SUMMARY OF  PM7 CALCULATION, Site No: 1165

                                                       MOPAC2016 (Version: 20.098W)
                                                       Tue Apr  7 22:11:08 2020
                                                       No. of days remaining = 366

           Empirical Formula: Ti24 F72  =    96 atoms

 MERS=(1,2,2) GNORM=4 UHF  pl  html relscf=100
 Titanium(iii) fluoride (TiF3)
 h=-343 hr=dean


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -7577.14377 KCAL/MOL =  -31702.76954 KJ/MOL
          H.o.F. per unit cell    =       -315.71432 KCAL, for  24 unit cells
          TOTAL ENERGY            =     -35613.09173 EV
          ELECTRONIC ENERGY       = -102286441.68043 EV
          CORE-CORE REPULSION     =  102250828.58870 EV

          VOLUME OF UNIT CELL     =        301.291 CUBIC ANGSTROMS

          DENSITY                 =          3.469 GRAMS/CC
                              A   =         14.011 ANGSTROMS
                              B   =          5.796 ANGSTROMS
                              C   =          4.715 ANGSTROMS
                            ALPHA =        126.417 DEGREES
                            BETA  =         80.705 DEGREES
                            GAMMA =         89.334 DEGREES


          VOLUME OF CLUSTER       =       1205.16449 ANGSTROMS**3 =  725.767 CM**3/MOLE

          GRADIENT NORM           =          3.51100 = 0.35834 PER ATOM
          (SZ)                    =          0.000000
          (S**2)                  =         10.302596
          NO. OF ALPHA ELECTRONS  =        300
          NO. OF BETA  ELECTRONS  =        300
          IONIZATION POTENTIAL    =          3.784065 EV
          ALPHA SOMO LUMO (EV)    =         -3.787 -0.684
          BETA  SOMO LUMO (EV)    =         -3.784 -0.621
          MOLECULAR WEIGHT        =       2517.4848
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:   0.05 GPa
           Tv(  98)  Pressure:   0.04 GPa
           Tv(  99)  Pressure:   0.01 GPa
          SCF CALCULATIONS        =        146
          WALL-CLOCK TIME         = 51 MINUTES AND 17.516 SECONDS
          COMPUTATION TIME        =  1 HOUR  2 MINUTES AND 17.000 SECONDS


          FINAL GEOMETRY OBTAINED
*REMARK   3  TI = Isolated element                                  res:    1
*REMARK   3  TI = Isolated element                                  res:    2
*REMARK   3  TI = Isolated element                                  res:    3
*REMARK   3  TI = Isolated element                                  res:    4
*REMARK   3  TI = Isolated element                                  res:    5
*REMARK   3  F  = Covalently bound element                          res:    8
*REMARK   3  F  = Covalently bound element                          res:    9
*REMARK   3  F  = Covalently bound element                          res:   10
*REMARK   3  F  = Covalently bound element                          res:   11
 MERS=(1,2,2) GNORM=4 UHF  pl  html relscf=100
 Titanium(iii) fluoride (TiF3)
 h=-343 hr=dean
 Ti(HETATM    1 TI    TI A   1)  -0.07215916 +1   0.22408321 +1   0.17903584 +1
 Ti(HETATM    2 TI    TI B   2)   1.91747139 +1  -0.77066548 +1   3.18779287 +1
 Ti(HETATM    3 TI    TI C   3)  -5.09928175 +1  -1.01545021 +1   3.12685208 +1
 Ti(HETATM    4 TI    TI D   4)  -2.95218468 +1  -2.24224335 +1   0.33071108 +1
 Ti(HETATM    5 TI    TI E   5)  -9.92210461 +1  -2.63593114 +1   0.18467352 +1
  F(HETATM    6  F1  UNK F   6)   3.46130256 +1  -1.60690264 +1  -1.38031265 +1
  F(HETATM    7  F2  UNK F   6)   3.30347785 +1   0.55847239 +1   3.13436821 +1
  F(ATOM      8  F    F  F   2)   2.98943684 +1  -1.33970350 +1   1.73399153 +1
  F(HETATM    9  F3  UNK F   6)  -3.90280891 +1  -1.51343204 +1  -1.03435248 +1
  F(HETATM   10  F4  UNK F   6)  -3.68644357 +1   0.31098290 +1   3.13111550 +1
  F(ATOM     11  F    F  F   3)  -4.07454905 +1  -1.38424412 +1   1.48840243 +1
  F(HETATM   12  F5  UNK F   6)  -1.18579789 +1   1.05685666 +1   4.43894150 +1
  F(ATOM     13  F1   F  F   1)  -1.63161107 +1  -0.96328109 +1   0.33607351 +1
  F(HETATM   14  F6  UNK F   6)  -1.40156161 +1   1.04644526 +1   1.31139019 +1
  F(HETATM   15  F7  UNK F   6)  -8.19856435 +1   0.82872895 +1   4.40955566 +1
  F(HETATM   16  F8  UNK F   6)  -8.36092708 +1  -1.43931810 +1   0.20636037 +1
  F(HETATM   17  F9  UNK F   6)  -8.31455354 +1   0.86509304 +1   1.30393529 +1
  F(HETATM   18  F10 UNK F   6)  -6.28414692 +1  -0.70549954 +1   1.52793007 +1
  F(HETATM   19  F11 UNK F   6)  -6.22442804 +1  -2.67364070 +1  -2.54898166 +1
  F(HETATM   20  F12 UNK F   6)  -6.14204546 +1  -0.96339239 +1  -1.04047227 +1
  F(ATOM     21  F2   F  F   1)   0.76560519 +1  -0.59193354 +1   1.61420010 +1
  F(HETATM   22  F13 UNK F   6)   0.56941993 +1  -2.20819523 +1  -2.52182084 +1
  F(HETATM   23  F14 UNK F   6)   1.33148566 +1  -0.66401134 +1  -0.82770665 +1
 Ti(HETATM   24 TI1  UNK F   6)  -7.18384616 +1  -0.00533231 +1   0.10712332 +1
 Ti(HETATM   25 TI2  UNK F   6)   0.05045587 +1   0.10338263 +1  -5.56804752 +1
 Ti(HETATM   26 TI3  UNK F   6)   2.06310782 +1  -1.00300391 +1  -2.54541090 +1
 Ti(HETATM   27 TI4  UNK F   6)  -4.94667618 +1  -1.24063602 +1  -2.66818270 +1
 Ti(HETATM   28 TI5  UNK F   6)  -2.73920444 +1  -2.49416183 +1  -5.46785101 +1
 Ti(HETATM   29 TI6  UNK F   6)  -9.75099182 +1  -2.80002315 +1  -5.51529985 +1
  F(HETATM   30  F15 UNK F   6)   3.33617184 +1  -1.69376164 +1  -6.90211734 +1
  F(HETATM   31  F16 UNK F   6)   3.48621490 +1   0.30468445 +1  -2.67145140 +1
  F(HETATM   32  F17 UNK F   6)   3.02168801 +1  -1.45444305 +1  -4.12827418 +1
  F(HETATM   33  F18 UNK F   6)  -3.67520940 +1  -1.67279062 +1  -6.80311311 +1
  F(HETATM   34  F19 UNK F   6)  -3.64189121 +1   0.17998001 +1  -2.80078071 +1
  F(HETATM   35  F20 UNK F   6)  -3.71445664 +1  -1.54853991 +1  -4.26393731 +1
  F(HETATM   36  F21 UNK F   6)  -0.93146339 +1   0.98752680 +1  -1.26995008 +1
  F(HETATM   37  F22 UNK F   6)  -1.46445817 +1  -1.13993109 +1  -5.56641536 +1
  F(HETATM   38  F23 UNK F   6)  -1.17417001 +1   0.73451891 +1  -4.25524724 +1
  F(HETATM   39  F24 UNK F   6)  -8.14963691 +1   0.67261170 +1  -1.33078097 +1
  F(HETATM   40  F25 UNK F   6)  -8.14057064 +1  -1.68491783 +1  -5.49828812 +1
  F(HETATM   41  F26 UNK F   6)  -7.98990887 +1   0.62392669 +1  -4.45521043 +1
  F(HETATM   42  F27 UNK F   6)  -5.90960569 +1  -0.86928446 +1  -4.32846916 +1
  F(HETATM   43  F28 UNK F   6)  -6.09178866 +1  -2.93668975 +1  -8.63230768 +1
  F(HETATM   44  F29 UNK F   6)  -5.96648252 +1  -1.26462698 +1  -6.87580898 +1
  F(HETATM   45  F30 UNK F   6)   0.90384495 +1  -0.41058521 +1  -3.93890658 +1
  F(HETATM   46  F31 UNK F   6)   0.79007093 +1  -2.50966472 +1  -8.22922644 +1
  F(HETATM   47  F32 UNK F   6)   1.23392440 +1  -0.55265069 +1  -6.93205217 +1
 Ti(HETATM   48 TI7  UNK F   6)  -6.95928681 +1  -0.28182045 +1  -5.69884197 +1
 Ti(HETATM   49 TI8  UNK F   6)   0.41350835 +1   4.14854335 +1   2.87959876 +1
 Ti(HETATM   50 TI9  UNK F   6)   2.47343252 +1   3.17675794 +1   5.83835151 +1
 Ti(HETATM   51 TI10 UNK F   6)  -4.49008859 +1   2.79621842 +1   5.74933590 +1
 Ti(HETATM   52 TI11 UNK F   6)  -2.29517246 +1   1.51219252 +1   2.92280289 +1
 Ti(HETATM   53 TI12 UNK F   6)  -9.34451562 +1   1.33279945 +1   2.90847616 +1
  F(HETATM   54  F33 UNK F   6)   3.58898869 +1   2.43177774 +1   1.61046015 +1
  F(HETATM   55  F34 UNK F   6)   3.57417542 +1   4.68291041 +1   5.43634885 +1
  F(HETATM   56  F35 UNK F   6)   3.77137624 +1   2.35663011 +1   4.70871414 +1
  F(HETATM   57  F36 UNK F   6)  -3.53563942 +1   1.90810407 +1   1.43929826 +1
  F(HETATM   58  F37 UNK F   6)  -2.95050206 +1   4.03499131 +1   5.71550458 +1
  F(HETATM   59  F38 UNK F   6)  -3.24823745 +1   2.13017589 +1   4.48357577 +1
  F(HETATM   60  F39 UNK F   6)  -0.93264744 +1   4.80962413 +1   7.13691110 +1
  F(HETATM   61  F40 UNK F   6)  -0.90934871 +1   2.79912655 +1   2.85995862 +1
  F(HETATM   62  F41 UNK F   6)  -0.80219265 +1   4.57911852 +1   4.34586907 +1
  F(HETATM   63  F42 UNK F   6)  -7.81480372 +1   4.55741314 +1   7.04530707 +1
  F(HETATM   64  F43 UNK F   6)  -7.97378003 +1   2.60853087 +1   2.82576962 +1
  F(HETATM   65  F44 UNK F   6)  -7.45452435 +1   4.26013457 +1   4.37602616 +1
  F(HETATM   66  F45 UNK F   6)  -5.37715665 +1   3.23533142 +1   4.16301919 +1
  F(HETATM   67  F46 UNK F   6)  -5.96825628 +1   1.39855842 +1   0.10806674 +1
  F(HETATM   68  F47 UNK F   6)  -5.75351001 +1   3.45814296 +1   1.07872566 +1
  F(HETATM   69  F48 UNK F   6)   1.38933610 +1   4.00396005 +1   4.51694772 +1
  F(HETATM   70  F49 UNK F   6)   1.24529465 +1   1.57773480 +1  -0.11997562 +1
  F(HETATM   71  F50 UNK F   6)   1.44987174 +1   3.50129658 +1   1.41411144 +1
 Ti(HETATM   72 TI13 UNK F   6)  -6.53097420 +1   3.87776525 +1   2.75279770 +1
 Ti(HETATM   73 TI14 UNK F   6)   0.56882574 +1   3.89738227 +1  -2.98014426 +1
 Ti(HETATM   74 TI15 UNK F   6)   2.61264387 +1   2.88152384 +1   0.04169851 +1
 Ti(HETATM   75 TI16 UNK F   6)  -4.40555187 +1   2.62595704 +1  -0.01659603 +1
 Ti(HETATM   76 TI17 UNK F   6)  -2.18573657 +1   1.32244173 +1  -2.74416921 +1
 Ti(HETATM   77 TI18 UNK F   6)  -9.17444247 +1   1.07227336 +1  -2.95850963 +1
  F(HETATM   78  F51 UNK F   6)   3.81078641 +1   1.83312807 +1  -4.40107597 +1
  F(HETATM   79  F52 UNK F   6)   3.93220047 +1   4.24377768 +1  -0.03686908 +1
  F(HETATM   80  F53 UNK F   6)   3.78803559 +1   2.25777392 +1  -1.31778261 +1
  F(HETATM   81  F54 UNK F   6)  -3.21720071 +1   1.88107419 +1  -4.29815525 +1
  F(HETATM   82  F55 UNK F   6)  -2.84054765 +1   3.85456346 +1  -0.16083848 +1
  F(HETATM   83  F56 UNK F   6)  -3.07581032 +1   1.81881259 +1  -1.15032775 +1
  F(HETATM   84  F57 UNK F   6)  -0.62221107 +1   4.48125764 +1   1.24725319 +1
  F(HETATM   85  F58 UNK F   6)  -0.79662705 +1   2.60210226 +1  -2.90607791 +1
  F(HETATM   86  F59 UNK F   6)  -0.51189416 +1   4.34133970 +1  -1.40987004 +1
  F(HETATM   87  F60 UNK F   6)  -7.79958016 +1   4.49358031 +1   1.44421490 +1
  F(HETATM   88  F61 UNK F   6)  -7.81411613 +1   2.37942572 +1  -2.94024039 +1
  F(HETATM   89  F62 UNK F   6)  -7.44812652 +1   4.20064276 +1  -1.53878109 +1
  F(HETATM   90  F63 UNK F   6)  -5.27656066 +1   3.36134316 +1  -1.47685711 +1
  F(HETATM   91  F64 UNK F   6)  -5.77665856 +1   1.11506898 +1  -5.88130237 +1
  F(HETATM   92  F65 UNK F   6)  -5.45541090 +1   2.94801299 +1  -4.57575978 +1
  F(HETATM   93  F66 UNK F   6)   1.63589662 +1   3.36521481 +1  -1.52160936 +1
  F(HETATM   94  F67 UNK F   6)   1.57944524 +1   1.24420753 +1  -5.39746590 +1
  F(HETATM   95  F68 UNK F   6)   1.47657925 +1   3.54150701 +1  -4.61116360 +1
 Ti(HETATM   96 TI19 UNK F   6)  -6.39560127 +1   3.65630979 +1  -3.04222703 +1
 Tv                              13.99926739 +1   0.55114648 +1   0.17272870 +1
 Tv                               0.29701392 +1  -0.49055893 +1 -11.57734276 +1
 Tv                               1.15550967 +1   7.70861501 +1   5.30841298 +1