SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:10:09 2021
No. of days remaining = 365
Empirical Formula: Rh16 F80 = 96 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(V) pentafluoride (RhF5) (ICSD 10173)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -345.53516 KCAL/MOL = -1445.71912 KJ/MOL
H.o.F. per unit cell = -21.59595 KCAL, for 16 unit cells, unit cell = Rh1 F5
TOTAL ENERGY = -43546.80757 EV
ELECTRONIC ENERGY = -88955519.34187 EV
CORE-CORE REPULSION = 88911972.53430 EV
VOLUME OF UNIT CELL = 782.109 CUBIC ANGSTROMS
DENSITY = 3.361 GRAMS/CC
A = 5.123 ANGSTROMS
B = 10.711 ANGSTROMS
C = 14.610 ANGSTROMS
ALPHA = 89.937 DEGREES
BETA = 102.711 DEGREES
GAMMA = 89.871 DEGREES
VOLUME OF CLUSTER = 1564.21856 ANGSTROMS**3 = 941.994 CM**3/MOLE
GRADIENT NORM = 4.00645 = 0.40891 PER ATOM
NO. OF FILLED LEVELS = 352
IONIZATION POTENTIAL = 10.216455 EV
HOMO LUMO ENERGIES (EV) = -10.216 -0.984
MOLECULAR WEIGHT = 3166.3600
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.02 GPa
Tv( 98) Pressure: 0.01 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 11 MINUTES AND 6.852 SECONDS
COMPUTATION TIME = 10 MINUTES AND 54.425 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(V) pentafluoride (RhF5) (ICSD 10173)
Rh 1.16372979 +1 -1.28339799 +1 1.26669185 +1
Rh -7.27428008 +1 3.33328686 +1 -3.80705329 +1
Rh 2.16640020 +1 2.70049802 +1 3.27763905 +1
Rh -4.58679998 +1 3.28631407 +1 -0.07988922 +1
Rh -0.37756202 +1 2.74983687 +1 -0.01630204 +1
Rh -5.41987440 +1 -0.31791208 +1 -1.98156058 +1
Rh 3.68149942 +1 -1.34037466 +1 4.57518749 +1
Rh -6.44656151 +1 6.92009220 +1 -1.91364976 +1
F 1.09729117 +1 -3.13191644 +1 1.56524071 +1
F -7.99487226 +1 4.49647000 +1 -5.07039345 +1
F 2.10437694 +1 4.54227489 +1 2.98457060 +1
F -3.98089913 +1 2.14781241 +1 1.27562864 +1
F 0.58232869 +1 -1.76662807 +1 -0.29632242 +1
F -8.25695490 +1 2.16781963 +1 -4.63545461 +1
F 2.75737438 +1 3.18485694 +1 4.83562379 +1
F -3.62064058 +1 4.45080521 +1 0.77089468 +1
F 2.30583854 +1 -0.03119734 +1 1.47603926 +1
F -7.13238530 +1 3.37832334 +1 -2.10769165 +1
F 1.03780064 +1 1.43730784 +1 3.07323235 +1
F -4.64754282 +1 3.21553917 +1 -1.78328674 +1
F -0.34846472 +1 -1.32745773 +1 2.11443601 +1
F -5.91900470 +1 3.28544576 +1 -4.88776562 +1
F 3.67180382 +1 2.79938098 +1 2.42495079 +1
F -5.99807351 +1 3.37605859 +1 0.92239906 +1
F 0.38457511 +1 0.25827089 +1 0.66239576 +1
F -6.49505201 +1 1.75523825 +1 -3.28241696 +1
F 2.97211320 +1 1.15799579 +1 3.85656077 +1
F -5.32188690 +1 4.86589136 +1 -0.65937198 +1
F 2.20142033 +1 -1.52068348 +1 3.41839371 +1
F -6.47872353 +1 5.49388080 +1 -3.14560817 +1
F 1.11359273 +1 2.91930342 +1 1.11431375 +1
F -5.37996267 +1 1.11621218 +1 -0.75988035 +1
F -0.50936415 +1 4.45355998 +1 0.30075100 +1
F -4.35944966 +1 -1.03931704 +1 -0.80749386 +1
F 3.80116087 +1 -3.05352947 +1 4.30741671 +1
F -7.53785839 +1 7.63151225 +1 -3.06589031 +1
F 0.92761518 +1 2.09130632 +1 -0.87561762 +1
F -7.03852333 +1 0.04516577 +1 -1.62747805 +1
F 2.36669951 +1 -0.63943091 +1 5.38548252 +1
F -4.82588185 +1 6.60662341 +1 -2.29848932 +1
F -2.12499987 +1 2.81777706 +1 -0.49993475 +1
F -4.77030285 +1 -1.53533034 +1 -3.15338455 +1
F 5.40994868 +1 -1.41716468 +1 5.10062033 +1
F -7.10282221 +1 8.10819041 +1 -0.71631550 +1
F -0.99601597 +1 2.28560045 +1 1.53119896 +1
F -4.18497957 +1 0.71380503 +1 -2.61975993 +1
F 4.34170461 +1 -0.94439783 +1 3.02462449 +1
F -7.64111065 +1 5.84897930 +1 -1.26552052 +1
Rh -2.46126868 +1 -2.86551111 +1 4.69267194 +1
Rh -10.90747207 +1 1.74112349 +1 -0.38270281 +1
Rh -1.46264667 +1 1.11314522 +1 6.67615006 +1
Rh -8.23483368 +1 1.67455284 +1 3.33914062 +1
Rh -4.00258414 +1 1.16340182 +1 3.38579596 +1
Rh -9.05292020 +1 -1.90421772 +1 1.43478474 +1
Rh 0.06056394 +1 -2.92112801 +1 7.99245938 +1
Rh -10.06867904 +1 5.34303550 +1 1.50179964 +1
F -2.39851564 +1 -4.70767073 +1 4.96470733 +1
F -11.52439460 +1 2.88758696 +1 -1.72690834 +1
F -1.38272221 +1 2.95918137 +1 6.35284619 +1
F -7.53104936 +1 0.51764787 +1 4.61978515 +1
F -3.05859226 +1 -3.34314633 +1 3.13487998 +1
F -11.86764768 +1 0.57959728 +1 -1.24286044 +1
F -0.83904156 +1 1.60326608 +1 8.21997380 +1
F -7.26249925 +1 2.84047205 +1 4.17881899 +1
F -1.34592907 +1 -1.59172100 +1 4.90613866 +1
F -10.84242129 +1 1.80104304 +1 1.32166395 +1
F -2.63715367 +1 -0.11308772 +1 6.50451849 +1
F -8.35107099 +1 1.62768912 +1 1.63767931 +1
F -3.96332470 +1 -2.97718766 +1 5.55319074 +1
F -9.49150735 +1 1.66844371 +1 -1.38045041 +1
F 0.03003242 +1 1.11443027 +1 5.79415703 +1
F -9.60559299 +1 1.72397024 +1 4.39996728 +1
F -3.27898131 +1 -1.32811300 +1 4.11838174 +1
F -10.17180633 +1 0.15810431 +1 0.18385004 +1
F -0.70733514 +1 -0.43913625 +1 7.28596069 +1
F -9.00731452 +1 3.25062542 +1 2.80166461 +1
F -1.42532755 +1 -3.09248313 +1 6.85116789 +1
F -10.11723125 +1 3.89898924 +1 0.28836042 +1
F -2.51866367 +1 1.33891894 +1 4.53583868 +1
F -9.03953771 +1 -0.47882742 +1 2.66443437 +1
F -4.12428107 +1 2.87328533 +1 3.66929153 +1
F -7.96298474 +1 -2.60528891 +1 2.59495150 +1
F 0.19931016 +1 -4.62550541 +1 7.67953730 +1
F -11.12449994 +1 6.06256272 +1 0.32264361 +1
F -2.69156517 +1 0.46463102 +1 2.56840465 +1
F -10.67915180 +1 -1.60043252 +1 1.80476028 +1
F -1.24930153 +1 -2.26411122 +1 8.84444705 +1
F -8.45288150 +1 4.96588660 +1 1.15281344 +1
F -5.73278450 +1 1.23836553 +1 2.86181222 +1
F -8.37257379 +1 -3.08987794 +1 0.24427997 +1
F 1.80537139 +1 -2.99109516 +1 8.47733786 +1
F -10.70814897 +1 6.56861933 +1 2.66646907 +1
F -4.65989627 +1 0.75302270 +1 4.93346722 +1
F -7.86164938 +1 -0.82778812 +1 0.79203555 +1
F 0.68959451 +1 -2.46637665 +1 6.44665269 +1
F -11.31106233 +1 4.32447589 +1 2.14672745 +1
Tv -6.99607315 +1 -3.24999623 +1 6.74370680 +1
Tv 5.04405010 +1 5.29958775 +1 7.82342990 +1
Tv 10.14903346 +1 -10.49375242 +1 0.58715845 +1