SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:03:17 2021
No. of days remaining = 365
Empirical Formula: I36 Re12 = 48 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iii) triiodide (ReI3) (ICSD 1250140)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -618.42728 KCAL/MOL = -2587.49976 KJ/MOL
H.o.F. per unit cell = -51.53561 KCAL, for 12 unit cells, unit cell = I3 Re1
TOTAL ENERGY = -10790.42039 EV
ELECTRONIC ENERGY = -24525775.72553 EV
CORE-CORE REPULSION = 24514985.30515 EV
VOLUME OF UNIT CELL = 906.679 CUBIC ANGSTROMS
DENSITY = 6.230 GRAMS/CC
A = 9.761 ANGSTROMS
B = 11.203 ANGSTROMS
C = 8.913 ANGSTROMS
ALPHA = 89.451 DEGREES
BETA = 111.514 DEGREES
GAMMA = 90.307 DEGREES
VOLUME OF CLUSTER = 1813.35861 ANGSTROMS**3 = 1092.029 CM**3/MOLE
GRADIENT NORM = 4.42793 = 0.63912 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 8.002271 EV
HOMO LUMO ENERGIES (EV) = -8.002 -4.476
MOLECULAR WEIGHT = 6803.0460
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.02 GPa
Tv( 50) Pressure: -0.02 GPa
Tv( 51) Pressure: 0.06 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 9 MINUTES AND 45.523 SECONDS
COMPUTATION TIME = 9 MINUTES AND 36.500 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iii) triiodide (ReI3) (ICSD 1250140)
I 0.06530293 +1 0.19292802 +1 0.17926689 +1
I 2.49624205 +1 -8.78382826 +1 -9.19099478 +1
I 4.54149207 +1 -5.92158385 +1 -9.34662326 +1
I 2.11568914 +1 3.05148058 +1 0.05608017 +1
I 1.22830626 +1 -1.92351765 +1 -2.58118202 +1
I 0.19473191 +1 -8.19004850 +1 -6.40128034 +1
I 3.38239583 +1 -3.78858732 +1 -6.59809971 +1
I 4.41753893 +1 2.47671837 +1 -2.74779403 +1
Re 2.38752839 +1 -0.80132219 +1 -0.37274981 +1
Re 0.82722601 +1 -6.86911218 +1 -8.71646161 +1
Re 2.22033433 +1 -4.92538206 +1 -8.79799946 +1
Re 3.78085075 +1 1.14204683 +1 -0.44454570 +1
I 4.14269222 +1 -2.82039014 +1 -0.59754024 +1
I -1.63501050 +1 -5.81757666 +1 -8.45359792 +1
I 0.45916229 +1 -2.91070380 +1 -8.58313278 +1
I 6.24440416 +1 0.08742564 +1 -0.70046555 +1
I 0.85063754 +1 1.66996698 +1 -3.42576940 +1
I 3.76752253 +1 -7.37257541 +1 -5.73226752 +1
Re 2.81576325 +1 0.28969938 +1 -2.43218847 +1
Re 1.79800318 +1 -6.00813036 +1 -6.73395819 +1
I 3.53103571 +1 -0.06560364 +1 1.93247578 +1
I 1.07688797 +1 -5.67753600 +1 -11.09957977 +1
I 4.48408820 +1 -0.96214277 +1 -3.97434563 +1
I 0.13574397 +1 -4.74822268 +1 -5.19023803 +1
I 6.61865105 +1 -4.49593395 +1 -3.58536444 +1
I 9.04098315 +1 -13.47036539 +1 -13.00648217 +1
I 11.08957312 +1 -10.61111620 +1 -13.13241164 +1
I 8.66187637 +1 -1.63504714 +1 -3.74264184 +1
I 7.77309156 +1 -6.62849521 +1 -6.33869852 +1
I 6.73732816 +1 -12.90093521 +1 -10.20378713 +1
I 9.92425706 +1 -8.50143726 +1 -10.36420967 +1
I 10.96184852 +1 -2.23005641 +1 -6.53590118 +1
Re 8.93701307 +1 -5.49389127 +1 -4.13944993 +1
Re 7.37231592 +1 -11.56130589 +1 -12.50616220 +1
Re 8.76807060 +1 -9.61963703 +1 -12.57472264 +1
Re 10.32868441 +1 -3.55159903 +1 -4.22100560 +1
I 10.69858120 +1 -7.50713959 +1 -4.35629020 +1
I 4.91318833 +1 -10.50551498 +1 -12.24252415 +1
I 7.01245724 +1 -7.60171644 +1 -12.34676714 +1
I 12.79089460 +1 -4.60389521 +1 -4.48955939 +1
I 7.38595724 +1 -3.04287750 +1 -7.20327171 +1
I 10.30387387 +1 -12.09986683 +1 -9.52689443 +1
Re 9.35540938 +1 -4.40835863 +1 -6.20293265 +1
Re 8.34207153 +1 -10.71676767 +1 -10.51727569 +1
I 10.08041008 +1 -4.74159151 +1 -1.83638231 +1
I 7.62647961 +1 -10.35471032 +1 -14.88279420 +1
I 11.01350197 +1 -5.66741050 +1 -7.75510831 +1
I 6.67808487 +1 -9.46707460 +1 -8.96329616 +1
Tv 0.71940858 +1 -0.19063777 +1 9.73216216 +1
Tv 6.53870817 +1 9.08898400 +1 -0.36547969 +1
Tv 13.00325654 +1 -9.45380536 +1 -7.70301280 +1