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