SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:22:22 2021
No. of days remaining = 363
Empirical Formula: Nb8 I40 = 48 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) pentaiodide (NbI5) (ICSD 10457)
h=-64.2 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -554.40090 KCAL/MOL = -2319.61338 KJ/MOL
H.o.F. per unit cell = -69.30011 KCAL, for 8 unit cells, unit cell = Nb1 I5
TOTAL ENERGY = -10068.99599 EV
ELECTRONIC ENERGY = -23289484.67856 EV
CORE-CORE REPULSION = 23279415.68257 EV
VOLUME OF UNIT CELL = 544.805 CUBIC ANGSTROMS
DENSITY = 4.434 GRAMS/CC
A = 7.082 ANGSTROMS
B = 11.686 ANGSTROMS
C = 8.001 ANGSTROMS
ALPHA = 106.809 DEGREES
BETA = 117.992 DEGREES
GAMMA = 93.313 DEGREES
VOLUME OF CLUSTER = 2179.21949 ANGSTROMS**3 = 1312.356 CM**3/MOLE
GRADIENT NORM = 11.76521 = 1.69816 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 8.748081 EV
HOMO LUMO ENERGIES (EV) = -8.748 -1.791
MOLECULAR WEIGHT = 5819.4312
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.09 GPa
Tv( 50) Pressure: -0.24 GPa
Tv( 51) Pressure: -0.06 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 20 MINUTES AND 29.977 SECONDS
COMPUTATION TIME = 20 MINUTES AND 21.746 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) pentaiodide (NbI5) (ICSD 10457)
h=-64.2 hr=dean
Nb 0.30526526 +1 -0.91042647 +1 -0.42644777 +1
Nb -3.84677124 +1 3.09413141 +1 -0.74170146 +1
I -1.14059133 +1 -1.23123601 +1 1.85469852 +1
I -2.39286452 +1 3.38141197 +1 -3.01457357 +1
I 1.11083097 +1 0.98490246 +1 -2.27371010 +1
I -4.66831426 +1 1.20426295 +1 1.11330981 +1
I 2.11453414 +1 0.39554361 +1 1.20685255 +1
I -5.67156425 +1 1.79759057 +1 -2.36511187 +1
I 1.34019524 +1 -3.21469626 +1 -1.09162817 +1
I -4.85880760 +1 5.42214233 +1 -0.12706279 +1
I -1.43338123 +1 2.85541088 +1 0.53858005 +1
I -2.11920631 +1 -0.68239318 +1 -1.68594184 +1
Nb 3.90468320 +1 4.81329072 +1 -2.49797818 +1
Nb -0.24262274 +1 8.84458011 +1 -2.80615960 +1
I 2.46780521 +1 4.56279378 +1 -0.20155566 +1
I 1.20073647 +1 9.05873345 +1 -5.09631164 +1
I 4.72619633 +1 6.66224976 +1 -4.38114964 +1
I -1.07583855 +1 6.99636763 +1 -0.92136948 +1
I 5.75664389 +1 6.10828377 +1 -0.90516066 +1
I -2.10754584 +1 7.56313845 +1 -4.39602875 +1
I 4.90327547 +1 2.48815175 +1 -3.14233180 +1
I -1.23878218 +1 11.18316465 +1 -2.20664820 +1
I 2.18250258 +1 8.58546044 +1 -1.54812454 +1
I 1.47122629 +1 5.06321503 +1 -3.74026735 +1
Nb 0.15360849 +1 -2.35639973 +1 7.34397381 +1
Nb -3.95362261 +1 1.60371831 +1 7.01744852 +1
I -1.30603238 +1 -2.65132720 +1 9.61860144 +1
I -2.49670678 +1 1.92034008 +1 4.74259855 +1
I 0.98689847 +1 -0.48511051 +1 5.48358799 +1
I -4.78238011 +1 -0.25838662 +1 8.89021140 +1
I 1.95835501 +1 -1.04193991 +1 8.97842583 +1
I -5.74452639 +1 0.27349550 +1 5.38951093 +1
I 1.17580151 +1 -4.67153646 +1 6.70394563 +1
I -4.98285297 +1 3.91480535 +1 7.66404028 +1
I -1.53521032 +1 1.37035012 +1 8.28878885 +1
I -2.25786054 +1 -2.13390954 +1 6.06253607 +1
Nb 3.74550975 +1 3.36155832 +1 5.27199795 +1
Nb -0.35131259 +1 7.36164138 +1 4.95254673 +1
I 2.29476153 +1 3.13529369 +1 7.56141008 +1
I 1.09489380 +1 7.59749720 +1 2.65817200 +1
I 4.59481678 +1 5.19000865 +1 3.37962817 +1
I -1.19487614 +1 5.54454932 +1 6.85671578 +1
I 5.58965119 +1 4.66330852 +1 6.86956230 +1
I -2.19078319 +1 6.04866340 +1 3.36374230 +1
I 4.74507137 +1 1.02974050 +1 4.65575662 +1
I -1.35153439 +1 9.68963180 +1 5.58405022 +1
I 2.07975469 +1 7.09898178 +1 6.19884538 +1
I 1.32550775 +1 3.60604878 +1 4.00743596 +1
Tv 7.16492142 +1 11.47252284 +1 -4.20126216 +1
Tv 7.72116867 +1 -7.38757888 +1 -4.72899338 +1
Tv -0.49545174 +1 -3.22596515 +1 15.66515096 +1