSTROMS ALPHA = 120.027 DEGREES BETA = 89.978 DEGREES GAMMA = 89.973 DEGREES VOLUME OF CLUSTER = 1284.83860 ANGSTROMS**3 = 773.747 CM**3/MOLE GRADIENT NORM = 4.37641 = 0.46653 PER ATOM NO. OF FILLED LEVELS = 228 IONIZATION POTENTIAL = 7.078035 EV HOMO LUMO ENERGIES (EV) = -7.078 1.094 MOLECULAR WEIGHT = 5351.6855 Pressure required to constrain translation vectors Tv( 89) Pressure: 0.05 GPa Tv( 90) Pressure: 0.04 GPa Tv( 91) Pressure: -0.00 GPa SCF CALCULATIONS = 18 WALL-CLOCK TIME = 8 MINUTES AND 6.605 SECONDS COMPUTATION TIME = 7 MINUTES AND 47.392 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Pyromorphite (Pb5(PO4)3(OH)) h=-987 hr=guess Pb -0.04300132 +1 0.01597083 +1 0.04977585 +1 P 3.49799658 +1 -0.05522017 +1 -0.15454856 +1 O 2.19589138 +1 0.79504610 +1 -0.05633136 +1 O 3.97880641 +1 -0.18533848 +1 -1.60469042 +1 O 3.49361907 +1 -1.34936771 +1 0.59679466 +1 O 4.55942680 +1 0.89647420 +1 0.61665234 +1 Pb 2.94826864 +1 2.40159544 +1 2.37983411 +1 H 4.27556596 +1 0.46162107 +1 3.74357186 +1 O 4.73998116 +1 1.19926303 +1 3.37355341 +1 P -0.36190590 +1 3.23196542 +1 1.51630776 +1 O -0.06936458 +1 2.38063598 +1 0.24467777 +1 O 0.93370916 +1 3.67005223 +1 2.20981935 +1 O -1.03199492 +1 4.55734351 +1 0.86703176 +1 O -1.38660943 +1 2.67720285 +1 2.45507532 +1 Pb -2.15160861 +1 3.64179713 +1 -1.54493016 +1 P -0.67565705 +1 0.97830165 +1 -3.30740382 +1 O 0.31817587 +1 0.93409005 +1 -2.10799869 +1 O -1.40983923 +1 2.32275383 +1 -3.38016993 +1 O 1.51289814 +1 2.33777090 +1 5.41493721 +1 O 3.43372940 +1 3.46895684 +1 4.30785667 +1 Pb 2.61417633 +1 -0.38896431 +1 -3.54603758 +1 Pb 1.67725637 +1 2.74058016 +1 -1.33514897 +1 Pb 6.42316914 +1 -0.19037740 +1 -2.15117513 +1 Pb 4.30577142 +1 -3.53537251 +1 -0.45284338 +1 O -1.96676019 +1 -1.08507083 +1 2.82401168 +1 O -2.70656254 +1 -2.27477009 +1 -0.45558749 +1 O 0.28346979 +1 -3.33200404 +1 1.20205442 +1 O 3.83204651 +1 4.09104347 +1 1.08639707 +1 O -2.55856212 +1 0.25509969 +1 -0.37046564 +1 O 3.53395734 +1 1.64968045 +1 -4.09566446 +1 O 0.35818199 +1 -0.10010184 +1 2.58328268 +1 O -0.63552488 +1 5.17871031 +1 -2.35405842 +1 O 0.76292715 +1 -2.17203507 +1 -1.00287214 +1 Pb -1.97450419 +1 -3.60097530 +1 -2.29123526 +1 Pb 1.64388743 +1 -3.13164927 +1 3.14630349 +1 Pb -3.98453058 +1 0.18169612 +1 2.65453264 +1 P -0.67176886 +1 -0.64890835 +1 3.51963257 +1 O -0.96330813 +1 0.20367684 +1 4.79035873 +1 O -5.77454791 +1 1.38598136 +1 1.66510292 +1 H -5.30996978 +1 2.12424926 +1 1.29665317 +1 P -3.45089819 +1 -0.93572329 +1 -0.52984450 +1 O -4.43908064 +1 -0.89570742 +1 -1.73273903 +1 P 0.76166882 +1 -3.46483364 +1 -0.24852575 +1 O -3.23349979 +1 1.78876192 +1 5.08523255 +1 Pb 3.79807110 +1 6.09308736 +1 -3.03912879 +1 P 7.34241703 +1 6.02386054 +1 -3.24596184 +1 O 6.03867447 +1 6.87321039 +1 -3.15122146 +1 O 7.82358060 +1 5.89046602 +1 -4.69605612 +1 O 7.33489256 +1 4.73054076 +1 -2.49358198 +1 O 8.40362906 +1 6.97658612 +1 -2.47694521 +1 Pb 6.79193227 +1 8.48420197 +1 -0.71275511 +1 H 8.12371994 +1 6.55239565 +1 0.64677625 +1 O 8.58899427 +1 7.28949106 +1 0.27641823 +1 P 3.48000604 +1 9.31181835 +1 -1.57411497 +1 O 3.77489948 +1 8.45833789 +1 -2.84454862 +1 O 4.77510925 +1 9.74988523 +1 -0.87953295 +1 O 2.81291387 +1 10.63769983 +1 -2.22542810 +1 O 2.45327357 +1 8.75790663 +1 -0.63745415 +1 Pb 1.69413313 +1 9.72379421 +1 -4.63840653 +1 P 3.16611046 +1 7.05830506 +1 -6.39913178 +1 O 4.15776361 +1 7.01539958 +1 -5.19758629 +1 O 2.42990325 +1 8.40221209 +1 -6.47196263 +1 O 5.35521228 +1 8.41727277 +1 2.32387344 +1 O 7.27495326 +1 9.55155255 +1 1.21651000 +1 Pb 6.46086368 +1 5.69382335 +1 -6.63849278 +1 Pb 5.52058728 +1 8.81732851 +1 -4.42487392 +1 Pb 10.26595325 +1 5.88881017 +1 -5.24140536 +1 Pb 8.14427351 +1 2.53435559 +1 -3.53699223 +1 O 1.87253340 +1 4.98213194 +1 -0.26178790 +1 O 1.13384475 +1 3.79371996 +1 -3.53646093 +1 O 4.12031953 +1 2.73803176 +1 -1.88018075 +1 O 7.67852422 +1 10.17063554 +1 -2.00305711 +1 O 1.27697202 +1 6.32446795 +1 -3.45353938 +1 O 7.38085778 +1 7.73030310 +1 -7.18920017 +1 O 4.19676267 +1 5.96940971 +1 -0.49974076 +1 O 3.20957536 +1 11.26029448 +1 -5.44767814 +1 O 4.60110823 +1 3.89385965 +1 -4.08636688 +1 Pb 1.86432118 +1 2.46360453 +1 -5.37333251 +1 Pb 5.47932917 +1 2.93115286 +1 0.06204461 +1 Pb -0.14664378 +1 6.24581085 +1 -0.42621229 +1 P 3.16717404 +1 5.41863656 +1 0.43519711 +1 O 2.87221333 +1 6.27211182 +1 1.70525275 +1 O -1.94535643 +1 7.44232884 +1 -1.41431701 +1 H -1.47728143 +1 8.17657146 +1 -1.78670762 +1 P 0.38758186 +1 5.13151378 +1 -3.61162170 +1 O -0.60071392 +1 5.16982224 +1 -4.81483027 +1 P 4.59950079 +1 2.60258646 +1 -3.33060370 +1 O 0.60515271 +1 7.85657789 +1 2.00683990 +1 Tv 7.68501817 +1 12.14837624 +1 -6.17496224 +1 Tv -8.38561387 +1 3.56229015 +1 -3.43951656 +1 Tv 5.29498603 +1 -6.10720630 +1 -5.43449875 +1