SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 14:27:17 2021
                                                       No. of days remaining = 365

           Empirical Formula: C12 H12 O24 Cd4 K4  =    56 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)



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

          HEAT OF FORMATION       =      -1460.98458 KCAL/MOL =   -6112.75950 KJ/MOL
          H.o.F. per unit cell    =       -365.24615 KCAL, for 4 unit cells, unit cell = C3 H3 O6 Cd1 K1
          TOTAL ENERGY            =      -8880.72401 EV
          ELECTRONIC ENERGY       =  -18944657.40461 EV
          CORE-CORE REPULSION     =   18935776.68061 EV

          VOLUME OF UNIT CELL     =        769.545 CUBIC ANGSTROMS

          DENSITY                 =          2.473 GRAMS/CC
                              A   =          7.144 ANGSTROMS
                              B   =          9.348 ANGSTROMS
                              C   =         11.712 ANGSTROMS
                            ALPHA =         90.444 DEGREES
                            BETA  =         79.695 DEGREES
                            GAMMA =         89.894 DEGREES


          GRADIENT NORM           =          6.18433 = 0.82642 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =         10.206542 EV
          HOMO LUMO ENERGIES (EV) =        -10.207 -0.770
          MOLECULAR WEIGHT        =       1146.2456
           Pressure required to constrain translation vectors
           Tv(  57)  Pressure:  -0.03 GPa
           Tv(  58)  Pressure:   0.07 GPa
           Tv(  59)  Pressure:   0.43 GPa
          SCF CALCULATIONS        =         32
          WALL-CLOCK TIME         =  2 MINUTES AND 28.008 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 25.839 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)

 Cd     0.10779892 +1   0.02714104 +1   0.00298273 +1
  O     7.16855933 +1   0.55525207 +1   0.56660115 +1
  O     5.15124285 +1   2.59007014 +1  -0.02130207 +1
  O    -1.83481239 +1  -0.61120439 +1  -3.67440188 +1
  C    -5.02776038 +1   4.27949118 +1  -4.97172255 +1
  C    -1.46836255 +1  -0.98656645 +1  -2.52698552 +1
  O    -6.91509466 +1  -0.53511737 +1  -0.57574295 +1
  O    -4.92885090 +1  -2.53132901 +1  -0.05352533 +1
  O     5.85325914 +1   0.82625896 +1  -2.32500457 +1
  C    -5.52045031 +1  -0.59343350 +1  -3.44182294 +1
  O    -4.96478588 +1   3.44488897 +1  -4.03375475 +1
  O    -1.51411560 +1  -0.15058348 +1  -1.58196092 +1
  O    -5.34309046 +1   0.61682058 +1  -3.74438026 +1
 Cd    -6.41975214 +1   2.33444304 +1  -2.78078026 +1
 Cd    -3.05233671 +1  -1.94151921 +1  -5.07292105 +1
 Cd     0.57622243 +1   4.51154302 +1  -3.76784283 +1
  O     0.62531729 +1   2.87403749 +1  -2.22894438 +1
  O    -1.35487355 +1   4.91541062 +1  -2.74341668 +1
  O     4.65819924 +1  -2.92926141 +1  -0.88577156 +1
  C     1.48587661 +1   1.95429005 +1  -2.20009703 +1
  C     4.96511408 +1  -3.30065416 +1   0.27999563 +1
  O    -0.42038705 +1  -2.85445768 +1   2.19648336 +1
  O    -1.28901408 +1   3.91923407 +1   1.27731418 +1
  O    -0.67864227 +1   3.17857030 +1  -5.12116390 +1
  C     0.99812158 +1  -2.90734644 +1  -0.64197918 +1
  O     1.56652532 +1   1.14666045 +1  -1.23886119 +1
  O     4.98434013 +1  -2.43546432 +1   1.20037121 +1
  O     1.16367760 +1  -1.70141062 +1  -0.96778890 +1
  O    -0.99610427 +1   1.76380431 +1   0.91508576 +1
  O    -1.29864720 +1  -1.00715708 +1   1.36354206 +1
  O     1.70000925 +1   0.17822607 +1   1.61635032 +1
  O     5.56158346 +1  -0.56952856 +1   3.71936874 +1
  O     5.19275867 +1  -3.42494094 +1   4.04674937 +1
  O    -4.80686900 +1   2.49070092 +1  -1.17533054 +1
  C    -1.24574365 +1  -1.90245921 +1   2.24351913 +1
  C    -1.03391530 +1   3.55621932 +1  -6.27257214 +1
  C    -0.76208958 +1   2.96976018 +1   0.64156381 +1
  C    -7.78617850 +1   0.37518868 +1  -0.58748976 +1
  C     1.61899928 +1   0.97992033 +1   2.58705852 +1
  C    -4.40104059 +1  -3.48782445 +1  -0.67794052 +1
  K     4.01848402 +1  -0.09270707 +1  -0.21380736 +1
  K    -2.50164850 +1   2.21018848 +1  -3.00962188 +1
  K     2.74068416 +1  -2.16114917 +1   3.10684080 +1
  K    -3.79392558 +1   0.16435302 +1   0.29760247 +1
  H    -0.04416458 +1   3.24472763 +1  -0.14825470 +1
  H    -1.99357434 +1  -1.84041203 +1   3.05236486 +1
  H     2.23565383 +1   1.85119234 +1  -3.00176899 +1
  H    -6.17187000 +1  -0.87409016 +1  -2.59689652 +1
  H     0.33232219 +1  -3.17939494 +1   0.19369447 +1
  H     1.18759531 +1   1.97788305 +1   2.46130354 +1
  H     5.19715286 +1  -4.34856285 +1   0.49518757 +1
  H    -4.26324794 +1   4.19514190 +1  -5.76196125 +1
  H    -8.55616343 +1   0.43438533 +1   0.20045756 +1
  H    -1.36116331 +1   4.58582027 +1  -6.44747002 +1
  H    -1.12208198 +1  -2.01039229 +1  -2.35343361 +1
  H    -3.70689236 +1  -3.21779126 +1  -1.49130750 +1
 Tv    -3.80983524 +1  -0.22658863 +1   6.03926467 +1
 Tv    -2.88066354 +1   8.77112455 +1  -1.46767982 +1
 Tv   -10.17067730 +1  -4.12183736 +1  -4.09222676 +1