SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 04:18:17 2021 No. of days remaining = 364 Empirical Formula: As8 Br24 = 32 atoms MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Arsenic(iii) bromide (AsBr3) h=-47 hr=scribd GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -472.92855 KCAL/MOL = -1978.73306 KJ/MOL H.o.F. per unit cell = -59.11607 KCAL, for 8 unit cells, unit cell = As1 Br3 TOTAL ENERGY = -6386.39919 EV ELECTRONIC ENERGY = -14858090.23756 EV CORE-CORE REPULSION = 14851703.83836 EV VOLUME OF UNIT CELL = 454.359 CUBIC ANGSTROMS DENSITY = 4.600 GRAMS/CC A = 11.754 ANGSTROMS B = 9.592 ANGSTROMS C = 4.031 ANGSTROMS ALPHA = 89.096 DEGREES BETA = 89.402 DEGREES GAMMA = 90.120 DEGREES VOLUME OF CLUSTER = 908.71700 ANGSTROMS**3 = 547.242 CM**3/MOLE GRADIENT NORM = 4.00429 = 0.70787 PER ATOM NO. OF FILLED LEVELS = 104 IONIZATION POTENTIAL = 9.423379 EV HOMO LUMO ENERGIES (EV) = -9.423 -2.335 MOLECULAR WEIGHT = 2517.0688 Pressure required to constrain translation vectors Tv( 33) Pressure: -0.02 GPa Tv( 34) Pressure: -0.13 GPa Tv( 35) Pressure: 0.00 GPa SCF CALCULATIONS = 5 WALL-CLOCK TIME = 3 MINUTES AND 0.237 SECONDS COMPUTATION TIME = 2 MINUTES AND 58.755 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Arsenic(iii) bromide (AsBr3) h=-47 hr=scribd As -0.06327216 +1 -0.19152657 +1 -0.13432628 +1 As -3.60538410 +1 0.71403231 +1 -3.46340680 +1 As -6.58679900 +1 -5.61540450 +1 -1.40566779 +1 As -2.78610416 +1 -4.51015153 +1 1.53571824 +1 Br -4.56377586 +1 -1.10693605 +1 -2.40410941 +1 Br 0.81437321 +1 1.62644184 +1 -1.26195519 +1 Br -2.40230830 +1 -6.76961458 +1 1.22832366 +1 Br -6.92423869 +1 -3.35234706 +1 -1.07579354 +1 Br -0.86882436 +1 -1.53309929 +1 -1.86291005 +1 Br -5.46995030 +1 1.99345889 +1 -4.04772060 +1 Br -6.09989628 +1 -6.39754072 +1 0.73589829 +1 Br -0.62380810 +1 -3.64645566 +1 1.71706284 +1 Br 1.90402004 +1 -1.30204149 +1 0.43868542 +1 Br -2.79953557 +1 1.87819198 +1 -1.61970670 +1 Br -8.79836768 +1 -6.30627911 +1 -1.66462478 +1 Br -3.35880470 +1 -3.89544581 +1 -0.63347207 +1 As 2.58219155 +1 -1.05646496 +1 -3.03126671 +1 As -0.94724021 +1 -0.14585578 +1 -6.36706679 +1 As -3.93082828 +1 -6.46801459 +1 -4.31656133 +1 As -0.12902449 +1 -5.35729735 +1 -1.36496673 +1 Br -1.88506441 +1 -1.96675590 +1 -5.29297126 +1 Br 3.47150418 +1 0.77190102 +1 -4.13503901 +1 Br 0.27519636 +1 -7.61379151 +1 -1.66179701 +1 Br -4.24560280 +1 -4.20707177 +1 -3.96047525 +1 Br 1.78966719 +1 -2.38056998 +1 -4.77726609 +1 Br -2.81874136 +1 1.13059450 +1 -6.93503087 +1 Br -3.42346330 +1 -7.26732760 +1 -2.18441411 +1 Br 2.03238117 +1 -4.48820481 +1 -1.18341361 +1 Br 4.55061993 +1 -2.16819580 +1 -2.46308029 +1 Br -0.12923879 +1 1.02511329 +1 -4.53376213 +1 Br -6.14939087 +1 -7.14588711 +1 -4.54826352 +1 Br -0.68973757 +1 -4.75149781 +1 -3.53837403 +1 Tv 1.55375491 +1 11.45541903 +1 -2.12499245 +1 Tv 7.17509240 +1 0.18658292 +1 6.36365289 +1 Tv 5.34588368 +1 -1.71199335 +1 -5.78558501 +1