SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:49:03 2021
No. of days remaining = 365
Empirical Formula: Sc24 Br72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium(iii) tribromide (ScBr3)
h=-148.9 hr=hwic2002
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3563.97280 KCAL/MOL = -14911.66220 KJ/MOL
H.o.F. per unit cell = -148.49887 KCAL, for 24 unit cells, unit cell = Sc1 Br3
TOTAL ENERGY = -17136.02966 EV
ELECTRONIC ENERGY = -58718969.17805 EV
CORE-CORE REPULSION = 58701833.14839 EV
VOLUME OF UNIT CELL = 680.688 CUBIC ANGSTROMS
DENSITY = 4.167 GRAMS/CC
A = 18.848 ANGSTROMS
B = 6.460 ANGSTROMS
C = 6.455 ANGSTROMS
ALPHA = 119.990 DEGREES
BETA = 89.962 DEGREES
GAMMA = 90.029 DEGREES
VOLUME OF CLUSTER = 2722.75071 ANGSTROMS**3 = 1639.678 CM**3/MOLE
GRADIENT NORM = 4.53334 = 0.46268 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 12.019327 EV
HOMO LUMO ENERGIES (EV) = -12.019 -2.933
MOLECULAR WEIGHT = 6832.0296
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.00 GPa
Tv( 98) Pressure: 0.01 GPa
Tv( 99) Pressure: 0.06 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 19 MINUTES AND 30.602 SECONDS
COMPUTATION TIME = 19 MINUTES AND 12.253 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium(iii) tribromide (ScBr3)
h=-148.9 hr=hwic2002
Sc 1.56630915 +1 0.18788070 +1 -0.18881520 +1
Br -4.44293415 +1 -4.43077996 +1 -1.44299736 +1
Br -4.92104614 +1 -0.34409772 +1 -1.37565720 +1
Br -1.85603294 +1 1.67065181 +1 -0.60463368 +1
Br -1.48509626 +1 -1.84379893 +1 -0.99530177 +1
Br -2.09883379 +1 -0.37143843 +1 -4.17068234 +1
Br -10.68919195 +1 -4.95753230 +1 -0.91967692 +1
Br -11.05131934 +1 -1.45424960 +1 -0.53437479 +1
Br -11.53794635 +1 2.63185000 +1 -0.46869154 +1
Br -8.26606349 +1 -0.92096727 +1 -2.96896109 +1
Br -8.11094709 +1 1.12977521 +1 -0.05458725 +1
Br -7.61043072 +1 -2.95737511 +1 -0.11875432 +1
Br 1.25303654 +1 0.19656565 +1 -2.54481335 +1
Br 0.88767617 +1 3.70168426 +1 -2.15999661 +1
Br 1.69868623 +1 -3.31719051 +1 -2.27943990 +1
Br 4.75803273 +1 -1.29034583 +1 -1.46108035 +1
Br 4.04916241 +1 0.75728192 +1 -4.95784554 +1
Br 4.31369458 +1 2.21806854 +1 -1.73105310 +1
Sc -7.70929237 +1 -0.91304663 +1 1.08756122 +1
Sc -14.11115876 +1 -3.47600978 +1 -1.32703057 +1
Sc -4.83615600 +1 -2.38519024 +1 -2.58761922 +1
Sc -2.17101000 +1 1.67084772 +1 -2.95742979 +1
Sc -11.44950382 +1 0.58902686 +1 -1.67722500 +1
Br -5.35242791 +1 3.16476508 +1 -1.64862946 +1
Sc 1.35074768 +1 5.74252665 +1 3.10082618 +1
Br -4.66065187 +1 1.11423996 +1 1.85315277 +1
Br -5.13340416 +1 5.20165857 +1 1.91887174 +1
Br -2.07450939 +1 7.22667903 +1 2.68841233 +1
Br -1.70416300 +1 3.70810974 +1 2.29677649 +1
Br -2.31497380 +1 5.18015648 +1 -0.87650835 +1
Br -10.90752226 +1 0.58992894 +1 2.37318261 +1
Br -11.26401326 +1 4.09624074 +1 2.75036829 +1
Br -11.75370814 +1 8.18388294 +1 2.82264806 +1
Br -8.47355229 +1 4.64187578 +1 0.32786136 +1
Br -8.32999071 +1 6.69190302 +1 3.23701853 +1
Br -7.84005758 +1 2.60443075 +1 3.16035861 +1
Br 1.02645612 +1 5.73072251 +1 0.74783446 +1
Br 0.67178063 +1 9.25742551 +1 1.13485471 +1
Br 1.49264951 +1 2.22776697 +1 1.02522243 +1
Br 4.54982117 +1 4.27475113 +1 1.82611331 +1
Br 3.82671002 +1 6.31293616 +1 -1.66233972 +1
Br 4.09143700 +1 7.77802912 +1 1.55500383 +1
Sc -7.92768926 +1 4.64536810 +1 4.37315852 +1
Sc -14.32851610 +1 2.07818244 +1 1.96247111 +1
Sc -5.05003197 +1 3.15855962 +1 0.70817651 +1
Sc -2.38990675 +1 7.22520675 +1 0.33382893 +1
Sc -11.66766360 +1 6.14165267 +1 1.61303870 +1
Br -5.57796546 +1 8.71365305 +1 1.64310431 +1
Sc 2.64311355 +1 -5.35406495 +1 2.92579511 +1
Br -3.36741933 +1 -9.98243722 +1 1.66833166 +1
Br -3.84417631 +1 -5.89723771 +1 1.73207310 +1
Br -0.79052532 +1 -3.89801834 +1 2.50322656 +1
Br -0.39806783 +1 -7.39672294 +1 2.10147443 +1
Br -1.02200196 +1 -5.93071461 +1 -1.06709941 +1
Br -9.60475535 +1 -10.49861810 +1 2.18371349 +1
Br -9.98345582 +1 -6.99161468 +1 2.58740369 +1
Br -10.45925185 +1 -2.90821551 +1 2.64651576 +1
Br -7.19716865 +1 -6.48454494 +1 0.14421560 +1
Br -7.02067693 +1 -4.43207966 +1 3.03676453 +1
Br -6.53350632 +1 -8.52107367 +1 2.99011571 +1
Br 2.34027013 +1 -5.33196495 +1 0.57024716 +1
Br 1.95272870 +1 -1.84935592 +1 0.96836921 +1
Br 2.77654057 +1 -8.86294632 +1 0.83661252 +1
Br 5.83569105 +1 -6.84191212 +1 1.65151681 +1
Br 5.12427856 +1 -4.79172979 +1 -1.84920900 +1
Br 5.39180594 +1 -3.32662440 +1 1.38100272 +1
Sc -6.63264801 +1 -6.47295006 +1 4.18960498 +1
Sc -13.03438902 +1 -9.02008421 +1 1.78705405 +1
Sc -3.75947518 +1 -7.93848266 +1 0.52161676 +1
Sc -1.09583746 +1 -3.89045092 +1 0.14891095 +1
Sc -10.37399231 +1 -4.95044811 +1 1.43609912 +1
Br -4.27667378 +1 -2.38587620 +1 1.46072137 +1
Sc 2.42811754 +1 0.19925705 +1 6.21621055 +1
Br -3.58402720 +1 -4.43657405 +1 4.96442943 +1
Br -4.05724447 +1 -0.35216329 +1 5.02704205 +1
Br -1.00824864 +1 1.65797237 +1 5.79453247 +1
Br -0.61600602 +1 -1.84322169 +1 5.39063049 +1
Br -1.23912907 +1 -0.37910077 +1 2.22455699 +1
Br -9.82389894 +1 -4.95161180 +1 5.47412170 +1
Br -10.19880676 +1 -1.44100592 +1 5.87585196 +1
Br -10.67566494 +1 2.64477609 +1 5.93751609 +1
Br -7.40629254 +1 -0.92242918 +1 3.44326552 +1
Br -7.24011374 +1 1.12871347 +1 6.32945465 +1
Br -6.76487481 +1 -2.95907973 +1 6.26896979 +1
Br 2.11477429 +1 0.20306582 +1 3.86066442 +1
Br 1.73793981 +1 3.70700155 +1 4.25972647 +1
Br 2.57088937 +1 -3.31409573 +1 4.14262791 +1
Br 5.62629472 +1 -1.27659284 +1 4.93710252 +1
Br 4.90376169 +1 0.76298019 +1 1.44191282 +1
Br 5.16823023 +1 2.23273293 +1 4.66661630 +1
Sc -6.85129470 +1 -0.91546745 +1 7.47681422 +1
Sc -13.25124076 +1 -3.46714683 +1 5.07467533 +1
Sc -3.97414974 +1 -2.39435802 +1 3.81583316 +1
Sc -1.31391034 +1 1.66315036 +1 3.43879796 +1
Sc -10.59161133 +1 0.60210897 +1 4.72812149 +1
Br -4.50110837 +1 3.16330391 +1 4.75276100 +1
Tv 18.55458104 +1 2.18692650 +1 -2.49015124 +1
Tv -0.43184334 +1 11.10707457 +1 6.58636247 +1
Tv 2.15197348 +1 -11.10782994 +1 6.21510231 +1