SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:12:56 2021
No. of days remaining = 364
Empirical Formula: Fe27 Cl54 = 81 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) dichloride (FeCl2) (ICSD 44397)
h=-81.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1706.25942 KCAL/MOL = -7138.98939 KJ/MOL
H.o.F. per unit cell = -63.19479 KCAL, for 27 unit cells, unit cell = Fe1 Cl2
TOTAL ENERGY = -25232.97168 EV
ELECTRONIC ENERGY = -93883189.36309 EV
CORE-CORE REPULSION = 93857956.39141 EV
VOLUME OF UNIT CELL = 151.165 CUBIC ANGSTROMS
DENSITY = 4.177 GRAMS/CC
A = 14.548 ANGSTROMS
B = 3.459 ANGSTROMS
C = 3.457 ANGSTROMS
ALPHA = 119.665 DEGREES
BETA = 90.018 DEGREES
GAMMA = 89.780 DEGREES
VOLUME OF CLUSTER = 1360.48914 ANGSTROMS**3 = 819.305 CM**3/MOLE
GRADIENT NORM = 8.96045 = 0.99561 PER ATOM
NO. OF FILLED LEVELS = 297
IONIZATION POTENTIAL = 10.310595 EV
HOMO LUMO ENERGIES (EV) = -10.311 -6.300
MOLECULAR WEIGHT = 3422.3310
Pressure required to constrain translation vectors
Tv( 82) Pressure: 0.15 GPa
Tv( 83) Pressure: 0.10 GPa
Tv( 84) Pressure: 0.20 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 1 HOUR 14 MINUTES AND 56.828 SECONDS
COMPUTATION TIME = 1 HOUR 14 MINUTES AND 24.794 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) dichloride (FeCl2) (ICSD 44397)
h=-81.7 hr=crc
Fe -0.55419598 +1 -0.25275097 +1 -0.19655327 +1
Fe -10.04997433 +1 -3.07897418 +1 0.09713483 +1
Fe -5.80469876 +1 0.00225897 +1 -0.04813992 +1
Cl 2.87188331 +1 0.75778014 +1 0.42481647 +1
Cl -3.99314806 +1 -1.25716806 +1 -0.83404455 +1
Cl -6.62866978 +1 -2.05054235 +1 0.71686754 +1
Cl 0.25849758 +1 -0.01068043 +1 1.98605074 +1
Cl -2.36602957 +1 1.00754037 +1 0.58892063 +1
Cl -9.22534458 +1 -1.02765554 +1 -0.66625206 +1
Fe -0.53729982 +1 1.55461849 +1 -3.14431485 +1
Fe -10.03501491 +1 -1.27086529 +1 -2.85015761 +1
Fe -5.78969995 +1 1.81018509 +1 -2.99675716 +1
Cl 2.88874418 +1 2.56675480 +1 -2.52590201 +1
Cl -3.97654395 +1 0.55110465 +1 -3.78081800 +1
Cl -6.61427974 +1 -0.24248594 +1 -2.23083128 +1
Cl 0.27216956 +1 1.79948977 +1 -0.96057688 +1
Cl -2.35145925 +1 2.81407504 +1 -2.36061017 +1
Cl -9.20627274 +1 0.78065352 +1 -3.61688943 +1
Fe -0.52186199 +1 3.36406927 +1 -6.09208912 +1
Fe -10.01646556 +1 0.53772817 +1 -5.79807565 +1
Fe -5.77173853 +1 3.61937366 +1 -5.94436876 +1
Cl 2.90699659 +1 4.37726566 +1 -5.47182008 +1
Cl -3.95910138 +1 2.36040740 +1 -6.73043695 +1
Cl -6.59758538 +1 1.56583697 +1 -5.17999211 +1
Cl 0.29046323 +1 3.60637998 +1 -3.91003681 +1
Cl -2.33392259 +1 4.62407534 +1 -5.30889995 +1
Cl -9.19243197 +1 2.58888818 +1 -6.56656306 +1
Fe 0.43644210 +1 -3.56408269 +1 -0.21912230 +1
Fe -9.05738437 +1 -6.38939754 +1 0.07569485 +1
Fe -4.81813602 +1 -3.30998179 +1 -0.06923320 +1
Cl 3.86100938 +1 -2.55568798 +1 0.40224668 +1
Cl -3.00440875 +1 -4.56740670 +1 -0.85475067 +1
Cl -5.64055153 +1 -5.36382973 +1 0.69507539 +1
Cl 1.24367321 +1 -3.32086059 +1 1.96467050 +1
Cl -1.37677808 +1 -2.30698310 +1 0.56785050 +1
Cl -8.23690047 +1 -4.33303189 +1 -0.68574063 +1
Fe 0.45404070 +1 -1.75683098 +1 -3.16609981 +1
Fe -9.04393290 +1 -4.58287326 +1 -2.87236322 +1
Fe -4.80264046 +1 -1.50170354 +1 -3.01782500 +1
Cl 3.88013673 +1 -0.74721092 +1 -2.55044571 +1
Cl -2.98809464 +1 -2.75964592 +1 -3.80287661 +1
Cl -5.62699918 +1 -3.55468908 +1 -2.25303299 +1
Cl 1.25955708 +1 -1.51003166 +1 -0.98151077 +1
Cl -1.36059498 +1 -0.50020616 +1 -2.38144963 +1
Cl -8.21939493 +1 -2.52534936 +1 -3.63311173 +1
Fe 0.46812607 +1 0.05285898 +1 -6.11359347 +1
Fe -9.02536678 +1 -2.77279553 +1 -5.81802288 +1
Fe -4.78489266 +1 0.30696299 +1 -5.96584941 +1
Cl 3.89665575 +1 1.06560671 +1 -5.49454229 +1
Cl -2.97164245 +1 -0.95108854 +1 -6.75220846 +1
Cl -5.61021998 +1 -1.74673531 +1 -5.20196351 +1
Cl 1.27653443 +1 0.29661267 +1 -3.93046298 +1
Cl -1.34566087 +1 1.30901900 +1 -5.32934381 +1
Cl -8.20402283 +1 -0.71713770 +1 -6.58341963 +1
Fe 1.42343964 +1 -6.87734223 +1 -0.23979357 +1
Fe -8.06881309 +1 -9.69972370 +1 0.05529789 +1
Fe -3.82861003 +1 -6.62085855 +1 -0.09117447 +1
Cl 4.84958127 +1 -5.86490200 +1 0.38324403 +1
Cl -2.01732517 +1 -7.88204029 +1 -0.87569086 +1
Cl -4.65170815 +1 -8.67461125 +1 0.67351947 +1
Cl 2.23258856 +1 -6.63299060 +1 1.94445614 +1
Cl -0.38667109 +1 -5.61597525 +1 0.54704701 +1
Cl -7.24280205 +1 -7.64638551 +1 -0.70810512 +1
Fe 1.44118765 +1 -5.07056979 +1 -3.18776733 +1
Fe -8.05448890 +1 -7.89291504 +1 -2.89307999 +1
Fe -3.81356042 +1 -4.81259069 +1 -3.03860931 +1
Cl 4.86800750 +1 -4.05603871 +1 -2.57063653 +1
Cl -2.00056838 +1 -6.07400509 +1 -3.82222718 +1
Cl -4.63767388 +1 -6.86654443 +1 -2.27418505 +1
Cl 2.24879423 +1 -4.82327100 +1 -1.00351880 +1
Cl -0.37192453 +1 -3.80999261 +1 -2.40284527 +1
Cl -7.22535313 +1 -5.83784573 +1 -3.65691678 +1
Fe 1.45626357 +1 -3.26050933 +1 -6.13478406 +1
Fe -8.03563307 +1 -6.08320315 +1 -5.84015619 +1
Fe -3.79650846 +1 -3.00412339 +1 -5.98711953 +1
Cl 4.88453357 +1 -2.24411082 +1 -5.51489846 +1
Cl -1.98429030 +1 -4.26405605 +1 -6.77162504 +1
Cl -4.62055886 +1 -5.05894006 +1 -5.22255212 +1
Cl 2.26619309 +1 -3.01592320 +1 -3.95127965 +1
Cl -0.35533148 +1 -2.00018429 +1 -5.35000308 +1
Cl -7.21082672 +1 -4.02889956 +1 -6.60672702 +1
Tv 13.73534391 +1 4.08375465 +1 2.50979762 +1
Tv 0.04447516 +1 5.42802566 +1 -8.84484399 +1
Tv 2.96273624 +1 -9.93850834 +1 -0.06190097 +1