SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 03:31:14 2021
                                                       No. of days remaining = 364

           Empirical Formula: Sb8 Cl24  =    32 atoms

 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Antimony trichloride (SbCl3) (ICSD 8258)
 h=-91.3 hr=crc


     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -771.58563 KCAL/MOL =   -3228.31430 KJ/MOL
          H.o.F. per unit cell    =        -96.44820 KCAL, for 8 unit cells, unit cell = Sb1 Cl3
          TOTAL ENERGY            =      -7415.06550 EV
          ELECTRONIC ENERGY       =  -17496083.93421 EV
          CORE-CORE REPULSION     =   17488668.86871 EV

          VOLUME OF UNIT CELL     =        443.501 CUBIC ANGSTROMS

          DENSITY                 =          3.416 GRAMS/CC
                              A   =          6.214 ANGSTROMS
                              B   =          9.426 ANGSTROMS
                              C   =          7.605 ANGSTROMS
                            ALPHA =         95.297 DEGREES
                            BETA  =         90.056 DEGREES
                            GAMMA =         90.038 DEGREES


          VOLUME OF CLUSTER       =        887.00274 ANGSTROMS**3 =  534.165 CM**3/MOLE

          GRADIENT NORM           =          4.20992 = 0.74422 PER ATOM
          NO. OF FILLED LEVELS    =        104
          IONIZATION POTENTIAL    =         10.029089 EV
          HOMO LUMO ENERGIES (EV) =        -10.029 -1.683
          MOLECULAR WEIGHT        =       1824.8720
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:   0.10 GPa
           Tv(  34)  Pressure:   0.03 GPa
           Tv(  35)  Pressure:  -0.19 GPa
          SCF CALCULATIONS        =          7
          WALL-CLOCK TIME         =  4 MINUTES AND 34.775 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 32.603 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Antimony trichloride (SbCl3) (ICSD 8258)
 h=-91.3 hr=crc
 Sb    -0.19809708 +1   0.17797239 +1  -0.02712427 +1
 Sb     1.18620340 +1  -0.16355792 +1   4.67713317 +1
 Sb     0.17666758 +1  -4.82057054 +1  -0.06549192 +1
 Sb     1.56066457 +1  -5.17810057 +1   4.62777403 +1
 Cl    -1.49947023 +1  -0.67864127 +1   1.67102940 +1
 Cl     2.33468443 +1  -0.79956449 +1   2.78447092 +1
 Cl     1.49004330 +1  -3.97099333 +1  -1.75775589 +1
 Cl     0.41962474 +1  -4.54502386 +1   6.52706388 +1
 Cl    -0.72490029 +1  -1.39646285 +1  -1.61315199 +1
 Cl    -0.10235172 +1   1.55119811 +1   3.82010649 +1
 Cl     1.52412341 +1  -6.54437947 +1   0.67483697 +1
 Cl     3.13382233 +1  -3.50687091 +1   4.66429969 +1
 Cl     0.70500898 +1  -3.25452027 +1   1.52833235 +1
 Cl     2.85665400 +1  -6.89086672 +1   5.47659637 +1
 Cl    -1.54969558 +1   1.89998158 +1  -0.76345924 +1
 Cl    -0.38752675 +1  -1.83477465 +1   4.65128433 +1
 Sb     3.31172721 +1   0.48059895 +1  -5.15788175 +1
 Sb     4.69657335 +1   0.14012019 +1  -0.44316941 +1
 Sb     3.68211457 +1  -4.52273559 +1  -5.19193109 +1
 Sb     5.07492824 +1  -4.87216283 +1  -0.49608134 +1
 Cl     2.01007125 +1  -0.35914858 +1  -3.45276214 +1
 Cl     5.84026269 +1  -0.49575229 +1  -2.33905622 +1
 Cl     4.98917904 +1  -3.66880001 +1  -6.88737636 +1
 Cl     3.92444300 +1  -4.24976629 +1   1.40091821 +1
 Cl     2.77914096 +1  -1.09164597 +1  -6.74349217 +1
 Cl     3.40545764 +1   1.85319840 +1  -1.29926357 +1
 Cl     5.03355490 +1  -6.24184468 +1  -4.44909343 +1
 Cl     6.64827326 +1  -3.20135691 +1  -0.44162896 +1
 Cl     4.20079007 +1  -2.95187177 +1  -3.60033265 +1
 Cl     6.36132868 +1  -6.59199325 +1   0.35268737 +1
 Cl     1.96198420 +1   2.20226907 +1  -5.89745149 +1
 Cl     3.11951433 +1  -1.52777650 +1  -0.47134770 +1
 Tv     7.01061383 +1   0.60845248 +1 -10.24314523 +1
 Tv     0.84991135 +1   9.31779186 +1   1.14274750 +1
 Tv    -6.28226416 +1   0.38617688 +1  -4.26775750 +1