SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:56:13 2021
No. of days remaining = 363
Empirical Formula: Fe24 F72 = 96 atoms
MERS=(1,2,2) UHF PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) trifluoride (FeF3)
h=-236.5 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5174.42876 KCAL/MOL = -21649.80995 KJ/MOL
H.o.F. per unit cell = -215.60120 KCAL, for 24 unit cells, unit cell = Fe1 F3
TOTAL ENERGY = -43169.52317 EV
ELECTRONIC ENERGY = -239434301.67175 EV
CORE-CORE REPULSION = 239391132.14858 EV
VOLUME OF UNIT CELL = 191.235 CUBIC ANGSTROMS
DENSITY = 5.879 GRAMS/CC
A = 15.651 ANGSTROMS
B = 4.164 ANGSTROMS
C = 4.126 ANGSTROMS
ALPHA = 134.272 DEGREES
BETA = 83.610 DEGREES
GAMMA = 95.867 DEGREES
VOLUME OF CLUSTER = 764.93921 ANGSTROMS**3 = 460.657 CM**3/MOLE
GRADIENT NORM = 4.19797 = 0.42845 PER ATOM
(SZ) = 0.000000
(S**2) = 14.803790
NO. OF ALPHA ELECTRONS = 348
NO. OF BETA ELECTRONS = 348
IONIZATION POTENTIAL = 10.399737 EV
ALPHA SOMO LUMO (EV) = -10.400 -4.089
BETA SOMO LUMO (EV) = -10.583 -4.240
MOLECULAR WEIGHT = 2708.2128
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.25 GPa
Tv( 98) Pressure: 0.07 GPa
Tv( 99) Pressure: 0.04 GPa
SCF CALCULATIONS = 45
WALL-CLOCK TIME = 1 HOUR 13 MINUTES AND 16.528 SECONDS
COMPUTATION TIME = 1 HOUR 12 MINUTES AND 47.747 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) trifluoride (FeF3)
h=-236.5 hr=guess
Fe -0.38402304 +1 0.90700354 +1 -0.50062206 +1
Fe 1.89640426 +1 -0.23974825 +1 1.76846131 +1
Fe -4.90283378 +1 3.28319351 +1 -5.02891797 +1
Fe -2.64764980 +1 2.09092875 +1 -2.77108555 +1
Fe 4.21587498 +1 -1.50449972 +1 4.02650265 +1
F 3.29882839 +1 -1.23810843 +1 2.37186238 +1
F 3.17065716 +1 0.79943407 +1 2.64629520 +1
F 3.47045750 +1 -0.49843914 +1 0.33670760 +1
F -3.99022749 +1 3.26211714 +1 -3.43300365 +1
F -3.92662828 +1 1.16143799 +1 -3.65689500 +1
F -4.08200669 +1 2.18934330 +1 -1.58603749 +1
F -1.25275462 +1 0.94148875 +1 -2.09738838 +1
F -2.18875272 +1 0.63445857 +1 -0.32751960 +1
F -1.39283480 +1 2.57980202 +1 0.21574163 +1
F 5.07136772 +1 -1.75309297 +1 5.69323622 +1
F 5.99645634 +1 -1.18027420 +1 3.90287832 +1
F 5.14668102 +1 -3.08814721 +1 3.36209626 +1
F -5.78940916 +1 3.37343618 +1 -6.68827353 +1
F -6.71015005 +1 2.94397993 +1 -4.90672620 +1
F -5.90291794 +1 4.82914120 +1 -4.34400531 +1
F 0.52848471 +1 0.81467168 +1 1.13553976 +1
F 1.41218831 +1 1.21752783 +1 -0.65929060 +1
F 0.74737067 +1 -0.75235348 +1 -1.21105293 +1
Fe -7.17268485 +1 4.39262425 +1 -7.31458046 +1
Fe -0.32500341 +1 0.44947903 +1 -4.62488975 +1
Fe 2.00215378 +1 -0.72985101 +1 -2.39349889 +1
Fe -4.85378190 +1 2.74837196 +1 -9.19265472 +1
Fe -2.58783646 +1 1.61643351 +1 -6.91113167 +1
Fe 4.25307168 +1 -1.96615375 +1 -0.10524836 +1
F 3.40041248 +1 -1.71412661 +1 -1.75646303 +1
F 3.18957008 +1 0.39811734 +1 -1.57700538 +1
F 3.29058785 +1 -0.80353081 +1 -3.54640739 +1
F -3.88821726 +1 2.70651326 +1 -7.46480525 +1
F -3.87524140 +1 0.63146295 +1 -7.76485997 +1
F -3.89261774 +1 1.63526440 +1 -5.76031241 +1
F -1.28774068 +1 0.51852579 +1 -6.35849401 +1
F -2.14747240 +1 0.19273453 +1 -4.50199984 +1
F -1.19011962 +1 1.98152996 +1 -3.96743972 +1
F 5.03283877 +1 -2.24794618 +1 1.49798070 +1
F 6.03507046 +1 -1.73618525 +1 -0.28357080 +1
F 5.00906046 +1 -3.44726376 +1 -0.54774072 +1
F -5.74965932 +1 2.82396878 +1 -10.84237234 +1
F -6.67666664 +1 2.46410335 +1 -9.03758336 +1
F -5.74578506 +1 4.26083036 +1 -8.58276560 +1
F 0.65153274 +1 0.30971561 +1 -2.91318225 +1
F 1.49767692 +1 0.71411074 +1 -4.77618888 +1
F 0.55790986 +1 -1.05345260 +1 -5.22896200 +1
Fe -7.14522438 +1 3.88720752 +1 -11.43577935 +1
Fe 0.33838341 +1 4.12302253 +1 2.01155148 +1
Fe 2.61776819 +1 2.93018121 +1 4.27982298 +1
Fe -4.25130795 +1 6.42800149 +1 -2.51173753 +1
Fe -1.96347501 +1 5.27930219 +1 -0.24467660 +1
Fe 4.87670650 +1 1.72192207 +1 6.56611990 +1
F 4.13332159 +1 2.10144903 +1 4.93292815 +1
F 3.81736906 +1 4.16425111 +1 5.12474763 +1
F 3.90186867 +1 2.69384774 +1 2.92630078 +1
F -3.48367595 +1 6.11094375 +1 -0.89041509 +1
F -3.12939951 +1 4.00505119 +1 -1.04029229 +1
F -3.16311357 +1 5.59399987 +1 1.19539804 +1
F -0.41300651 +1 4.46333349 +1 0.40252253 +1
F -1.39341756 +1 3.57560556 +1 2.21626360 +1
F -0.68471996 +1 5.46635748 +1 2.32620878 +1
F 5.58819667 +1 1.30998047 +1 8.18823713 +1
F 6.62848308 +1 1.94120063 +1 6.40928669 +1
F 5.60852109 +1 0.23241251 +1 6.13449200 +1
F -5.01390444 +1 6.76873471 +1 -4.12753939 +1
F -5.97200377 +1 6.02453792 +1 -2.33176646 +1
F -5.18394898 +1 7.84624735 +1 -2.12576535 +1
F 1.09521911 +1 3.77033521 +1 3.62091588 +1
F 2.11303086 +1 4.57369528 +1 1.84938885 +1
F 1.30025866 +1 2.72925939 +1 1.65714441 +1
Fe -6.54043579 +1 7.59940300 +1 -4.77895178 +1
Fe 0.37808550 +1 3.60873410 +1 -2.13216316 +1
Fe 2.64936377 +1 2.41882557 +1 0.15125178 +1
Fe -4.19107062 +1 5.95528556 +1 -6.62452012 +1
Fe -1.89942772 +1 4.78865692 +1 -4.38283856 +1
Fe 4.94031590 +1 1.21141992 +1 2.42653628 +1
F 4.06727665 +1 1.52019979 +1 0.71413376 +1
F 3.89963975 +1 3.59929923 +1 0.96602091 +1
F 4.13483019 +1 2.16764080 +1 -1.30826245 +1
F -3.41002167 +1 5.57453827 +1 -4.90603105 +1
F -3.07628977 +1 3.56155665 +1 -5.21749385 +1
F -3.17924897 +1 5.10945935 +1 -2.81970752 +1
F -0.38297109 +1 4.00283388 +1 -3.85509091 +1
F -1.36214373 +1 3.03369932 +1 -1.89662557 +1
F -0.74146813 +1 4.96701148 +1 -1.67890976 +1
F 5.79138852 +1 0.89845812 +1 4.13544991 +1
F 6.70610060 +1 1.60291184 +1 2.22702826 +1
F 5.93683694 +1 -0.27938600 +1 1.92489107 +1
F -4.99438844 +1 6.29033482 +1 -8.34467939 +1
F -5.95959943 +1 5.41346891 +1 -6.40761747 +1
F -5.29930898 +1 7.32955128 +1 -6.19590569 +1
F 1.20433769 +1 3.26633517 +1 -0.40613599 +1
F 2.14237967 +1 4.15351513 +1 -2.35094353 +1
F 1.48501537 +1 2.22949819 +1 -2.58164460 +1
Fe -6.44538698 +1 7.12818455 +1 -8.91477582 +1
Tv 15.26461273 +1 -2.70528895 +1 2.14833949 +1
Tv 0.11610434 +1 -0.98650234 +1 -8.26909746 +1
Tv 1.35922132 +1 6.37495530 +1 5.06045239 +1