SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 05:27:59 2021
No. of days remaining = 363
Empirical Formula: Lu24 I72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lutetium(iii) triiodide (LuI3)
h=-131.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2785.48640 KCAL/MOL = -11654.47511 KJ/MOL
H.o.F. per unit cell = -116.06193 KCAL, for 24 unit cells, unit cell = Lu1 I3
TOTAL ENERGY = -17511.91272 EV
ELECTRONIC ENERGY = -41897633.26412 EV
CORE-CORE REPULSION = 41880121.35141 EV
VOLUME OF UNIT CELL = 1006.435 CUBIC ANGSTROMS
DENSITY = 5.501 GRAMS/CC
A = 21.357 ANGSTROMS
B = 7.429 ANGSTROMS
C = 7.383 ANGSTROMS
ALPHA = 119.219 DEGREES
BETA = 86.347 DEGREES
GAMMA = 83.571 DEGREES
VOLUME OF CLUSTER = 4025.73807 ANGSTROMS**3 = 2424.354 CM**3/MOLE
GRADIENT NORM = 76.88366 = 7.84691 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.493173 EV
HOMO LUMO ENERGIES (EV) = -9.493 -5.528
MOLECULAR WEIGHT = 13336.3320
Pressure required to constrain translation vectors
Tv( 97) Pressure: 1.35 GPa
Tv( 98) Pressure: 0.21 GPa
Tv( 99) Pressure: 0.67 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 35 MINUTES AND 4.822 SECONDS
COMPUTATION TIME = 34 MINUTES AND 49.258 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lutetium(iii) triiodide (LuI3)
h=-131.0 hr=crc
Lu 0.60560123 +1 0.28980105 +1 -0.57748087 +1
I -5.34925962 +1 -6.91383865 +1 -1.03307936 +1
I -5.99140259 +1 -1.19503924 +1 -2.10295262 +1
I -3.04911111 +1 2.97050940 +1 -0.02963100 +1
I -2.26834858 +1 -0.37097244 +1 -1.71069828 +1
I -3.03436550 +1 -0.63320929 +1 -5.70612259 +1
I -13.22955270 +1 -4.73250634 +1 -1.67190795 +1
I -13.01330029 +1 -1.10020799 +1 0.12349498 +1
I -11.79796153 +1 2.69676292 +1 -0.41944755 +1
I -9.71688644 +1 -1.93078136 +1 -1.75940188 +1
I -8.82774397 +1 0.21070417 +1 1.15614141 +1
I -9.27608606 +1 -5.38450036 +1 -0.22756888 +1
I 1.80202162 +1 1.29921594 +1 -3.59010472 +1
I 1.07694652 +1 5.35011585 +1 -4.79809957 +1
I 0.18493521 +1 -2.17102211 +1 -3.91034525 +1
I 6.62373328 +1 -1.34484995 +1 0.47242077 +1
I 4.57867882 +1 1.21358660 +1 -6.18756439 +1
I 4.33479493 +1 1.79264405 +1 -0.69662556 +1
Lu -7.31082227 +1 -2.62720195 +1 1.06018168 +1
Lu -15.69856531 +1 -2.65865677 +1 -1.84599390 +1
Lu -6.78582270 +1 -4.15595809 +1 -2.53954118 +1
Lu -1.02479029 +1 3.09550755 +1 -2.94726376 +1
Lu -13.63486926 +1 0.73486854 +1 -2.43723575 +1
I -7.25117731 +1 2.21929850 +1 -1.62707985 +1
Lu 1.00788744 +1 7.43860349 +1 3.12542918 +1
I -5.11282730 +1 0.06495001 +1 1.59080122 +1
I -5.48220095 +1 6.27287641 +1 2.42047911 +1
I -2.53730788 +1 8.87167836 +1 3.93163160 +1
I -1.53314961 +1 5.71851030 +1 2.09781881 +1
I -1.59228670 +1 6.28675584 +1 -2.04801195 +1
I -11.77716209 +1 1.29758909 +1 3.32614835 +1
I -13.38798771 +1 5.14813299 +1 3.23657512 +1
I -12.12962497 +1 10.77784732 +1 3.13600868 +1
I -9.50998634 +1 4.34430620 +1 2.03556832 +1
I -9.07420306 +1 7.86275819 +1 3.32717288 +1
I -7.75562907 +1 1.81161568 +1 4.41511583 +1
I 1.52460651 +1 7.94112494 +1 0.04982690 +1
I 0.19771337 +1 11.49425168 +1 -1.07582988 +1
I 0.96718904 +1 3.65605131 +1 0.00988274 +1
I 4.23215043 +1 6.01136393 +1 2.31792234 +1
I 5.71852522 +1 7.37352149 +1 -1.27646974 +1
I 4.46687207 +1 10.02466256 +1 2.46958420 +1
Lu -7.52949731 +1 4.88615867 +1 4.87839776 +1
Lu -14.56302543 +1 1.75555665 +1 1.51720054 +1
Lu -6.53628889 +1 3.15306780 +1 1.31048972 +1
Lu -1.62824578 +1 9.21410445 +1 0.64440153 +1
Lu -14.31477800 +1 8.22939000 +1 1.99028780 +1
I -5.32342457 +1 9.96116380 +1 1.62021847 +1
Lu 0.90693614 +1 -6.86320113 +1 1.55150104 +1
I -3.69426724 +1 -11.62070439 +1 2.01201889 +1
I -4.98788420 +1 -7.85473379 +1 2.62200828 +1
I -1.86324044 +1 -5.33554274 +1 2.43486266 +1
I -1.00122062 +1 -9.20629159 +1 3.30887484 +1
I -1.44447819 +1 -6.64677898 +1 -1.18680261 +1
I -11.16984081 +1 -11.39918190 +1 1.25791079 +1
I -10.74094186 +1 -8.37555184 +1 3.81704438 +1
I -10.70403900 +1 -3.12308915 +1 2.56511863 +1
I -8.33550696 +1 -8.89133291 +1 0.71134295 +1
I -7.98745816 +1 -5.62454696 +1 3.41953056 +1
I -7.37928676 +1 -11.14724152 +1 3.46711866 +1
I 2.30782273 +1 -5.80882827 +1 -1.37003717 +1
I 3.03217010 +1 -1.78004549 +1 -1.27155879 +1
I 1.72863341 +1 -9.89864798 +1 0.70423424 +1
I 7.55737720 +1 -8.27708720 +1 3.72194348 +1
I 5.91324402 +1 -4.77622825 +1 -1.47749333 +1
I 6.82535201 +1 -4.45110204 +1 2.65609422 +1
Lu -5.95847662 +1 -7.48909418 +1 5.72953650 +1
Lu -13.76549440 +1 -9.74343476 +1 1.94322100 +1
Lu -5.73512522 +1 -10.60391579 +1 -0.15844963 +1
Lu -0.47080242 +1 -3.57419135 +1 -0.64052346 +1
Lu -12.28337955 +1 -6.08523084 +1 1.51363423 +1
I -4.06693448 +1 -3.49147640 +1 0.20849720 +1
Lu 0.11252698 +1 -0.39322259 +1 5.38310574 +1
I -2.84069969 +1 -6.74197151 +1 5.92868209 +1
I -3.75744268 +1 -0.62871597 +1 5.63554221 +1
I -1.31132871 +1 2.36201884 +1 6.25688337 +1
I -1.10067385 +1 -3.37430275 +1 5.45056779 +1
I -1.45619142 +1 -1.23413842 +1 2.11793393 +1
I -8.86513144 +1 -5.82619056 +1 7.12502803 +1
I -10.65091970 +1 -2.21876604 +1 6.51864906 +1
I -11.00024690 +1 4.41789601 +1 6.17852875 +1
I -7.25002270 +1 -1.97548472 +1 4.18907443 +1
I -7.25606923 +1 -0.22227105 +1 7.47409612 +1
I -5.38092876 +1 -3.98499172 +1 6.94758346 +1
I 2.08704377 +1 0.33842344 +1 2.53565539 +1
I 1.41720871 +1 3.86062401 +1 3.98436995 +1
I 1.66066923 +1 -3.49147610 +1 1.90514229 +1
I 7.17884599 +1 -1.51953351 +1 5.70458833 +1
I 5.96401569 +1 2.37279106 +1 2.73927503 +1
I 5.66535389 +1 3.96590237 +1 6.43912045 +1
Lu -5.20728834 +1 -1.19934129 +1 9.63289672 +1
Lu -11.56482979 +1 -5.10918079 +1 5.25606029 +1
Lu -4.82948136 +1 -4.23665304 +1 3.82645792 +1
Lu -0.93273864 +1 2.19765296 +1 2.59923027 +1
Lu -13.95083933 +1 2.59618403 +1 5.35900594 +1
I -4.09232397 +1 2.98884861 +1 3.87898220 +1
Tv 21.13698332 +1 2.64665019 +1 -1.53780372 +1
Tv 0.60027305 +1 12.90038752 +1 7.34658991 +1
Tv 3.04305774 +1 -12.53565096 +1 7.18601914 +1