SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Fri Feb 21 13:56:10 2020
                                                       No. of days remaining = 357

           Empirical Formula: H32 N8 O32 Cl8  =    80 atoms

 MERS=(1,2,1) PL GNORM=4
 Ammonium perchlorate (NH4ClO4) (ICSD 40382)
  h=-54.9 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -991.04506 KCAL/MOL =   -4146.53254 KJ/MOL
          H.o.F. per unit cell    =       -123.88063 KCAL, for   8 unit cells
          TOTAL ENERGY            =     -13476.40779 EV
          ELECTRONIC ENERGY       =  -44503177.15035 EV
          CORE-CORE REPULSION     =   44489700.74256 EV

          VOLUME OF UNIT CELL     =        311.867 CUBIC ANGSTROMS

          DENSITY                 =          2.502 GRAMS/CC
                              A   =          7.030 ANGSTROMS
                              B   =          6.243 ANGSTROMS
                              C   =          7.107 ANGSTROMS
                            ALPHA =         90.048 DEGREES
                            BETA  =         90.067 DEGREES
                            GAMMA =         90.168 DEGREES


          VOLUME OF CLUSTER       =        623.73359 ANGSTROMS**3 =  375.621 CM**3/MOLE

          GRADIENT NORM           =         61.79667 = 6.90908 PER ATOM
          NO. OF FILLED LEVELS    =        160
          IONIZATION POTENTIAL    =         11.438237 EV
          HOMO LUMO ENERGIES (EV) =        -11.438 -0.624
          MOLECULAR WEIGHT        =        939.9112
           Pressure required to constrain translation vectors
           Tv(  81)  Pressure:  -0.22 GPa
           Tv(  82)  Pressure:  -1.20 GPa
           Tv(  83)  Pressure:  -2.72 GPa
          SCF CALCULATIONS        =        299
          WALL-CLOCK TIME         =  1 HOUR 34 MINUTES AND 16.258 SECONDS
          COMPUTATION TIME        =  2 HOURS  1 MINUTE AND 56.588 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,1) PL GNORM=4
 Ammonium perchlorate (NH4ClO4) (ICSD 40382)
  h=-54.9 hr=crc
 Cl    -0.80792001 +1   0.18034523 +1   0.25450460 +1
 Cl    -3.90006601 +1   1.60042983 +1   1.26336923 +1
 Cl     0.72336463 +1  -4.86197185 +1   0.48784090 +1
 Cl    -2.75105163 +1  -4.14173274 +1   1.00713909 +1
  O    -2.27093391 +1   0.08028241 +1   0.21392121 +1
  O    -4.90258261 +1   2.47259863 +1   1.88332852 +1
  O     2.19124413 +1  -4.80630321 +1   0.50618793 +1
  O    -1.71397958 +1  -4.99612001 +1   0.41133536 +1
  O    -0.20971811 +1  -0.91680009 +1  -0.48462054 +1
  O    -2.55094615 +1   2.06787707 +1   1.54082204 +1
  O     0.18119146 +1  -3.76475718 +1   1.26625289 +1
  O    -4.07494063 +1  -4.66089557 +1   0.71449931 +1
  O    -0.44752604 +1   0.11543893 +1   1.66232889 +1
  O    -4.16854736 +1   1.66637667 +1  -0.16732292 +1
  O     0.39110984 +1  -6.15210720 +1   1.07838505 +1
  O    -2.55040368 +1  -2.83000120 +1   0.41637073 +1
  O     0.36701996 +1  -4.75518306 +1  -0.91928410 +1
  O    -2.47828666 +1  -4.19889402 +1   2.43874228 +1
  O    -0.48721049 +1   1.45787806 +1  -0.36705650 +1
  O    -4.13595492 +1   0.28628834 +1   1.83903048 +1
  N    -4.35643560 +1  -1.21737354 +1  -0.74715437 +1
  N    -1.40801201 +1  -2.97303597 +1  -2.02155440 +1
  N    -2.42741418 +1  -1.32005859 +1   3.00999111 +1
  N     1.18818362 +1  -1.72128541 +1   2.69177069 +1
  H    -5.35237798 +1  -1.41060456 +1  -0.85840566 +1
  H    -2.31737753 +1  -2.64132168 +1  -1.71620285 +1
  H    -1.43884732 +1  -1.10893991 +1   3.12763143 +1
  H     1.78665512 +1  -2.36612009 +1   2.17323803 +1
  H    -3.84049906 +1  -1.90899318 +1  -1.28379819 +1
  H    -0.71502760 +1  -2.30521811 +1  -1.68104362 +1
  H    -2.94302523 +1  -0.62343811 +1   3.55342067 +1
  H     0.23115546 +1  -2.03714612 +1   2.56025732 +1
  H    -2.66549693 +1  -2.24298017 +1   3.37738132 +1
  H     1.27962876 +1  -0.76683803 +1   2.33618248 +1
  H    -4.06473140 +1  -1.29394750 +1   0.23102670 +1
  H    -1.36195368 +1  -3.01236880 +1  -3.04594518 +1
  H    -4.10663472 +1  -0.29548897 +1  -1.11183428 +1
  H    -1.23520552 +1  -3.90303930 +1  -1.62624508 +1
  H    -2.72101697 +1  -1.23604354 +1   2.03347920 +1
  H     1.39786350 +1  -1.74593940 +1   3.69366936 +1
 Cl    -0.89422664 +1   3.68674632 +1  -4.92845251 +1
 Cl    -3.99778316 +1   5.11201878 +1  -3.88207342 +1
 Cl     0.62610621 +1  -1.33476568 +1  -4.68264156 +1
 Cl    -2.84867709 +1  -0.63067161 +1  -4.12771362 +1
  O    -2.35658386 +1   3.58847255 +1  -4.97698971 +1
  O    -4.98879352 +1   5.99918719 +1  -3.26107563 +1
  O     2.09362498 +1  -1.27119372 +1  -4.64020335 +1
  O    -1.82285299 +1  -1.48351453 +1  -4.74237953 +1
  O    -0.29334484 +1   2.59159642 +1  -5.66976551 +1
  O    -2.64045372 +1   5.54163611 +1  -3.58445601 +1
  O     0.06943294 +1  -0.24517638 +1  -3.90250920 +1
  O    -4.18134814 +1  -1.11591600 +1  -4.43554734 +1
  O    -0.53801626 +1   3.60101506 +1  -3.51871836 +1
  O    -4.26417828 +1   5.19977559 +1  -5.30968467 +1
  O     0.29238436 +1  -2.62591439 +1  -4.09675962 +1
  O    -2.62407666 +1   0.69098171 +1  -4.69824376 +1
  O     0.27459211 +1  -1.22392292 +1  -6.09115422 +1
  O    -2.58476069 +1  -0.70029078 +1  -2.69885243 +1
  O    -0.56722634 +1   4.96959193 +1  -5.53095949 +1
  O    -4.24558378 +1   3.79442079 +1  -3.31883348 +1
  N    -4.37677188 +1   2.30074077 +1  -5.89796211 +1
  N    -1.41965986 +1   0.59178985 +1  -7.14128968 +1
  N    -2.46859742 +1   2.22144446 +1  -2.12606522 +1
  N     1.13419967 +1   1.81134824 +1  -2.45445235 +1
  H    -5.38695068 +1   2.16554429 +1  -5.95784585 +1
  H    -2.07105248 +1   1.20938521 +1  -6.66104615 +1
  H    -1.47631217 +1   2.42982882 +1  -2.03546999 +1
  H     1.81215973 +1   1.19528316 +1  -2.90771905 +1
  H    -3.95320695 +1   1.58527719 +1  -6.48599807 +1
  H    -0.48253939 +1   0.95983300 +1  -6.96943298 +1
  H    -2.97035552 +1   2.93320004 +1  -1.59378873 +1
  H     0.21576264 +1   1.42982091 +1  -2.66510762 +1
  H    -2.70574158 +1   1.30839834 +1  -1.73575216 +1
  H     1.19799794 +1   2.76080726 +1  -2.82962944 +1
  H    -4.04857546 +1   2.17904800 +1  -4.93702423 +1
  H    -1.57209882 +1   0.59119330 +1  -8.15424364 +1
  H    -4.10149568 +1   3.21766201 +1  -6.25555311 +1
  H    -1.46815150 +1  -0.36286940 +1  -6.77733336 +1
  H    -2.77794899 +1   2.27567876 +1  -3.10132203 +1
  H     1.26325112 +1   1.81672324 +1  -1.43962940 +1
 Tv     2.61180586 +1   5.35809731 +1   3.72606854 +1
 Tv    -0.14942361 +1   7.14423597 +1 -10.23786158 +1
 Tv     6.59474346 +1  -2.12997736 +1  -1.57534536 +1