SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:13:59 2021
No. of days remaining = 363
Empirical Formula: Nb24 I8 Cl48 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium chloride iodide ((Nb6Cl12)I2) (ICSD 65968)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1973.44332 KCAL/MOL = -8256.88685 KJ/MOL
H.o.F. per unit cell = -246.68041 KCAL, for 8 unit cells, unit cell = Nb3 I1 Cl6
TOTAL ENERGY = -17939.07729 EV
ELECTRONIC ENERGY = -59676607.85132 EV
CORE-CORE REPULSION = 59658668.77403 EV
VOLUME OF UNIT CELL = 2076.340 CUBIC ANGSTROMS
DENSITY = 3.956 GRAMS/CC
A = 12.767 ANGSTROMS
B = 12.726 ANGSTROMS
C = 12.779 ANGSTROMS
ALPHA = 90.037 DEGREES
BETA = 90.078 DEGREES
GAMMA = 89.847 DEGREES
GRADIENT NORM = 21.84820 = 2.44270 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 6.591014 EV
HOMO LUMO ENERGIES (EV) = -6.591 -2.413
MOLECULAR WEIGHT = 4946.7336
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.11 GPa
Tv( 82) Pressure: -0.12 GPa
Tv( 83) Pressure: 0.32 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 46 MINUTES AND 20.672 SECONDS
COMPUTATION TIME = 46 MINUTES AND 5.058 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium chloride iodide ((Nb6Cl12)I2) (ICSD 65968)
Nb 0.20854387 +1 0.05035419 +1 -0.08489795 +1
Nb -2.67756801 +1 -7.36317851 +1 6.80622493 +1
Nb -9.46406169 +1 -2.96350797 +1 6.84213475 +1
Nb -0.96932025 +1 -1.32951180 +1 9.94534803 +1
Nb -1.48503353 +1 1.73891576 +1 9.83063667 +1
Nb -10.32488009 +1 -5.21773955 +1 4.95365047 +1
Nb -0.01228515 +1 -5.86387004 +1 7.31075986 +1
Nb -1.10584230 +1 -2.25185917 +1 1.48602664 +1
Nb -0.83472159 +1 -6.67777050 +1 4.45746615 +1
Nb -2.87422350 +1 0.00094091 +1 0.30361537 +1
Nb -1.67597109 +1 0.25368319 +1 12.54394144 +1
Nb -7.47865571 +1 -5.24262790 +1 6.25149902 +1
Nb -2.47258001 +1 -0.17014307 +1 3.30531026 +1
Nb 1.46662322 +1 -8.02813931 +1 5.81589374 +1
Nb -7.88530775 +1 -4.68051074 +1 3.22222121 +1
Nb -4.11808544 +1 1.34589334 +1 11.18804038 +1
Nb -3.71916969 +1 -1.64418125 +1 11.36978628 +1
Nb -7.00650690 +1 -2.43060379 +1 5.15972738 +1
Nb -1.16299164 +1 -9.54783633 +1 5.34436039 +1
Nb -1.14390302 +1 2.04254872 +1 1.68814677 +1
Nb -0.30124357 +1 -8.75678132 +1 8.22470086 +1
Nb 0.62660186 +1 -0.12449088 +1 2.88711734 +1
Nb -3.49590253 +1 -0.17855155 +1 8.63264226 +1
Nb -9.82623699 +1 -2.42823901 +1 3.93192844 +1
I 3.23235757 +1 -0.58407823 +1 4.57540777 +1
I -6.67425529 +1 -6.31689481 +1 0.78976348 +1
I 4.44572161 +1 -8.22228923 +1 4.93977697 +1
I -4.53375266 +1 -0.48844395 +1 5.64365431 +1
I 1.12413638 +1 -3.35007079 +1 8.90672125 +1
I -1.14434733 +1 -5.37042711 +1 1.64731675 +1
I -5.67873846 +1 -7.18166595 +1 7.82613381 +1
I 2.18626483 +1 0.27934322 +1 -2.40786240 +1
Cl -0.33726755 +1 2.46231457 +1 -0.74545575 +1
Cl -3.67857651 +1 -9.42791559 +1 5.79529811 +1
Cl -7.44673275 +1 -1.51280603 +1 7.45362576 +1
Cl -2.01856077 +1 -3.45795528 +1 10.65063088 +1
Cl -2.12870737 +1 1.48453374 +1 7.36063697 +1
Cl -12.02508724 +1 -3.69985628 +1 3.81115139 +1
Cl 0.45742025 +1 -6.87751019 +1 9.65719866 +1
Cl 0.74138229 +1 -2.67696723 +1 3.10048178 +1
Cl 1.62182062 +1 -6.23461451 +1 3.94758468 +1
Cl -4.66503841 +1 -0.27834791 +1 2.13617230 +1
Cl -3.03964255 +1 2.21538410 +1 13.37643064 +1
Cl -6.37468591 +1 -6.40451795 +1 4.33607699 +1
Cl -2.72795844 +1 -2.70455853 +1 3.35813088 +1
Cl 2.48831608 +1 -6.12048072 +1 7.15752034 +1
Cl -9.58588261 +1 -6.49853055 +1 2.88236278 +1
Cl -3.47681448 +1 3.35214247 +1 9.70455395 +1
Cl -2.67511368 +1 -1.74292070 +1 13.69510424 +1
Cl -5.39104930 +1 -3.95251397 +1 6.52893581 +1
Cl -1.29093622 +1 -8.64377339 +1 2.94146214 +1
Cl -3.47588650 +1 2.43117815 +1 0.71288443 +1
Cl -2.62861107 +1 -8.46521783 +1 9.10236118 +1
Cl 2.43695085 +1 0.06678167 +1 1.10252524 +1
Cl -1.73151120 +1 -1.79727951 +1 7.64397294 +1
Cl -10.20483992 +1 -0.70724742 +1 5.78442985 +1
Cl -1.61613781 +1 -0.23673198 +1 -1.85102913 +1
Cl -3.36498877 +1 -6.46016386 +1 4.53966831 +1
Cl -8.40311309 +1 -4.74789692 +1 8.48025714 +1
Cl 0.20183879 +1 -1.45050683 +1 12.12582358 +1
Cl 0.65915317 +1 0.35097075 +1 9.19215419 +1
Cl -11.54697915 +1 -4.37535446 +1 7.01743292 +1
Cl -2.37822963 +1 -5.25691714 +1 8.08926002 +1
Cl 0.77196479 +1 -2.47947873 +1 -0.14657621 +1
Cl -0.76374955 +1 -4.32380085 +1 5.43903156 +1
Cl -3.02054563 +1 -2.58416539 +1 -0.01994189 +1
Cl -0.12636420 +1 2.17189182 +1 11.88468502 +1
Cl -9.07436624 +1 -7.14950375 +1 6.04493928 +1
Cl -0.65808967 +1 -0.45475097 +1 5.02743417 +1
Cl 1.97542784 +1 -9.63639946 +1 7.83118092 +1
Cl -9.45575404 +1 -3.49786355 +1 1.63509930 +1
Cl -5.73598290 +1 0.83052322 +1 9.24985367 +1
Cl -5.35198326 +1 -0.28249503 +1 12.76031711 +1
Cl -5.81246331 +1 -3.33505240 +1 3.06963119 +1
Cl 1.14422925 +1 -10.13574540 +1 4.47811685 +1
Cl -2.25095980 +1 2.23148432 +1 4.03555455 +1
Cl -1.30768365 +1 -10.93163351 +1 7.48417440 +1
Cl 1.02839615 +1 2.38775299 +1 2.95640823 +1
Cl -4.77336860 +1 -2.31438338 +1 9.21644623 +1
Cl -7.88051543 +1 -0.84794263 +1 3.39468482 +1
Tv 9.42156840 +1 -3.97978087 +1 -7.64182999 +1
Tv 5.43294235 +1 11.48937621 +1 0.65801320 +1
Tv -6.71605784 +1 3.75117828 +1 -10.20454449 +1