SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 04:40:33 2021
No. of days remaining = 363
Empirical Formula: Cr8 Li16 F48 = 72 atoms
MERS=(2,2,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Li2CrF6
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4748.47297 KCAL/MOL = -19867.61092 KJ/MOL
H.o.F. per unit cell = -593.55912 KCAL, for 8 unit cells, unit cell = Cr1 Li2 F6
TOTAL ENERGY = -24717.73817 EV
ELECTRONIC ENERGY = -79316694.17786 EV
CORE-CORE REPULSION = 79291976.43969 EV
VOLUME OF UNIT CELL = 162.975 CUBIC ANGSTROMS
DENSITY = 3.665 GRAMS/CC
A = 4.162 ANGSTROMS
B = 3.888 ANGSTROMS
C = 10.999 ANGSTROMS
ALPHA = 93.888 DEGREES
BETA = 67.011 DEGREES
GAMMA = 87.514 DEGREES
VOLUME OF CLUSTER = 651.90110 ANGSTROMS**3 = 392.584 CM**3/MOLE
GRADIENT NORM = 4.92663 = 0.58061 PER ATOM
(SZ) = 0.000000
(S**2) = 3.228937
NO. OF ALPHA ELECTRONS = 200
NO. OF BETA ELECTRONS = 200
IONIZATION POTENTIAL = 8.167330 EV
ALPHA SOMO LUMO (EV) = -8.191 -0.894
BETA SOMO LUMO (EV) = -8.167 -0.889
MOLECULAR WEIGHT = 1438.9312
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.03 GPa
Tv( 74) Pressure: 0.04 GPa
Tv( 75) Pressure: -0.06 GPa
SCF CALCULATIONS = 127
WALL-CLOCK TIME = 1 HOUR 3 MINUTES AND 39.841 SECONDS
COMPUTATION TIME = 1 HOUR 3 MINUTES AND 10.989 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Li2CrF6
Cr 1.32131513 +1 -0.46093507 +1 -0.02574392 +1
Li -2.08061340 +1 0.69013692 +1 -0.09116856 +1
Li -2.87231074 +1 2.50698633 +1 2.14608097 +1
Li -1.24873161 +1 -2.88756392 +1 0.61356250 +1
Li -3.81008462 +1 5.72513193 +1 1.79793092 +1
F -4.65648439 +1 3.73765243 +1 -0.22721046 +1
F 1.27299148 +1 -0.08486497 +1 -1.81701971 +1
F -1.43234092 +1 3.89846491 +1 -0.30583436 +1
F 1.15187654 +1 -0.94863684 +1 1.70787815 +1
F -2.08331805 +1 2.29328624 +1 -1.61258549 +1
F -0.26693191 +1 0.35062675 +1 -0.32759263 +1
F -3.23317841 +1 5.39799064 +1 0.06683940 +1
F 2.54271630 +1 -1.64556103 +1 0.17089930 +1
F -2.82413237 +1 2.39425832 +1 0.36926993 +1
F 1.62338329 +1 1.24611510 +1 -0.04800335 +1
F -4.01928177 +1 4.87648904 +1 -1.92512912 +1
F 0.49766607 +1 -2.06708141 +1 -0.31722231 +1
Cr -3.04665967 +1 3.73042734 +1 -0.97892819 +1
Cr 2.98559148 +1 -0.05296700 +1 -2.86052593 +1
Li -0.57904510 +1 0.94611540 +1 -2.34810801 +1
Li -0.08274526 +1 2.42036572 +1 0.79557604 +1
Li 0.27215484 +1 -2.90334333 +1 -2.55924072 +1
Li -1.41929263 +1 6.43038674 +1 0.12649486 +1
F -1.84769785 +1 4.40414305 +1 -2.47879726 +1
F 4.14566728 +1 -1.01424038 +1 -3.83474149 +1
F 1.65814207 +1 3.73214530 +1 -2.31275360 +1
F 3.31400203 +1 1.02282637 +1 -1.51366871 +1
F -0.13594138 +1 2.71343730 +1 -3.21398072 +1
F 2.07158542 +1 1.45804630 +1 -3.22062049 +1
F -0.52924403 +1 5.71325515 +1 -1.42821992 +1
F 3.73890217 +1 -1.40287542 +1 -1.81603096 +1
F 0.14791858 +1 2.65684914 +1 -1.13986943 +1
F 4.16479648 +1 1.31524960 +1 -3.49519338 +1
F -0.01615362 +1 5.37469394 +1 -3.47004621 +1
F 2.18154841 +1 -1.65383804 +1 -3.25942069 +1
Cr -0.09641588 +1 4.12816723 +1 -2.08785077 +1
Cr 2.34392658 +1 0.17613344 +1 2.94849678 +1
Li -0.80970043 +1 1.78667625 +1 3.52133861 +1
Li 0.11464605 +1 3.47898313 +1 6.26295891 +1
Li -0.13736703 +1 -2.16202005 +1 3.03080765 +1
Li -1.11727408 +1 6.93917228 +1 5.77574974 +1
F -2.35314561 +1 5.24356285 +1 3.05463857 +1
F 2.97835264 +1 0.26920946 +1 1.28611854 +1
F 1.21149063 +1 4.62788524 +1 2.96472044 +1
F 2.74902965 +1 0.26301109 +1 4.70082714 +1
F -0.56924809 +1 3.41098557 +1 2.30028740 +1
F 1.25443894 +1 1.30341470 +1 2.08346565 +1
F -0.87149067 +1 6.60492577 +1 3.84356153 +1
F 3.89869849 +1 -0.86587213 +1 3.27460609 +1
F -0.07802717 +1 3.67692553 +1 4.33985082 +1
F 3.17892242 +1 1.88719371 +1 2.87233196 +1
F -0.66272758 +1 6.03007173 +1 1.81327674 +1
F 1.95155695 +1 -1.43098679 +1 3.69092550 +1
Cr -0.55666348 +1 4.98349233 +1 3.23567242 +1
Cr 6.87761444 +1 0.59685508 +1 0.04136603 +1
Li 3.71538978 +1 1.96591223 +1 0.05519046 +1
Li 2.38635951 +1 3.38696684 +1 1.97019418 +1
Li 4.51116015 +1 -1.63310275 +1 0.06216267 +1
Li 2.52295066 +1 7.29945612 +1 1.42399605 +1
F 1.09907323 +1 4.63895895 +1 -0.39011159 +1
F 6.81299374 +1 1.43174332 +1 -1.54340780 +1
F 4.33067076 +1 5.45174206 +1 -0.55250804 +1
F 5.73262155 +1 -0.30859036 +1 1.04736474 +1
F 3.80192233 +1 3.69779107 +1 -1.72950145 +1
F 5.62403482 +1 1.98589668 +1 0.13034113 +1
F 2.19603776 +1 6.49609937 +1 -0.08450850 +1
F 7.76890292 +1 -0.89058516 +1 0.28959314 +1
F 3.18814064 +1 3.73189546 +1 0.34539968 +1
F 7.74099098 +1 2.15269808 +1 0.36848770 +1
F 1.59134838 +1 6.01722576 +1 -2.04705490 +1
F 6.04151941 +1 -0.80420115 +1 -0.94279016 +1
Cr 2.70216398 +1 4.96693095 +1 -1.01375938 +1
Tv 6.00810749 +1 0.52438824 +1 -5.73634990 +1
Tv 5.34225717 +1 1.99052866 +1 5.28787176 +1
Tv 4.70108531 +1 -9.69786010 +1 -2.19556283 +1