SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 02:43:07 2021 No. of days remaining = 364 Empirical Formula: N9 O27 Tl9 = 45 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Thallium(i) nitrate (TlNO3) h=-58.3 hr=crc GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -413.85862 KCAL/MOL = -1731.58447 KJ/MOL H.o.F. per unit cell = -45.98429 KCAL, for 9 unit cells, unit cell = N1 O3 Tl1 TOTAL ENERGY = -10151.16552 EV ELECTRONIC ENERGY = -27129633.51936 EV CORE-CORE REPULSION = 27119482.35384 EV VOLUME OF UNIT CELL = 666.188 CUBIC ANGSTROMS DENSITY = 5.976 GRAMS/CC A = 6.728 ANGSTROMS B = 10.638 ANGSTROMS C = 10.620 ANGSTROMS ALPHA = 118.774 DEGREES BETA = 89.557 DEGREES GAMMA = 89.571 DEGREES GRADIENT NORM = 4.82152 = 0.71875 PER ATOM NO. OF FILLED LEVELS = 117 IONIZATION POTENTIAL = 8.923463 EV HOMO LUMO ENERGIES (EV) = -8.923 0.578 MOLECULAR WEIGHT = 2397.3741 Pressure required to constrain translation vectors Tv( 46) Pressure: 0.08 GPa Tv( 47) Pressure: 0.18 GPa Tv( 48) Pressure: 0.35 GPa SCF CALCULATIONS = 14 WALL-CLOCK TIME = 3 MINUTES AND 51.639 SECONDS COMPUTATION TIME = 3 MINUTES AND 47.764 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Thallium(i) nitrate (TlNO3) h=-58.3 hr=crc Tl -4.11729863 +1 9.75478492 +1 -0.64506601 +1 Tl -3.68697808 +1 8.53253227 +1 4.79148859 +1 Tl -4.30111688 +1 4.28674939 +1 -2.68566072 +1 Tl 0.24905601 +1 2.02108346 +1 3.32201491 +1 Tl -4.15558036 +1 0.38119110 +1 -0.23870049 +1 Tl 4.20283880 +1 5.85190998 +1 2.19928260 +1 Tl -4.11563669 +1 2.66557990 +1 3.09799330 +1 Tl 0.13965019 +1 5.92756377 +1 1.54515225 +1 Tl -3.94452437 +1 6.17760132 +1 1.22543590 +1 N -1.50893304 +1 8.93558982 +1 2.08697896 +1 O -1.64092177 +1 10.16658868 +1 2.09371525 +1 O -2.19742609 +1 8.18969113 +1 2.80123729 +1 O -0.65053570 +1 8.43124168 +1 1.31111066 +1 N -6.15352209 +1 3.73468983 +1 -0.07453128 +1 O -6.74625272 +1 3.10419433 +1 -0.96278583 +1 O -6.54891100 +1 3.75908245 +1 1.09980389 +1 O -5.10244121 +1 4.35823212 +1 -0.38705361 +1 N 2.25761039 +1 2.93395309 +1 0.59830745 +1 O 3.27800967 +1 2.45209210 +1 1.10577446 +1 O 1.17953462 +1 3.00804693 +1 1.21063898 +1 O 2.32929857 +1 3.37993642 +1 -0.58052539 +1 N -2.19688337 +1 -0.62272664 +1 2.78665538 +1 O -3.23688508 +1 -0.69135050 +1 2.11946504 +1 O -2.25178331 +1 -0.86691717 +1 4.01660761 +1 O -1.10206355 +1 -0.30920787 +1 2.27378575 +1 N 2.20784514 +1 8.88850011 +1 2.96505537 +1 O 2.76167013 +1 7.86277572 +1 3.38639908 +1 O 1.19915046 +1 9.32074996 +1 3.57615146 +1 O -1.62969498 +1 8.15306833 +1 6.99653058 +1 N -6.45288258 +1 7.01140909 +1 -1.57822871 +1 O -6.26449392 +1 8.04595103 +1 -0.92339125 +1 O -7.32067470 +1 6.19550594 +1 -1.18465016 +1 O -5.79669678 +1 6.75891242 +1 -2.60944737 +1 N -2.05379873 +1 3.11392237 +1 0.41873149 +1 O -2.84273311 +1 2.33741909 +1 1.01802401 +1 O -1.33392081 +1 2.65654471 +1 -0.49137915 +1 O -1.98783194 +1 4.30485180 +1 0.73787012 +1 N -1.76733318 +1 5.28620148 +1 4.24049331 +1 O 2.25838157 +1 6.48956448 +1 0.42875328 +1 O -0.66624008 +1 5.74127012 +1 3.87220474 +1 O -2.63504226 +1 4.97815135 +1 3.41796799 +1 N -1.92897939 +1 7.07746663 +1 -1.37861232 +1 O -2.99849477 +1 7.29595206 +1 -0.75163856 +1 O -1.74419650 +1 7.65904621 +1 -2.46660558 +1 O -1.08373179 +1 6.29752068 +1 -0.93070277 +1 Tv 4.24737282 +1 1.33456263 +1 -5.04459367 +1 Tv 4.59462853 +1 7.65323040 +1 5.78695098 +1 Tv 3.89275101 +1 -9.86471127 +1 0.55822039 +1