SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:29:54 2021
No. of days remaining = 364
Empirical Formula: Be24 F48 = 72 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium difluoride (BeF2)
h=-245.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5751.70401 KCAL/MOL = -24065.12958 KJ/MOL
H.o.F. per unit cell = -239.65433 KCAL, for 24 unit cells, unit cell = Be1 F2
TOTAL ENERGY = -23182.57749 EV
ELECTRONIC ENERGY = -86474300.03185 EV
CORE-CORE REPULSION = 86451117.45435 EV
VOLUME OF UNIT CELL = 66.463 CUBIC ANGSTROMS
DENSITY = 3.523 GRAMS/CC
A = 4.706 ANGSTROMS
B = 4.061 ANGSTROMS
C = 4.064 ANGSTROMS
ALPHA = 121.149 DEGREES
BETA = 90.707 DEGREES
GAMMA = 89.169 DEGREES
VOLUME OF CLUSTER = 531.70622 ANGSTROMS**3 = 320.201 CM**3/MOLE
GRADIENT NORM = 4.34374 = 0.51191 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 13.581959 EV
HOMO LUMO ENERGIES (EV) = -13.582 -1.656
MOLECULAR WEIGHT = 1128.2155
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.12 GPa
Tv( 74) Pressure: 0.09 GPa
Tv( 75) Pressure: 0.26 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 50.609 SECONDS
COMPUTATION TIME = 1 MINUTE AND 49.762 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium difluoride (BeF2)
h=-245.4 hr=crc
Be 0.27137164 +1 0.17834496 +1 -0.05611573 +1
Be -1.23786816 +1 -1.81906416 +1 -0.76154922 +1
F 2.25907832 +1 -2.14168055 +1 0.06205861 +1
F 0.63290661 +1 -0.53017090 +1 1.19754318 +1
F -0.88867349 +1 -0.37520124 +1 -0.80158504 +1
F 1.50590620 +1 0.00972777 +1 -0.86899131 +1
F -0.13761869 +1 1.56011183 +1 0.30662168 +1
F 3.02403014 +1 -0.53058377 +1 1.57923233 +1
Be 1.84850839 +1 -1.38557123 +1 1.27338740 +1
Be 4.97892428 +1 0.21114789 +1 -0.03314268 +1
Be 3.46489078 +1 -1.78410062 +1 -0.73071575 +1
F 6.96872926 +1 -2.10924673 +1 0.09408941 +1
F 5.33895793 +1 -0.50011132 +1 1.21944459 +1
F 3.81494010 +1 -0.34051696 +1 -0.77386595 +1
F 6.20998727 +1 0.04092809 +1 -0.85089310 +1
F 4.57206700 +1 1.59259075 +1 0.33295576 +1
F 7.73356332 +1 -0.49544864 +1 1.61145894 +1
Be 6.55759233 +1 -1.34989434 +1 1.30324718 +1
Be 0.36695937 +1 -1.53818619 +1 -3.76190884 +1
Be -1.13962652 +1 -3.53581984 +1 -4.44750174 +1
F 2.37121410 +1 -3.85383197 +1 -3.60429025 +1
F 0.72923536 +1 -2.24044337 +1 -2.50601123 +1
F -0.80013018 +1 -2.09019364 +1 -4.49631984 +1
F 1.59238469 +1 -1.70934727 +1 -4.58668632 +1
F -0.02514433 +1 -0.15341716 +1 -3.39413620 +1
F 3.12085820 +1 -2.19268797 +1 -2.11701491 +1
Be 1.95919834 +1 -3.07172443 +1 -2.40993945 +1
Be 5.07459780 +1 -1.50458908 +1 -3.73730832 +1
Be 3.56456583 +1 -3.50201308 +1 -4.41678341 +1
F 7.07980576 +1 -3.82100011 +1 -3.57186954 +1
F 5.43579829 +1 -2.20944058 +1 -2.48204601 +1
F 3.90458304 +1 -2.05647699 +1 -4.46745543 +1
F 6.29815930 +1 -1.67395841 +1 -4.56495594 +1
F 4.68242026 +1 -0.12100179 +1 -3.36462087 +1
F 7.83181821 +1 -2.15891613 +1 -2.08478814 +1
Be 6.66814120 +1 -3.03609090 +1 -2.37889335 +1
Be 0.20076805 +1 4.21833119 +1 0.40335622 +1
Be -1.32606490 +1 2.22729487 +1 -0.28653144 +1
F 2.16827532 +1 1.90735913 +1 0.53538921 +1
F 0.55597687 +1 3.52197523 +1 1.66523345 +1
F -0.96867614 +1 3.66823791 +1 -0.32925253 +1
F 1.42654608 +1 4.03650439 +1 -0.41939001 +1
F -0.20637887 +1 5.60299312 +1 0.75603899 +1
F 2.94197908 +1 3.51255848 +1 2.05861445 +1
Be 1.76572762 +1 2.66118917 +1 1.74979760 +1
Be 4.90482470 +1 4.25276897 +1 0.43070309 +1
Be 3.37889252 +1 2.25754981 +1 -0.25305937 +1
F 6.87568214 +1 1.94608763 +1 0.56494519 +1
F 5.26122743 +1 3.55803461 +1 1.69336667 +1
F 3.73356421 +1 3.69921104 +1 -0.29597764 +1
F 6.12874847 +1 4.06721680 +1 -0.39452389 +1
F 4.50053292 +1 5.63896750 +1 0.78001514 +1
F 7.65196972 +1 3.55454198 +1 2.08639374 +1
Be 6.47495609 +1 2.70307985 +1 1.77829292 +1
Be 0.29469385 +1 2.50408673 +1 -3.30180481 +1
Be -1.22388143 +1 0.50819462 +1 -3.97069945 +1
F 2.28033535 +1 0.19234821 +1 -3.12728868 +1
F 0.64945093 +1 1.81283360 +1 -2.03797067 +1
F -0.88035046 +1 1.95189777 +1 -4.02260411 +1
F 1.51201020 +1 2.31978139 +1 -4.13549754 +1
F -0.09848018 +1 3.89113644 +1 -2.94562544 +1
F 3.03471303 +1 1.85764094 +1 -1.64138133 +1
Be 1.87461076 +1 0.97698802 +1 -1.93324335 +1
Be 4.99797632 +1 2.53555448 +1 -3.27770181 +1
Be 3.47861922 +1 0.53636438 +1 -3.93554608 +1
F 6.99012988 +1 0.23099427 +1 -3.10031928 +1
F 5.35481830 +1 1.84707891 +1 -2.01274344 +1
F 3.82091694 +1 1.98044411 +1 -3.99234820 +1
F 6.21469146 +1 2.35031948 +1 -4.11258629 +1
F 4.60889956 +1 3.92421345 +1 -2.92309037 +1
F 7.74432308 +1 1.89455501 +1 -1.61139782 +1
Be 6.58296016 +1 1.01597775 +1 -1.90663803 +1
Tv 9.41218253 +1 0.06824092 +1 0.06392949 +1
Tv 0.19246089 +1 -3.38170427 +1 -7.38142799 +1
Tv -0.16511504 +1 8.07395369 +1 0.92271240 +1