SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 16:40:40 2021
                                                       No. of days remaining = 364

           Empirical Formula: C16 H64 N8 Cr2 Cl14  =   104 atoms

 MERS=(1,1,1) UHF MS=3  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 tetrakis(Dimethylammonium) hexachloro-chromium chloride (FAMVUK10)



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

          HEAT OF FORMATION       =       -782.84063 KCAL/MOL =   -3275.40519 KJ/MOL
          H.o.F. per unit cell    =       -391.42031 KCAL, for 2 unit cells, unit cell = C8 H32 N4 Cr1 Cl7
          TOTAL ENERGY            =      -8616.60591 EV
          ELECTRONIC ENERGY       =  -26504676.43818 EV
          CORE-CORE REPULSION     =   26496059.83226 EV

          VOLUME OF UNIT CELL     =        965.417 CUBIC ANGSTROMS

          DENSITY                 =          1.667 GRAMS/CC
                              A   =          8.352 ANGSTROMS
                              B   =          9.706 ANGSTROMS
                              C   =         11.915 ANGSTROMS
                            ALPHA =         91.191 DEGREES
                            BETA  =         90.718 DEGREES
                            GAMMA =         91.059 DEGREES


          GRADIENT NORM           =          4.91597 = 0.48205 PER ATOM
          (SZ)                    =          3.000000
          (S**2)                  =         13.044479
          NO. OF ALPHA ELECTRONS  =        142
          NO. OF BETA  ELECTRONS  =        136
          IONIZATION POTENTIAL    =          6.742610 EV
          ALPHA SOMO LUMO (EV)    =         -6.743 -0.153
          BETA  SOMO LUMO (EV)    =         -8.792 -0.047
          MOLECULAR WEIGHT        =        969.0692
           Pressure required to constrain translation vectors
           Tv( 105)  Pressure:   0.04 GPa
           Tv( 106)  Pressure:   0.03 GPa
           Tv( 107)  Pressure:  -0.01 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         =  6 MINUTES AND 14.469 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND  6.465 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) UHF MS=3  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 tetrakis(Dimethylammonium) hexachloro-chromium chloride (FAMVUK10)

 Cr     0.01839058 +1  -0.36978093 +1   0.04163291 +1
 Cl     2.28620427 +1  -0.29102792 +1   0.06819059 +1
 Cl    -0.08774713 +1   1.92962922 +1  -0.09546485 +1
 Cl    -0.02324479 +1  -0.61158318 +1   2.31912858 +1
 Cl     0.00941306 +1  -2.65782428 +1  -0.00021529 +1
 Cl    -2.30076518 +1  -0.47534640 +1  -0.01258744 +1
 Cl     0.05407538 +1  -0.18703829 +1  -2.29529597 +1
 Cr    -4.50401911 +1  -6.35481353 +1   1.78465535 +1
 Cl    -4.89912630 +1  -4.51760843 +1   3.08622119 +1
 Cl    -2.63301089 +1  -6.86663392 +1   3.05811579 +1
 Cl    -3.27758748 +1  -5.11764209 +1   0.26585747 +1
 Cl    -6.34299887 +1  -5.94387266 +1   0.51525728 +1
 Cl    -4.06532832 +1  -8.19808673 +1   0.44113658 +1
 Cl    -5.72099181 +1  -7.65189615 +1   3.23629301 +1
 Cl     1.87647861 +1  -4.71979907 +1   4.38767395 +1
 Cl    -0.15002075 +1  -7.14853108 +1  -2.69902896 +1
  N    -0.36402285 +1  -1.09873660 +1   6.58849173 +1
  C     0.46717706 +1  -1.97353365 +1   5.69931826 +1
  C    -1.37317066 +1  -0.33071357 +1   5.78634715 +1
  H    -0.15471919 +1  -2.77089504 +1   5.25428500 +1
  H    -0.89476837 +1   0.20068736 +1   4.93809432 +1
  N    -2.41968900 +1  -2.84138550 +1   2.21577965 +1
  C    -1.54382909 +1  -3.71020738 +1   3.06826048 +1
  C    -3.07192746 +1  -1.76327566 +1   3.02713614 +1
  H    -0.71774828 +1  -3.12048083 +1   3.50462028 +1
  H    -3.61381916 +1  -2.19036906 +1   3.88871645 +1
  N    -1.62293800 +1  -2.77034535 +1  -2.77776607 +1
  C    -3.10188729 +1  -2.65463226 +1  -2.55641101 +1
  C    -1.12601821 +1  -4.16417862 +1  -2.54129629 +1
  H    -3.66768307 +1  -3.22502779 +1  -3.31325047 +1
  H    -1.39120233 +1  -4.51467928 +1  -1.52725816 +1
  N    -4.96331545 +1  -6.52125067 +1  -2.37188181 +1
  C    -5.49651790 +1  -5.19090619 +1  -2.81912165 +1
  C    -3.51377234 +1  -6.68433531 +1  -2.71618303 +1
  H    -5.11332847 +1  -4.37631762 +1  -2.17763962 +1
  H    -3.34178388 +1  -6.53607943 +1  -3.79565064 +1
  N     3.99063540 +1  -3.71121550 +1   2.19316343 +1
  C     2.75847175 +1  -3.37712332 +1   1.51222589 +1
  C     4.59662165 +1  -3.05157349 +1   3.50541504 +1
  H     4.55241925 +1  -4.43014284 +1   1.76684966 +1
  H     2.83918179 +1  -3.78775995 +1   4.23053425 +1
  H     5.43573489 +1  -3.63158518 +1   3.85437239 +1
  H     3.79786914 +1  -2.97459398 +1   4.26686323 +1
  H     2.98737109 +1  -2.93207347 +1   0.52539342 +1
  H     4.90407972 +1  -2.05233064 +1   3.20668319 +1
  H     2.16896874 +1  -2.63617378 +1   2.07244174 +1
  N     3.44597022 +1  -3.99026740 +1  -2.52774283 +1
  C     2.72523939 +1  -2.72269606 +1  -2.16856611 +1
  C     2.76156788 +1  -4.68863518 +1  -3.66594871 +1
  H     3.46445642 +1  -4.62355024 +1  -1.68368960 +1
  H     4.44043446 +1  -3.79374327 +1  -2.76966963 +1
  H     3.27708525 +1  -5.63881987 +1  -3.89870071 +1
  H     2.74290866 +1  -4.06104216 +1  -4.57422763 +1
  H     1.84229056 +1  -2.94866012 +1  -1.54313034 +1
  H     1.71409316 +1  -4.94390148 +1  -3.40743819 +1
  H     2.36388672 +1  -2.17391612 +1  -3.05219926 +1
  N    -0.93350604 +1  -7.19807450 +1   0.18772708 +1
  C    -0.44749363 +1  -8.61613957 +1   0.17739535 +1
  C     0.15628779 +1  -6.24389849 +1   0.56895767 +1
  H    -1.72557825 +1  -7.11610319 +1   0.86315321 +1
  H    -1.29968602 +1  -6.94660149 +1  -0.76939917 +1
  H    -0.20370660 +1  -5.20119303 +1   0.48643684 +1
  H     1.02212380 +1  -6.34473470 +1  -0.11964131 +1
  H    -0.31142124 +1  -8.98662621 +1   1.20435356 +1
  H     0.48808000 +1  -6.41731754 +1   1.60477739 +1
  H     0.50230747 +1  -8.72253186 +1  -0.37855379 +1
  N    -0.76666366 +1  -6.93700165 +1  -5.60556135 +1
  C     0.52696933 +1  -7.67664894 +1  -5.78792230 +1
  C    -1.93104781 +1  -7.86491533 +1  -5.77298554 +1
  H    -0.81830583 +1  -6.15677980 +1  -6.29580792 +1
  H    -0.79126571 +1  -6.50405319 +1  -4.63431348 +1
  H    -2.87766715 +1  -7.29404079 +1  -5.75005342 +1
  H    -1.96303531 +1  -8.60692765 +1  -4.94680488 +1
  H     0.68658470 +1  -7.93091556 +1  -6.84766008 +1
  H    -1.87735788 +1  -8.41350607 +1  -6.72424052 +1
  H     0.55291574 +1  -8.59932634 +1  -5.17974170 +1
  H     0.24441131 +1  -0.42857458 +1   7.11417297 +1
  H    -0.85534391 +1  -1.69422748 +1   7.29924978 +1
  H     0.93698015 +1  -1.38927246 +1   4.88570989 +1
  H     1.27497857 +1  -2.44322433 +1   6.28948594 +1
  H    -2.14152133 +1  -1.00972209 +1   5.38025930 +1
  H    -1.86598979 +1   0.41676914 +1   6.43103736 +1
  H    -1.83915786 +1  -2.41434353 +1   1.45012980 +1
  H    -3.15930136 +1  -3.41473551 +1   1.74585996 +1
  H    -1.09799778 +1  -4.51400043 +1   2.45226595 +1
  H    -2.12040296 +1  -4.18782626 +1   3.88048471 +1
  H    -3.78616672 +1  -1.20238548 +1   2.39591431 +1
  H    -2.32458957 +1  -1.03491859 +1   3.38997017 +1
  H    -1.37563077 +1  -2.47364613 +1  -3.74899829 +1
  H    -1.13592589 +1  -2.11532716 +1  -2.11972147 +1
  H    -3.42084511 +1  -1.59762867 +1  -2.63215199 +1
  H    -3.38330654 +1  -3.00265395 +1  -1.54766367 +1
  H    -0.02499418 +1  -4.19566031 +1  -2.62668008 +1
  H    -1.53779064 +1  -4.86210584 +1  -3.28936086 +1
  H    -5.50585804 +1  -7.29381243 +1  -2.82593038 +1
  H    -5.09402833 +1  -6.61890692 +1  -1.33942278 +1
  H    -5.24072757 +1  -4.98990974 +1  -3.87290070 +1
  H    -6.60281293 +1  -5.17419660 +1  -2.73930355 +1
  H    -2.89149560 +1  -5.96639237 +1  -2.15854554 +1
  H    -3.17361852 +1  -7.70816163 +1  -2.45908902 +1
  H     2.13040710 +1  -4.26065748 +1   1.31834947 +1
  H     3.38788818 +1  -2.06081767 +1  -1.57945594 +1
  H    -1.19426237 +1  -9.25763512 +1  -0.33257766 +1
  H     1.36804026 +1  -7.04267505 +1  -5.45002934 +1
 Tv    -5.98814165 +1   5.81410535 +1   0.30392702 +1
 Tv     2.83781160 +1   3.12208547 +1  -8.74064539 +1
 Tv     7.64572862 +1   7.37820445 +1   5.39284313 +1