SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:37:14 2021
No. of days remaining = 364
Empirical Formula: O32 Xe16 F32 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon difluoride dioxide (XeF2O2) (ICSD 10203)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3175.67160 KCAL/MOL = -13287.00998 KJ/MOL
H.o.F. per unit cell = -198.47948 KCAL, for 16 unit cells, unit cell = O2 Xe1 F2
TOTAL ENERGY = -30192.09135 EV
ELECTRONIC ENERGY = -67415305.83102 EV
CORE-CORE REPULSION = 67385113.73967 EV
VOLUME OF UNIT CELL = 362.023 CUBIC ANGSTROMS
DENSITY = 3.693 GRAMS/CC
A = 7.911 ANGSTROMS
B = 6.903 ANGSTROMS
C = 6.637 ANGSTROMS
ALPHA = 88.010 DEGREES
BETA = 91.841 DEGREES
GAMMA = 90.022 DEGREES
VOLUME OF CLUSTER = 1448.09322 ANGSTROMS**3 = 872.062 CM**3/MOLE
GRADIENT NORM = 4.23370 = 0.47334 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 11.729988 EV
HOMO LUMO ENERGIES (EV) = -11.730 -0.446
MOLECULAR WEIGHT = 3220.7296
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.05 GPa
Tv( 82) Pressure: 0.02 GPa
Tv( 83) Pressure: -0.02 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 2 MINUTES AND 7.689 SECONDS
COMPUTATION TIME = 2 MINUTES AND 5.203 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon difluoride dioxide (XeF2O2) (ICSD 10203)
Xe 0.41466319 +1 0.15275137 +1 0.44822661 +1
Xe -5.81247533 +1 -0.76565737 +1 -1.12104272 +1
Xe -1.58552497 +1 -4.26887807 +1 0.21307819 +1
Xe -3.61928126 +1 -1.72739450 +1 2.92323292 +1
O 0.42145186 +1 1.57870817 +1 -0.72460826 +1
O -5.69749393 +1 0.63165607 +1 -2.32305074 +1
O 0.36127910 +1 -1.26671074 +1 1.62759882 +1
O -5.89564602 +1 -2.17322302 +1 0.07138047 +1
O -1.54595977 +1 -2.81707203 +1 -0.92757351 +1
O -3.47322722 +1 -0.30882798 +1 1.74991316 +1
O -1.66388375 +1 -5.71184769 +1 1.36278786 +1
O -3.72591671 +1 -3.16822783 +1 4.07333222 +1
F -2.98106705 +1 1.19746615 +1 -0.23854482 +1
F -2.43281048 +1 -1.82007921 +1 -0.40336071 +1
F 1.79176191 +1 -1.95854953 +1 -1.95870486 +1
F -7.19786356 +1 1.35220445 +1 1.31212724 +1
F -5.02338460 +1 -3.20141390 +1 -0.41463646 +1
F -0.00189871 +1 -3.00256924 +1 3.38328915 +1
F -0.02895999 +1 -6.49264555 +1 -2.17033966 +1
F -4.83589577 +1 0.46425122 +1 5.35975929 +1
Xe 4.45684078 +1 3.65739926 +1 4.79602714 +1
Xe -1.62400394 +1 2.71194478 +1 3.13099813 +1
Xe 2.55773888 +1 -0.79721347 +1 4.51937625 +1
Xe 0.50218257 +1 1.75192895 +1 7.22909762 +1
O 4.47881930 +1 5.09353907 +1 3.63574828 +1
O -1.51851673 +1 4.10960627 +1 1.92822552 +1
O 4.39574070 +1 2.21918959 +1 5.95226717 +1
O -1.67858055 +1 1.29666436 +1 4.31639543 +1
O 2.60671408 +1 0.66330838 +1 3.39026835 +1
O 0.63810538 +1 3.16913162 +1 6.05270107 +1
O 2.47557407 +1 -2.24977588 +1 5.65670198 +1
O 0.39915127 +1 0.31199337 +1 8.38109947 +1
F 1.14064483 +1 4.66382341 +1 4.04777332 +1
F 1.69438765 +1 1.64516699 +1 3.89910835 +1
F 5.94726036 +1 1.55427380 +1 2.39691286 +1
F -3.03465349 +1 4.81405637 +1 5.61248398 +1
F -0.84117052 +1 0.25871171 +1 3.78926530 +1
F 4.06246554 +1 0.50859666 +1 7.73486538 +1
F 4.15027590 +1 -3.02329513 +1 2.07031907 +1
F -0.80237883 +1 3.95120642 +1 9.67510205 +1
Xe 0.04606382 +1 5.52983997 +1 -3.36676987 +1
Xe -6.19382672 +1 4.64306723 +1 -4.92240682 +1
Xe -1.86625389 +1 1.07958955 +1 -3.59191212 +1
Xe -3.87471175 +1 3.62055732 +1 -0.89034186 +1
O 0.10869270 +1 6.94427806 +1 -4.55239066 +1
O -6.15085002 +1 6.09470290 +1 -6.06252864 +1
O -0.04789728 +1 4.13429757 +1 -2.16097357 +1
O -6.21681460 +1 3.19199205 +1 -3.78108179 +1
O -1.83494147 +1 2.49002965 +1 -4.78379771 +1
O -3.82679611 +1 5.04529845 +1 -2.06390710 +1
O -1.94343993 +1 -0.31442895 +1 -2.38302339 +1
O -3.87739070 +1 2.19042527 +1 0.27745382 +1
F -3.61270468 +1 6.78028942 +1 -3.86184969 +1
F -2.72761970 +1 3.49749589 +1 -4.28877114 +1
F 1.36932601 +1 3.31087518 +1 -5.78793294 +1
F -7.79543633 +1 6.85629209 +1 -2.50958467 +1
F -5.29709849 +1 2.21538917 +1 -4.28561134 +1
F -0.46637495 +1 2.57792432 +1 -0.20565165 +1
F -0.43067967 +1 -1.01798711 +1 -6.02248197 +1
F -5.33879996 +1 5.76689886 +1 1.50333115 +1
Xe 4.09001163 +1 9.03051502 +1 0.97918965 +1
Xe -2.00942527 +1 8.11517051 +1 -0.67200253 +1
Xe 2.29691088 +1 4.54108694 +1 0.70691676 +1
Xe 0.25040387 +1 7.09322743 +1 3.40820262 +1
O 4.16509985 +1 10.44851364 +1 -0.20134608 +1
O -1.97653081 +1 9.55885798 +1 -1.82282165 +1
O 3.99371391 +1 7.62000710 +1 2.16746294 +1
O -2.00773719 +1 6.66355393 +1 0.46935785 +1
O 2.33991448 +1 5.95433135 +1 -0.48104579 +1
O 0.27720519 +1 8.51656723 +1 2.23218188 +1
O 2.21495026 +1 3.14359886 +1 1.91148662 +1
O 0.26236450 +1 5.66494667 +1 4.57872107 +1
F 0.52828691 +1 10.26999528 +1 0.45942611 +1
F 1.41037496 +1 6.94165200 +1 -0.01470718 +1
F 5.48550189 +1 6.79038200 +1 -1.46338086 +1
F -3.63546466 +1 10.33647068 +1 1.79937990 +1
F -1.12403802 +1 5.67309922 +1 -0.07293291 +1
F 3.61433115 +1 6.10484552 +1 4.16929657 +1
F 3.72974660 +1 2.44249450 +1 -1.78977063 +1
F -1.28456543 +1 9.26642903 +1 5.83377472 +1
Tv 6.35046216 +1 -2.54580679 +1 -3.97082147 +1
Tv 8.19036018 +1 7.07133919 +1 8.57570548 +1
Tv -0.82729204 +1 10.93218884 +1 -7.48235600 +1