SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 06:25:15 2021
                                                       No. of days remaining = 364

           Empirical Formula: Ba32 Cl64  =    96 atoms

 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Barium dichloride (BaCl2) (ICSD 15707)
 h=-204.3 hr=crc


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

          HEAT OF FORMATION       =      -6558.30404 KCAL/MOL =  -27439.94410 KJ/MOL
          H.o.F. per unit cell    =       -204.94700 KCAL, for 32 unit cells, unit cell = Ba1 Cl2
          TOTAL ENERGY            =     -17885.06100 EV
          ELECTRONIC ENERGY       =  -56693633.16060 EV
          CORE-CORE REPULSION     =   56675748.09961 EV

          VOLUME OF UNIT CELL     =        283.161 CUBIC ANGSTROMS

          DENSITY                 =          4.885 GRAMS/CC
                              A   =          8.879 ANGSTROMS
                              B   =          5.123 ANGSTROMS
                              C   =          6.225 ANGSTROMS
                            ALPHA =         90.092 DEGREES
                            BETA  =         89.750 DEGREES
                            GAMMA =         90.013 DEGREES


          VOLUME OF CLUSTER       =       2265.28741 ANGSTROMS**3 = 1364.187 CM**3/MOLE

          GRADIENT NORM           =          4.09224 = 0.41766 PER ATOM
          NO. OF FILLED LEVELS    =        256
          IONIZATION POTENTIAL    =          7.659861 EV
          HOMO LUMO ENERGIES (EV) =         -7.660 -2.309
          MOLECULAR WEIGHT        =       6663.5520
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:   0.04 GPa
           Tv(  98)  Pressure:  -0.02 GPa
           Tv(  99)  Pressure:  -0.06 GPa
          SCF CALCULATIONS        =         48
          WALL-CLOCK TIME         =  1 HOUR 12 MINUTES AND 18.543 SECONDS
          COMPUTATION TIME        =  1 HOUR 11 MINUTES AND 41.541 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Barium dichloride (BaCl2) (ICSD 15707)
 h=-204.3 hr=crc
 Ba     0.58300054 +1  -0.59168672 +1  -0.14180479 +1
 Ba    -0.71163753 +1   2.86277383 +1   2.09360097 +1
 Ba    -2.69417412 +1  -1.80387469 +1   2.13641731 +1
 Ba    -1.44084326 +1  -5.36347138 +1  -0.01408405 +1
 Cl     1.98711606 +1   1.61188559 +1   1.19258139 +1
 Cl    -2.13875310 +1   0.67258198 +1   0.76461241 +1
 Cl    -4.21248646 +1  -4.09032869 +1   0.99880491 +1
 Cl    -0.06019634 +1  -3.13253204 +1   1.32230268 +1
 Cl    -2.20658448 +1  -2.24006375 +1  -1.06374826 +1
 Cl     0.56317738 +1  -3.44989264 +1  -1.93388205 +1
 Cl    -0.02478715 +1  -0.31453991 +1   3.11815218 +1
 Cl     2.71695360 +1  -1.50634751 +1   2.25522644 +1
 Ba     4.82174416 +1   6.04717418 +1   3.86572269 +1
 Ba     3.55571739 +1   9.47370452 +1   6.06421855 +1
 Ba     1.46874060 +1   4.76685424 +1   6.20719644 +1
 Ba     2.78245612 +1   1.34846734 +1   4.03896829 +1
 Cl     6.25336127 +1   8.29246671 +1   5.21299367 +1
 Cl     2.08644030 +1   7.28204901 +1   4.74862456 +1
 Cl     0.03869349 +1   2.52706091 +1   4.90808952 +1
 Cl     4.21344366 +1   3.58490365 +1   5.35854858 +1
 Cl     2.03941886 +1   4.43423151 +1   2.96680783 +1
 Cl     4.77962646 +1   3.23729890 +1   2.10003109 +1
 Cl     4.28093211 +1   6.43856841 +1   7.14890518 +1
 Cl     7.02738825 +1   5.24988041 +1   6.29561622 +1
 Ba     0.36971554 +1   2.09741073 +1  -4.49922325 +1
 Ba    -0.93319085 +1   5.50537644 +1  -2.28526221 +1
 Ba    -2.88016920 +1   0.80907862 +1  -2.01902275 +1
 Ba    -1.63209373 +1  -2.62366223 +1  -4.36066418 +1
 Cl     1.77274649 +1   4.30445323 +1  -3.15992421 +1
 Cl    -2.51480775 +1   3.23974973 +1  -3.65569785 +1
 Cl    -4.41211794 +1  -1.26160853 +1  -3.50028695 +1
 Cl    -0.24926956 +1  -0.39491918 +1  -3.02000789 +1
 Cl    -2.56954169 +1   0.54292841 +1  -5.35401529 +1
 Cl     0.52977741 +1  -0.80898864 +1  -6.32927139 +1
 Cl    -0.21104788 +1   2.43890183 +1  -1.25711398 +1
 Cl     2.53163498 +1   1.24807014 +1  -2.11750439 +1
 Ba     4.61851117 +1   8.74283795 +1  -0.48683172 +1
 Ba     3.28477731 +1  12.08410867 +1   1.65553813 +1
 Ba     1.27964477 +1   7.48675257 +1   1.89752728 +1
 Ba     2.60495782 +1   4.08992053 +1  -0.32056453 +1
 Cl     6.04621386 +1  11.01039210 +1   0.87369599 +1
 Cl     1.87543567 +1   9.92055202 +1   0.35661943 +1
 Cl    -0.14042373 +1   5.27859435 +1   0.53877227 +1
 Cl     4.02350935 +1   6.30423292 +1   1.04593019 +1
 Cl     1.84997593 +1   7.13200785 +1  -1.38646290 +1
 Cl     4.56748504 +1   5.94602871 +1  -2.23816775 +1
 Cl     4.09073531 +1   9.16625288 +1   2.82442081 +1
 Cl     6.83649082 +1   7.97960538 +1   1.96786402 +1
 Ba     6.03073789 +1  -3.03514306 +1  -1.90541476 +1
 Ba     4.76610628 +1   0.48590435 +1   0.37004905 +1
 Ba     2.68695895 +1  -4.14648432 +1   0.43518506 +1
 Ba     3.95793849 +1  -7.72892134 +1  -2.02737144 +1
 Cl     7.43595649 +1  -0.82613455 +1  -0.56855687 +1
 Cl     3.38671908 +1  -1.72922461 +1  -0.96933315 +1
 Cl     1.44094384 +1  -6.55551921 +1  -0.78043753 +1
 Cl     5.39676308 +1  -5.62034530 +1  -0.34300167 +1
 Cl     3.28571335 +1  -4.66350441 +1  -2.81460550 +1
 Cl     6.00387886 +1  -5.84961155 +1  -3.67593202 +1
 Cl     5.46971024 +1  -2.69495188 +1   1.38331239 +1
 Cl     8.19300244 +1  -3.88526532 +1   0.51723439 +1
 Ba    10.20218870 +1   3.51237172 +1   2.03953755 +1
 Ba     8.95372231 +1   7.12508400 +1   4.36120446 +1
 Ba     6.93949364 +1   2.38397197 +1   4.48490158 +1
 Ba     8.27411310 +1  -1.00556953 +1   2.27211285 +1
 Cl    11.59113522 +1   5.66773749 +1   3.33279449 +1
 Cl     7.59121350 +1   4.88427299 +1   3.01579412 +1
 Cl     5.52438382 +1   0.14466874 +1   3.17824288 +1
 Cl     9.69345403 +1   1.15930906 +1   3.66826501 +1
 Cl     7.49854227 +1   2.02221497 +1   1.22084279 +1
 Cl    10.24119730 +1   0.81637082 +1   0.34912103 +1
 Cl     9.73995796 +1   4.01831537 +1   5.44607803 +1
 Cl    12.50601776 +1   2.80736485 +1   4.56815057 +1
 Ba     6.01049414 +1  -0.04455261 +1  -6.07912538 +1
 Ba     4.50702329 +1   3.14104050 +1  -4.00595461 +1
 Ba     2.50869205 +1  -1.52946029 +1  -3.70864588 +1
 Ba     3.79047323 +1  -5.25835200 +1  -5.95253486 +1
 Cl     7.36589159 +1   2.08336433 +1  -4.78648518 +1
 Cl     3.14553559 +1   0.78029751 +1  -5.44221181 +1
 Cl     1.24929818 +1  -3.71720180 +1  -5.27694153 +1
 Cl     5.19863974 +1  -2.77062463 +1  -4.86446607 +1
 Cl     3.51230379 +1  -2.09260965 +1  -7.26036036 +1
 Cl     5.29143536 +1  -2.86470840 +1  -7.82125740 +1
 Cl     5.28228778 +1   0.04843154 +1  -2.97714517 +1
 Cl     8.00642542 +1  -1.14171032 +1  -3.84089122 +1
 Ba    10.13875207 +1   6.41776636 +1  -2.18953225 +1
 Ba     8.67613618 +1   9.72948060 +1  -0.04074606 +1
 Ba     6.75061577 +1   5.09988691 +1   0.17587178 +1
 Ba     8.09588741 +1   1.68744515 +1  -1.99881945 +1
 Cl    11.60542465 +1   8.74873985 +1  -0.78527128 +1
 Cl     7.34416811 +1   7.53279324 +1  -1.36276970 +1
 Cl     5.34389375 +1   2.89338592 +1  -1.19716080 +1
 Cl     9.49623584 +1   3.94908420 +1  -0.74382258 +1
 Cl     7.32026334 +1   4.78484953 +1  -3.09474675 +1
 Cl    10.09343297 +1   3.57409364 +1  -3.96390029 +1
 Cl     9.54905547 +1   6.79176093 +1   1.05729845 +1
 Cl    12.30819519 +1   5.57656398 +1   0.15747823 +1
 Tv     8.46780889 +1  13.37074713 +1   8.05264853 +1
 Tv    -0.37902884 +1   5.45539343 +1  -8.66469185 +1
 Tv    10.96073666 +1  -4.78168064 +1  -3.46638420 +1