SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 00:20:19 2021
No. of days remaining = 364
Empirical Formula: Zr8 Fe8 Cl48 = 64 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2090.10039 KCAL/MOL = -8744.98004 KJ/MOL
H.o.F. per unit cell = -261.26255 KCAL, for 8 unit cells, unit cell = Zr1 Fe1 Cl6
TOTAL ENERGY = -16554.11556 EV
ELECTRONIC ENERGY = -49481514.98850 EV
CORE-CORE REPULSION = 49464960.87294 EV
VOLUME OF UNIT CELL = 397.342 CUBIC ANGSTROMS
DENSITY = 3.007 GRAMS/CC
A = 13.965 ANGSTROMS
B = 5.735 ANGSTROMS
C = 5.729 ANGSTROMS
ALPHA = 119.969 DEGREES
BETA = 89.672 DEGREES
GAMMA = 91.530 DEGREES
VOLUME OF CLUSTER = 1589.36749 ANGSTROMS**3 = 957.139 CM**3/MOLE
GRADIENT NORM = 16.05213 = 2.00652 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 7.714868 EV
HOMO LUMO ENERGIES (EV) = -7.715 -1.303
MOLECULAR WEIGHT = 2878.2800
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.30 GPa
Tv( 66) Pressure: 0.32 GPa
Tv( 67) Pressure: -0.06 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 36 MINUTES AND 46.281 SECONDS
COMPUTATION TIME = 36 MINUTES AND 31.272 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
Zr 0.77955185 +1 -0.07539846 +1 0.33383236 +1
Zr -6.03369208 +1 3.90200164 +1 0.15082470 +1
Fe 0.67777755 +1 3.03950979 +1 0.19089476 +1
Fe -4.75524845 +1 4.66690685 +1 3.02703992 +1
Cl -7.85522823 +1 3.66149317 +1 -1.77654991 +1
Cl -6.80921403 +1 5.31199231 +1 2.11872029 +1
Cl -7.70126895 +1 2.40185745 +1 1.34431377 +1
Cl -4.29892182 +1 4.09012258 +1 -1.71847402 +1
Cl -4.32765661 +1 2.84578054 +1 1.60417050 +1
Cl -5.88914611 +1 1.52819769 +1 -0.99158045 +1
Cl 2.91050147 +1 -1.29573999 +1 1.00269668 +1
Cl 1.17322201 +1 -1.70169696 +1 -1.58324638 +1
Cl 1.14854495 +1 1.65531405 +1 -1.66031317 +1
Cl -0.54065735 +1 -1.91705636 +1 1.33572416 +1
Cl -1.35209999 +1 0.02223954 +1 -1.21535680 +1
Cl -0.77427587 +1 1.67614361 +1 1.37553917 +1
Zr -2.22048972 +1 -4.53475502 +1 -3.13363485 +1
Zr -8.84377302 +1 -1.12994881 +1 -2.25423388 +1
Fe -0.83202922 +1 -1.63318336 +1 -2.76121076 +1
Fe -7.37180841 +1 0.32091392 +1 0.33765757 +1
Cl -11.04118719 +1 -0.56952502 +1 -3.29795723 +1
Cl -9.38985992 +1 0.79987515 +1 -0.76664742 +1
Cl -10.25866143 +1 -2.41716231 +1 -0.63800148 +1
Cl -7.75523628 +1 0.76155926 +1 -3.63778364 +1
Cl -7.02293485 +1 -1.83367971 +1 -0.57441194 +1
Cl -9.00620809 +1 -3.13203225 +1 -3.87492469 +1
Cl -0.20125961 +1 -5.61416827 +1 -2.02699515 +1
Cl -2.56284987 +1 -7.04960536 +1 -3.94702082 +1
Cl -0.25554115 +1 -3.36571151 +1 -4.21795767 +1
Cl -3.13417055 +1 -6.03386928 +1 -1.16652279 +1
Cl -4.77351763 +1 -4.29783617 +1 -3.19673505 +1
Cl -2.13985082 +1 -2.89831882 +1 -1.27561030 +1
Zr 2.92826164 +1 -0.97772086 +1 5.02085687 +1
Zr -3.69503340 +1 2.42224245 +1 5.93218472 +1
Fe 3.96681908 +1 2.16170538 +1 4.77773620 +1
Fe -1.46663117 +1 3.80055158 +1 7.60733042 +1
Cl -5.70646023 +1 3.51530711 +1 4.82529364 +1
Cl -3.34849428 +1 4.93236013 +1 6.74503950 +1
Cl -5.67197808 +1 1.25711685 +1 7.01803103 +1
Cl -2.76926663 +1 3.91983324 +1 3.96713842 +1
Cl -1.13646089 +1 2.19641644 +1 5.95533610 +1
Cl -3.83319830 +1 0.81777946 +1 4.05290034 +1
Cl 5.11753829 +1 -1.54744916 +1 6.08188626 +1
Cl 3.47307830 +1 -2.92291700 +1 3.55457581 +1
Cl 4.36895846 +1 0.29118245 +1 3.41611240 +1
Cl 1.82062801 +1 -2.84587772 +1 6.41430411 +1
Cl 1.11333663 +1 -0.28681652 +1 3.32423114 +1
Cl 3.11599293 +1 1.00860777 +1 6.65895269 +1
Zr 0.15309236 +1 -6.03285534 +1 2.62379909 +1
Zr -6.68967605 +1 -2.04045034 +1 2.44016642 +1
Fe 1.46933381 +1 -2.45008236 +1 2.42570009 +1
Fe -5.10955639 +1 -0.46676678 +1 5.54648811 +1
Cl -8.81764793 +1 -0.82832924 +1 1.75896803 +1
Cl -7.11402500 +1 -0.43021224 +1 4.36433936 +1
Cl -7.03119787 +1 -3.77971884 +1 4.44106237 +1
Cl -5.35828396 +1 -0.21691847 +1 1.41533765 +1
Cl -4.56622746 +1 -2.10690130 +1 3.99250322 +1
Cl -5.12103467 +1 -3.78359678 +1 1.40897270 +1
Cl 1.96775491 +1 -5.78553455 +1 4.55816050 +1
Cl 0.91868519 +1 -7.44319190 +1 0.64879277 +1
Cl 1.83989111 +1 -4.54290855 +1 1.45041635 +1
Cl -1.59111259 +1 -6.19936151 +1 4.48704185 +1
Cl -1.54468612 +1 -4.96405978 +1 1.16767471 +1
Cl -0.01271369 +1 -3.65447796 +1 3.75584948 +1
Tv 12.27071677 +1 -3.25219428 +1 -5.81926371 +1
Tv -5.10605526 +1 -8.95822514 +1 -5.02525518 +1
Tv 4.69055661 +1 -1.17207810 +1 10.38811069 +1