SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 21:22:45 2021
                                                       No. of days remaining = 364

           Empirical Formula: Au36 I36  =    72 atoms

 MERS=(1,3,3) PDBOUT  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Gold(i) iodide (AuI) (ICSD 24619)
 h=0 hr=crc


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

          HEAT OF FORMATION       =        -44.66113 KCAL/MOL =    -186.86219 KJ/MOL
          H.o.F. per unit cell    =         -1.24059 KCAL, for 36 unit cells, unit cell = Au1 I1
          TOTAL ENERGY            =     -32752.86434 EV
          ELECTRONIC ENERGY       =  -53308764.91927 EV
          CORE-CORE REPULSION     =   53276012.05493 EV

          VOLUME OF UNIT CELL     =        347.378 CUBIC ANGSTROMS

          DENSITY                 =          6.193 GRAMS/CC
                              A   =         22.254 ANGSTROMS
                              B   =          3.989 ANGSTROMS
                              C   =          3.990 ANGSTROMS
                            ALPHA =         89.982 DEGREES
                            BETA  =         90.915 DEGREES
                            GAMMA =         78.801 DEGREES


          VOLUME OF CLUSTER       =       3126.39981 ANGSTROMS**3 = 1882.761 CM**3/MOLE

          GRADIENT NORM           =          4.84562 = 0.57106 PER ATOM
          NO. OF FILLED LEVELS    =        324
          IONIZATION POTENTIAL    =          8.083161 EV
          HOMO LUMO ENERGIES (EV) =         -8.083 -4.338
          MOLECULAR WEIGHT        =      11659.3560
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:  -0.01 GPa
           Tv(  74)  Pressure:  -0.00 GPa
           Tv(  75)  Pressure:  -0.00 GPa
          SCF CALCULATIONS        =         53
          WALL-CLOCK TIME         =  1 HOUR  3 MINUTES AND 16.524 SECONDS
          COMPUTATION TIME        =  1 HOUR  2 MINUTES AND 51.707 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,3,3) PDBOUT  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Gold(i) iodide (AuI) (ICSD 24619)
 h=0 hr=crc
 Au     1.33929467 +1   0.09442934 +1   0.25945116 +1
 Au    -9.33404894 +1  -1.58313092 +1  -0.98287506 +1
 Au    -8.78397253 +1  -3.94407380 +1  -4.23798311 +1
 Au     2.97087281 +1   1.00941697 +1   3.06237295 +1
  I     6.63904560 +1   1.27955861 +1  -1.39857006 +1
  I   -12.11742445 +1  -1.50719418 +1  -1.69486424 +1
  I    -1.53807594 +1  -0.09980699 +1   0.13636264 +1
  I    -4.30365518 +1  -0.27914819 +1  -3.36755012 +1
 Au     2.58620098 +1   5.74808990 +1  -1.93801965 +1
 Au    -8.70699653 +1   1.74851411 +1  -4.70071207 +1
 Au    -7.09086235 +1  -1.07076614 +1  -3.42264982 +1
 Au     2.28605065 +1   3.73319322 +1   1.03907331 +1
  I     6.13811862 +1   4.16739381 +1  -4.11593875 +1
  I   -11.57030534 +1   1.45247137 +1  -4.41800493 +1
  I    -1.22011846 +1   2.85274860 +1  -2.46035034 +1
  I    -4.41321298 +1   2.34859211 +1  -6.37457942 +1
 Au     1.44895916 +1   6.74058336 +1  -5.09760383 +1
 Au    -6.82870086 +1   4.59509577 +1  -9.73397975 +1
 Au    -7.02193643 +1   1.99164226 +1  -7.60822674 +1
 Au     1.22437794 +1   8.96336389 +1  -2.33343663 +1
  I     6.92005901 +1   7.03126290 +1  -6.83535190 +1
  I   -11.42438847 +1   4.16339949 +1  -7.30704924 +1
  I    -1.30558751 +1   5.83437575 +1  -5.13201988 +1
  I    -4.17689688 +1   5.40043672 +1  -8.91311279 +1
 Au     4.09249320 +1   0.09161414 +1  -1.85655700 +1
 Au    -5.94089040 +1  -3.50510202 +1  -5.80011304 +1
 Au    -5.98872583 +1  -6.37036586 +1  -3.90822647 +1
 Au     3.91843768 +1  -1.86744185 +1   1.02620721 +1
  I     7.21058963 +1  -1.41923212 +1  -4.44479951 +1
  I   -11.61104644 +1  -4.19840504 +1  -4.60235224 +1
  I    -0.92229502 +1  -2.63683100 +1  -2.88804938 +1
  I    -3.16611106 +1  -2.96416872 +1  -6.18934184 +1
 Au     2.40880339 +1   0.50018921 +1  -4.81398094 +1
 Au    -8.16184357 +1  -1.09545598 +1  -6.65529613 +1
 Au    -7.56030100 +1  -3.69581524 +1  -8.79533801 +1
 Au     1.65168067 +1   2.48243118 +1  -2.13746038 +1
  I     6.90346968 +1   1.59173979 +1  -7.08122832 +1
  I   -10.99364207 +1  -1.28306883 +1  -7.26110215 +1
  I    -0.42270863 +1   0.35750949 +1  -5.50107226 +1
  I    -3.50584595 +1  -0.36619848 +1  -9.16745576 +1
 Au     1.72991374 +1   4.52761861 +1  -7.78037947 +1
 Au    -8.58312980 +1   1.75826064 +1 -10.64905447 +1
 Au    -6.34863286 +1  -0.61060034 +1  -9.71564118 +1
 Au     3.31878497 +1   3.93178993 +1  -4.78788738 +1
  I     7.38594262 +1   4.36637257 +1  -9.84518627 +1
  I   -11.36418846 +1   1.34475600 +1 -10.23285187 +1
  I    -0.79048553 +1   3.25013707 +1  -8.22069493 +1
  I    -3.02181417 +1   2.68535037 +1 -11.68979639 +1
 Au     2.81602024 +1  -5.12813470 +1  -4.45485338 +1
 Au    -7.85035279 +1  -6.34132743 +1  -6.70878203 +1
 Au    -5.29224163 +1  -8.48749652 +1  -6.74514241 +1
 Au     1.84711371 +1  -2.22752422 +1  -2.35435239 +1
  I     7.56085323 +1  -4.28211884 +1  -7.15245369 +1
  I   -10.60364734 +1  -6.94022001 +1  -7.36084562 +1
  I     0.22322599 +1  -5.29528478 +1  -5.70729187 +1
  I    -2.97362997 +1  -5.98355804 +1  -8.87485575 +1
 Au     3.20615567 +1  -1.27576962 +1  -7.68580801 +1
 Au    -5.72277116 +1  -3.44851587 +1 -11.60141591 +1
 Au    -5.72100742 +1  -6.54901796 +1  -9.63762292 +1
 Au     4.44223187 +1  -2.22095751 +1  -4.53639294 +1
  I     7.57797984 +1  -1.30939047 +1  -9.77068465 +1
  I   -10.17971824 +1  -4.03580590 +1 -10.01937504 +1
  I     0.55827362 +1  -2.24454184 +1  -8.34610855 +1
  I    -2.83553173 +1  -3.28669672 +1 -11.78361177 +1
 Au     4.50026722 +1   4.26703794 +1  -9.89479848 +1
 Au    -7.50701155 +1  -0.70112599 +1 -12.93403830 +1
 Au    -6.31289452 +1  -3.30352754 +1 -15.01124953 +1
 Au     4.04063812 +1   1.98576989 +1  -7.46500107 +1
  I     8.20989592 +1   1.57998834 +1 -12.56082658 +1
  I   -10.32401681 +1  -1.37650945 +1 -13.04093665 +1
  I     0.71575793 +1   0.70443924 +1 -10.99228059 +1
  I    -2.33354229 +1  -0.18284156 +1 -14.33348291 +1
 Tv    21.39014604 +1   6.11096385 +1   0.59977689 +1
 Tv     0.20178746 +1   8.57656583 +1  -8.34315981 +1
 Tv     2.38031904 +1  -8.20529275 +1  -8.38254248 +1