SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Mon Feb 22 23:05:58 2021
                                                       No. of days remaining = 365

           Empirical Formula: C24 H72 N8 O8 Al8  =   120 atoms

 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 ((N-Methyl-N-(nitroso-O')-hydroxylamido-O)-dimethyl-aluminium-O')-trimethyl-alumnium (ALMEAL)



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

          HEAT OF FORMATION       =       -562.98066 KCAL/MOL =   -2355.51107 KJ/MOL
          H.o.F. per unit cell    =        -70.37258 KCAL, for 8 unit cells, unit cell = C3 H9 N1 O1 Al1
          TOTAL ENERGY            =      -8301.55712 EV
          ELECTRONIC ENERGY       =  -20908516.19583 EV
          CORE-CORE REPULSION     =   20900214.63871 EV

          VOLUME OF UNIT CELL     =        629.233 CUBIC ANGSTROMS

          DENSITY                 =          1.078 GRAMS/CC
                              A   =          9.561 ANGSTROMS
                              B   =          9.073 ANGSTROMS
                              C   =          7.402 ANGSTROMS
                            ALPHA =         83.595 DEGREES
                            BETA  =         89.922 DEGREES
                            GAMMA =         80.520 DEGREES


          VOLUME OF CLUSTER       =       1258.46567 ANGSTROMS**3 =  757.865 CM**3/MOLE

          GRADIENT NORM           =          9.22613 = 0.84223 PER ATOM
          NO. OF FILLED LEVELS    =        140
          IONIZATION POTENTIAL    =          8.969913 EV
          HOMO LUMO ENERGIES (EV) =         -8.970  0.007
          MOLECULAR WEIGHT        =        816.7339
           Pressure required to constrain translation vectors
           Tv( 121)  Pressure:   0.15 GPa
           Tv( 122)  Pressure:  -0.01 GPa
           Tv( 123)  Pressure:   0.50 GPa
          SCF CALCULATIONS        =         26
          WALL-CLOCK TIME         =  6 MINUTES AND 44.812 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND 41.052 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 ((N-Methyl-N-(nitroso-O')-hydroxylamido-O)-dimethyl-aluminium-O')-trimethyl-alumnium (ALMEAL)

 Al    -0.51131363 +1  -0.94216590 +1  -0.99779433 +1
 Al     3.02794673 +1  -0.43854435 +1  -0.40086540 +1
  O     3.53121815 +1   1.56775050 +1  -0.53267718 +1
  O     1.52530811 +1   0.76432597 +1   0.62708050 +1
  C    -0.87274638 +1   0.59561929 +1  -2.26071926 +1
  C    -1.26139054 +1  -0.54740404 +1   0.96608319 +1
  C     1.38958952 +1  -1.82946925 +1  -0.96854857 +1
  C     3.69460484 +1  -1.23988351 +1   1.39632271 +1
  C     4.14321969 +1  -0.77818768 +1  -2.09202002 +1
  C     3.20194885 +1   3.83582559 +1   0.01089804 +1
  N     2.74188973 +1   2.45782291 +1   0.09037674 +1
  N     1.69174745 +1   2.04309083 +1   0.68839788 +1
 Al     4.61305869 +1  -6.76639639 +1  -3.31623368 +1
 Al     0.96786052 +1  -7.08195812 +1  -3.89036597 +1
  O     0.32173350 +1  -9.05191077 +1  -3.68335207 +1
  O     2.42564385 +1  -8.39565374 +1  -4.76549538 +1
  C     4.71817372 +1  -8.34615098 +1  -2.06756270 +1
  C     5.34385550 +1  -7.08036576 +1  -5.28697751 +1
  C     2.71924281 +1  -5.80735461 +1  -3.49762044 +1
  C     0.21997963 +1  -6.38083391 +1  -5.69865622 +1
  C    -0.18809592 +1  -6.63977095 +1  -2.23978061 +1
  C     0.59731999 +1 -11.36480137 +1  -4.07487496 +1
  N     1.10825390 +1 -10.00950342 +1  -4.20616733 +1
  N     2.20475290 +1  -9.66899393 +1  -4.76536635 +1
  H    -0.47321699 +1  -0.18302324 +1  -2.98113568 +1
  H    -1.50672788 +1   1.32517338 +1  -2.69358394 +1
  H    -0.01185607 +1   1.00268709 +1  -1.64186043 +1
  H    -0.21278495 +1  -0.95095121 +1   1.16967152 +1
  H    -1.84953736 +1  -0.50183342 +1   1.92070973 +1
  H    -1.21044289 +1   0.46938198 +1   0.45556147 +1
  H     2.42351960 +1  -2.30466902 +1  -0.90876275 +1
  H     1.02513409 +1  -1.80428122 +1  -2.06371356 +1
  H     0.66756411 +1  -2.41858389 +1  -0.28715875 +1
  H     4.41221999 +1  -0.39765677 +1   1.29921335 +1
  H     4.08768541 +1  -2.18611334 +1   1.66651522 +1
  H     2.69184603 +1  -0.96078987 +1   1.75975316 +1
  H     4.87021510 +1  -0.16222301 +1  -1.49675623 +1
  H     4.56155278 +1  -1.47713907 +1  -2.76341500 +1
  H     3.31568626 +1  -0.12802849 +1  -2.49345034 +1
  H     3.93035037 +1   4.04477300 +1   0.82505041 +1
  H     3.72565977 +1   4.00979504 +1  -0.95280002 +1
  H     2.34631053 +1   4.54066989 +1   0.11270805 +1
  H     5.23085594 +1  -9.04912785 +1  -1.46797368 +1
  H     4.19467187 +1  -8.77503340 +1  -2.98679684 +1
  H     3.98545904 +1  -7.67061595 +1  -1.51656503 +1
  H     5.97720602 +1  -7.21139977 +1  -6.20939584 +1
  H     4.75360701 +1  -8.01653947 +1  -5.04929912 +1
  H     4.66071516 +1  -6.10782309 +1  -5.37032499 +1
  H     3.45573065 +1  -4.97961002 +1  -3.29016639 +1
  H     2.14456737 +1  -5.56913170 +1  -4.46584905 +1
  H     2.05639148 +1  -5.94879203 +1  -2.56751153 +1
  H     1.08542848 +1  -6.87700032 +1  -6.16717321 +1
  H    -0.59950023 +1  -7.08976674 +1  -5.45948583 +1
  H    -0.06404326 +1  -5.42562342 +1  -6.05755228 +1
  H     0.43679690 +1  -7.42744530 +1  -1.76064292 +1
  H    -0.95596056 +1  -7.10690395 +1  -2.90903962 +1
  H    -0.53560074 +1  -5.86438660 +1  -1.61168309 +1
  H     1.43305127 +1 -12.09527153 +1  -4.05026412 +1
  H    -0.04696970 +1 -11.62205509 +1  -4.94963515 +1
  H    -0.02591648 +1 -11.45792777 +1  -3.16211960 +1
 Al     3.69056231 +1   0.55407711 +1   4.92142246 +1
 Al     7.21993725 +1   0.84701043 +1   5.54470263 +1
  O     6.73975281 +1   2.53050898 +1   5.73051137 +1
  O     4.72367743 +1   3.02871865 +1   7.41620915 +1
  C     3.53970902 +1   2.06195874 +1   3.57875372 +1
  C     2.75494230 +1   1.09024246 +1   6.76455936 +1
  C     5.50477395 +1  -0.48372508 +1   5.08306433 +1
  C     7.72326855 +1   0.08952534 +1   7.40761183 +1
  C     8.32013948 +1   0.46013242 +1   3.85712647 +1
  C     7.12384315 +1   4.84016546 +1   5.54680902 +1
  N     6.27254610 +1   3.77550545 +1   6.06709484 +1
  N     5.31916839 +1   3.94992937 +1   6.90457241 +1
 Al     8.64965639 +1  -5.12904798 +1   2.45135766 +1
 Al     5.13000539 +1  -5.77225511 +1   1.83252425 +1
  O     4.63656604 +1  -7.80350220 +1   1.99465280 +1
  O     6.68331197 +1  -6.98453225 +1   0.90860599 +1
  C     8.67503531 +1  -6.48742604 +1   3.92651384 +1
  C     9.53946790 +1  -5.57504835 +1   0.57450370 +1
  C     6.75028561 +1  -4.29983544 +1   1.93377615 +1
  C     4.11366351 +1  -5.26589513 +1   0.09899695 +1
  C     4.25676774 +1  -5.46317533 +1   3.66879541 +1
  C     4.98222860 +1 -10.05988464 +1   1.42594642 +1
  N     5.45201681 +1  -8.68309077 +1   1.40002803 +1
  N     6.52251199 +1  -8.26613233 +1   0.84120443 +1
  H     3.94765669 +1   1.24121461 +1   2.91642369 +1
  H     2.99736663 +1   2.82281514 +1   3.08196089 +1
  H     4.36771530 +1   2.43142886 +1   4.26593978 +1
  H     3.77319562 +1   0.69657423 +1   7.10662876 +1
  H     2.08662189 +1   1.20400282 +1   7.66338386 +1
  H     2.86715567 +1   2.07698649 +1   6.20533436 +1
  H     6.49973448 +1  -1.02470264 +1   5.20320638 +1
  H     5.15472425 +1  -0.52845906 +1   3.98250970 +1
  H     4.73263038 +1  -0.94312267 +1   5.80644093 +1
  H     8.55237775 +1   0.82046251 +1   7.30793831 +1
  H     7.95254558 +1  -0.86762731 +1   7.79911551 +1
  H     6.74494706 +1   0.54991716 +1   7.66201696 +1
  H     9.01809576 +1   1.18080142 +1   4.35812768 +1
  H     8.77172180 +1  -0.27029042 +1   3.24185902 +1
  H     7.43767356 +1   1.00495013 +1   3.41906020 +1
  H     7.97727065 +1   5.03986327 +1   6.22974891 +1
  H     7.53943295 +1   4.55449453 +1   4.56029492 +1
  H     6.52722017 +1   5.77018026 +1   5.44255119 +1
  H     9.15916693 +1  -7.10344805 +1   4.63694887 +1
  H     8.08486845 +1  -7.01665934 +1   3.10340390 +1
  H     8.02096757 +1  -5.65252034 +1   4.36321540 +1
  H    10.24273535 +1  -5.77438810 +1  -0.28158851 +1
  H     8.92461235 +1  -6.49122607 +1   0.82691795 +1
  H     8.87749696 +1  -4.61544502 +1   0.36066902 +1
  H     7.47724981 +1  -3.43840898 +1   1.96090826 +1
  H     6.26222685 +1  -4.37028743 +1   0.89639578 +1
  H     5.97980283 +1  -4.17130656 +1   2.78317928 +1
  H     4.87563454 +1  -5.93859350 +1  -0.34874832 +1
  H     3.30068347 +1  -5.84720769 +1   0.59213173 +1
  H     3.81811845 +1  -4.39220702 +1  -0.41832494 +1
  H     5.07671080 +1  -6.18290111 +1   3.94298225 +1
  H     3.43157526 +1  -6.00505796 +1   3.13194711 +1
  H     3.95021872 +1  -4.78448737 +1   4.41750666 +1
  H     5.83748589 +1 -10.76615260 +1   1.39752388 +1
  H     4.33563913 +1 -10.25628332 +1   0.53883939 +1
  H     4.35910979 +1 -10.23493737 +1   2.32791005 +1
 Tv    -7.32081813 +1   4.61952672 +1   4.05817314 +1
 Tv     2.27289158 +1   8.53147324 +1  -2.09084379 +1
 Tv     8.23482262 +1   2.51359381 +1  12.04174751 +1