SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:35:28 2021
No. of days remaining = 365
Empirical Formula: I48 Rh16 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) triiodide (RhI3) (ICSD 541773)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 647.00151 KCAL/MOL = 2707.05430 KJ/MOL
H.o.F. per unit cell = 40.43759 KCAL, for 16 unit cells, unit cell = I3 Rh1
TOTAL ENERGY = -17169.33015 EV
ELECTRONIC ENERGY = -31866331.84399 EV
CORE-CORE REPULSION = 31849162.51384 EV
VOLUME OF UNIT CELL = 698.461 CUBIC ANGSTROMS
DENSITY = 4.599 GRAMS/CC
A = 7.581 ANGSTROMS
B = 12.778 ANGSTROMS
C = 7.698 ANGSTROMS
ALPHA = 90.007 DEGREES
BETA = 110.495 DEGREES
GAMMA = 89.854 DEGREES
VOLUME OF CLUSTER = 2793.84550 ANGSTROMS**3 = 1682.492 CM**3/MOLE
GRADIENT NORM = 4.93671 = 0.61709 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 8.277305 EV
HOMO LUMO ENERGIES (EV) = -8.277 -2.463
MOLECULAR WEIGHT = 7737.9040
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.03 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: -0.04 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 19 MINUTES AND 16.230 SECONDS
COMPUTATION TIME = 18 MINUTES AND 59.192 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) triiodide (RhI3) (ICSD 541773)
I -0.46272379 +1 0.46038484 +1 -0.07411726 +1
I -4.68707399 +1 0.62162794 +1 0.94179347 +1
I -4.28001804 +1 -7.96713072 +1 0.58479146 +1
I -0.38348326 +1 -7.98279264 +1 0.29244427 +1
I -2.22309759 +1 -6.24417139 +1 3.92323058 +1
I -2.58218489 +1 -6.12832894 +1 -2.41470334 +1
I -2.60566207 +1 -1.64862930 +1 -2.59211589 +1
I -2.30102563 +1 -1.70261763 +1 3.39524223 +1
I -0.42639917 +1 -3.73606892 +1 0.65506779 +1
I -4.38141402 +1 -3.72363420 +1 0.74212178 +1
I 1.82604652 +1 2.72667562 +1 -2.89259785 +1
I -2.60247681 +1 2.24554326 +1 -2.82636451 +1
Rh -2.39387592 +1 -2.06787467 +1 0.83196349 +1
Rh -2.34504116 +1 -6.29911539 +1 0.15320579 +1
Rh 0.19051454 +1 4.72785170 +1 -3.07073904 +1
Rh -0.90725129 +1 0.30030976 +1 -2.61993947 +1
I 4.59849533 +1 0.37366265 +1 5.65445065 +1
I 0.37361425 +1 0.30121259 +1 6.48159991 +1
I 0.44330671 +1 -8.06046050 +1 6.86002282 +1
I 4.66974307 +1 -8.03328978 +1 6.02599809 +1
I 2.73191541 +1 -6.06955497 +1 9.34838239 +1
I 2.37907708 +1 -6.06897181 +1 3.49398230 +1
I 2.34220378 +1 -1.61732103 +1 3.16476482 +1
I 2.67346307 +1 -1.66269379 +1 9.01138724 +1
I 4.64330057 +1 -4.12292906 +1 6.05615084 +1
I 0.38658740 +1 -3.60876483 +1 6.46459704 +1
I 6.65392239 +1 2.64633733 +1 2.72178917 +1
I 2.37822658 +1 2.28466198 +1 3.02520312 +1
Rh 2.07583575 +1 -1.64565451 +1 6.49268218 +1
Rh 2.96050650 +1 -6.09108123 +1 6.01573142 +1
Rh 5.05567901 +1 4.68422198 +1 2.65738715 +1
Rh 4.06125574 +1 0.31852949 +1 3.12115933 +1
I 3.36417838 +1 0.16525307 +1 -6.36711207 +1
I -0.52955951 +1 0.22499258 +1 -5.96137342 +1
I -0.52698743 +1 -8.20910013 +1 -5.59578829 +1
I 3.73623061 +1 -8.34136076 +1 -6.48821444 +1
I 1.71643740 +1 -6.16668767 +1 -3.07696747 +1
I 1.29285734 +1 -6.02109536 +1 -9.00133809 +1
I 1.14689932 +1 -1.44628944 +1 -9.55440165 +1
I 1.70321521 +1 -1.59621080 +1 -3.28691340 +1
I 3.42758137 +1 -4.06062131 +1 -6.34873651 +1
I -0.53720280 +1 -4.02677720 +1 -6.20884823 +1
I 5.54588777 +1 2.47946323 +1 -9.48925627 +1
I 1.29952208 +1 2.45885353 +1 -9.51583656 +1
Rh 1.42234271 +1 -1.47410110 +1 -5.85488039 +1
Rh 1.42451645 +1 -5.69988593 +1 -6.43230186 +1
Rh 3.95303266 +1 4.48226675 +1 -9.08935280 +1
Rh 2.89868372 +1 0.44537648 +1 -9.81530291 +1
I 8.44786692 +1 0.23294865 +1 -1.01328975 +1
I 4.28226585 +1 0.16896758 +1 -0.21030390 +1
I 4.28374641 +1 -8.12072642 +1 0.13785351 +1
I 8.53752633 +1 -8.07245240 +1 -0.65490614 +1
I 6.60229884 +1 -6.22589542 +1 2.66908618 +1
I 6.23339487 +1 -6.11174357 +1 -3.18950713 +1
I 6.17309026 +1 -1.71655094 +1 -3.53151665 +1
I 6.52082906 +1 -1.78720520 +1 2.34045150 +1
I 8.50156048 +1 -4.16623681 +1 -0.62261940 +1
I 4.24434231 +1 -3.73572182 +1 -0.20821535 +1
I 10.55552392 +1 2.63237611 +1 -3.88782505 +1
I 6.27081531 +1 2.19512192 +1 -3.59497668 +1
Rh 5.96487821 +1 -1.80004514 +1 -0.18839220 +1
Rh 6.82103422 +1 -6.13629043 +1 -0.66857401 +1
Rh 8.90628224 +1 4.62999946 +1 -3.96940972 +1
Rh 7.91813860 +1 0.19623397 +1 -3.54940868 +1
Tv 9.66262237 +1 -0.13456622 +1 11.68225561 +1
Tv 0.24931155 +1 12.77566640 +1 -0.01671872 +1
Tv 7.67458389 +1 -0.16921791 +1 -13.34565779 +1