SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:04:17 2021
No. of days remaining = 365
Empirical Formula: Sr32 F64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium fluoride (SrF2)
h=-290.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -7882.67679 KCAL/MOL = -32981.11967 KJ/MOL
H.o.F. per unit cell = -246.33365 KCAL, for 32 unit cells, unit cell = Sr1 F2
TOTAL ENERGY = -30535.96975 EV
ELECTRONIC ENERGY = -60581455.58332 EV
CORE-CORE REPULSION = 60550919.61356 EV
VOLUME OF UNIT CELL = 145.004 CUBIC ANGSTROMS
DENSITY = 5.754 GRAMS/CC
A = 5.344 ANGSTROMS
B = 5.296 ANGSTROMS
C = 5.164 ANGSTROMS
ALPHA = 89.988 DEGREES
BETA = 90.015 DEGREES
GAMMA = 82.842 DEGREES
VOLUME OF CLUSTER = 1160.03331 ANGSTROMS**3 = 698.588 CM**3/MOLE
GRADIENT NORM = 4.95851 = 0.50608 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 6.673889 EV
HOMO LUMO ENERGIES (EV) = -6.674 5.548
MOLECULAR WEIGHT = 4019.7376
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.15 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: -0.03 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 3 MINUTES AND 36.555 SECONDS
COMPUTATION TIME = 3 MINUTES AND 33.243 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium fluoride (SrF2)
h=-290.7 hr=crc
Sr 0.00665903 +1 -0.33005357 +1 0.18455757 +1
F -0.97497240 +1 -2.26788917 +1 0.20381237 +1
F 1.01009078 +1 1.45709949 +1 0.21075649 +1
Sr -1.37076040 +1 -3.29263066 +1 1.94284609 +1
Sr -1.19245915 +1 -3.22189101 +1 -1.69377593 +1
F 3.06566978 +1 -1.20902096 +1 0.03115257 +1
F -0.80918537 +1 0.53435743 +1 1.97439069 +1
F -0.21644515 +1 1.27907698 +1 -2.19716584 +1
F 0.78274934 +1 -1.10268097 +1 -1.56348165 +1
F -2.00128507 +1 0.20684306 +1 -0.43260163 +1
F 1.06147215 +1 -1.23730300 +1 1.80936985 +1
Sr -3.65419028 +1 -1.13331931 +1 0.08455746 +1
Sr 3.95033679 +1 0.49920845 +1 3.68987921 +1
F 2.95816723 +1 -1.43545833 +1 3.71488060 +1
F 4.94732354 +1 2.29163229 +1 3.71343587 +1
Sr 2.56445157 +1 -2.46559039 +1 5.45011983 +1
Sr 2.74903626 +1 -2.39112599 +1 1.80898470 +1
F 7.03028805 +1 -0.38587086 +1 3.53384901 +1
F 3.13058870 +1 1.35293454 +1 5.47716187 +1
F 3.71646138 +1 2.11100990 +1 1.31381865 +1
F 4.71619020 +1 -0.27071239 +1 1.94702090 +1
F 1.93091044 +1 1.03959481 +1 3.07848435 +1
F 5.02346356 +1 -0.40060486 +1 5.30636433 +1
Sr 0.28529936 +1 -0.29955869 +1 3.58558600 +1
Sr 3.85311141 +1 0.50580131 +1 -3.35683657 +1
F 2.86729663 +1 -1.42613527 +1 -3.33763098 +1
F 4.85348704 +1 2.29660825 +1 -3.33754571 +1
Sr 2.47454108 +1 -2.45703432 +1 -1.59538477 +1
Sr 2.65249901 +1 -2.38157129 +1 -5.23570938 +1
F 6.90763604 +1 -0.36563872 +1 -3.50767252 +1
F 3.03914666 +1 1.36743998 +1 -1.56743055 +1
F 3.62832494 +1 2.12218351 +1 -5.74554353 +1
F 4.62676202 +1 -0.26204084 +1 -5.10709834 +1
F 1.83974959 +1 1.04609500 +1 -3.97410227 +1
F 4.90555033 +1 -0.40448872 +1 -1.73584902 +1
Sr 0.19358444 +1 -0.29763709 +1 -3.45479229 +1
Sr 7.79178969 +1 1.33501002 +1 0.14905657 +1
F 6.79937903 +1 -0.59059911 +1 0.17425024 +1
F 8.78490849 +1 3.13448589 +1 0.16953889 +1
Sr 6.41483134 +1 -1.62867114 +1 1.90827399 +1
Sr 6.59408083 +1 -1.55414481 +1 -1.73410813 +1
F 10.88011312 +1 0.45152884 +1 -0.00975081 +1
F 6.98049944 +1 2.19073224 +1 1.93782338 +1
F 7.55986161 +1 2.95297162 +1 -2.23309148 +1
F 8.56288393 +1 0.57085859 +1 -1.59564524 +1
F 5.77093895 +1 1.87776692 +1 -0.46357785 +1
F 8.86694770 +1 0.43599852 +1 1.76421013 +1
Sr 4.13636778 +1 0.53405311 +1 0.04662466 +1
Sr 1.09000057 +1 -5.38264871 +1 0.16303134 +1
F 0.10947971 +1 -7.31756000 +1 0.18174395 +1
F 2.09353232 +1 -3.59416098 +1 0.18633930 +1
Sr -0.30020706 +1 -8.34353242 +1 1.92074783 +1
Sr -0.11894895 +1 -8.27064880 +1 -1.71509849 +1
F 4.14729865 +1 -6.26239621 +1 0.00951717 +1
F 0.27631646 +1 -4.51404354 +1 1.95706002 +1
F 0.86540539 +1 -3.76714360 +1 -2.22438396 +1
F 1.86782578 +1 -6.14847360 +1 -1.58975076 +1
F -0.90820753 +1 -4.84657545 +1 -0.45668139 +1
F 2.15110457 +1 -6.28320402 +1 1.78708908 +1
Sr -2.57779880 +1 -6.18156321 +1 0.06361050 +1
Sr 5.02597726 +1 -4.55077420 +1 3.66910563 +1
F 4.04074302 +1 -6.48377235 +1 3.69470572 +1
F 6.03243742 +1 -2.76171301 +1 3.69151984 +1
Sr 3.64242967 +1 -7.51510095 +1 5.43037955 +1
Sr 3.82923088 +1 -7.44334640 +1 1.78541486 +1
F 8.10634850 +1 -5.43842438 +1 3.51483687 +1
F 4.21462570 +1 -3.69715495 +1 5.45936314 +1
F 4.79636243 +1 -2.93512080 +1 1.29010442 +1
F 5.79954938 +1 -5.32008285 +1 1.91983128 +1
F 3.01646424 +1 -4.01225371 +1 3.05538645 +1
F 6.09990315 +1 -5.44917978 +1 5.28866023 +1
Sr 1.36719129 +1 -5.34939407 +1 3.56724673 +1
Sr 4.93224261 +1 -4.54539355 +1 -3.37750661 +1
F 3.95093620 +1 -6.47815618 +1 -3.36093040 +1
F 5.93450407 +1 -2.75610175 +1 -3.35750108 +1
Sr 3.55294646 +1 -7.50980762 +1 -1.61857526 +1
Sr 3.72931828 +1 -7.43702472 +1 -5.25764898 +1
F 7.99496225 +1 -5.42108400 +1 -3.52981554 +1
F 4.11995030 +1 -3.68258332 +1 -1.58533220 +1
F 4.71246250 +1 -2.92802486 +1 -5.76391413 +1
F 5.71482215 +1 -5.30731869 +1 -5.12739299 +1
F 2.92789177 +1 -4.00552885 +1 -4.00168593 +1
F 5.98719279 +1 -5.45177016 +1 -1.75461951 +1
Sr 1.26898005 +1 -5.35003815 +1 -3.47583598 +1
Sr 8.87126886 +1 -3.71043437 +1 0.12742067 +1
F 7.88330245 +1 -5.64418806 +1 0.14958473 +1
F 9.86988291 +1 -1.91420139 +1 0.14795179 +1
Sr 7.49390017 +1 -6.68011336 +1 1.88507478 +1
Sr 7.67300062 +1 -6.60539197 +1 -1.75510500 +1
F 11.95592212 +1 -4.59747884 +1 -0.02489413 +1
F 8.06039906 +1 -2.86289104 +1 1.91536332 +1
F 8.64063623 +1 -2.09889098 +1 -2.25696937 +1
F 9.64863460 +1 -4.47884406 +1 -1.61597392 +1
F 6.85664368 +1 -3.17017025 +1 -0.48583745 +1
F 9.94204203 +1 -4.61530135 +1 1.74992322 +1
Sr 5.21240907 +1 -4.51573501 +1 0.02719708 +1
Tv 7.90638672 +1 1.66152290 +1 6.99700953 +1
Tv 7.69859815 +1 1.67089090 +1 -7.07986908 +1
Tv 2.15636717 +1 -10.10019157 +1 -0.04225213 +1