SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:46:01 2021
No. of days remaining = 363
Empirical Formula: Mn27 Cl54 = 81 atoms
UHF MERS=(3,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) dichloride (MnCl2)
h=-115 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3115.83915 KCAL/MOL = -13036.67102 KJ/MOL
H.o.F. per unit cell = -115.40145 KCAL, for 27 unit cells, unit cell = Mn1 Cl2
TOTAL ENERGY = -20770.24718 EV
ELECTRONIC ENERGY = -61432387.69343 EV
CORE-CORE REPULSION = 61411617.44626 EV
VOLUME OF UNIT CELL = 173.360 CUBIC ANGSTROMS
DENSITY = 3.616 GRAMS/CC
A = 3.109 ANGSTROMS
B = 3.114 ANGSTROMS
C = 20.710 ANGSTROMS
ALPHA = 92.880 DEGREES
BETA = 90.720 DEGREES
GAMMA = 119.928 DEGREES
VOLUME OF CLUSTER = 1560.24034 ANGSTROMS**3 = 939.598 CM**3/MOLE
GRADIENT NORM = 4.94707 = 0.54967 PER ATOM
(SZ) = 0.500000
(S**2) = 13.908830
NO. OF ALPHA ELECTRONS = 284
NO. OF BETA ELECTRONS = 283
IONIZATION POTENTIAL = 9.713243 EV
ALPHA SOMO LUMO (EV) = -9.722 -2.882
BETA SOMO LUMO (EV) = -9.713 -2.842
MOLECULAR WEIGHT = 3397.7880
Pressure required to constrain translation vectors
Tv( 82) Pressure: 0.04 GPa
Tv( 83) Pressure: 0.03 GPa
Tv( 84) Pressure: 0.10 GPa
SCF CALCULATIONS = 30
WALL-CLOCK TIME = 1 HOUR 37 MINUTES AND 6.957 SECONDS
COMPUTATION TIME = 1 HOUR 36 MINUTES AND 28.231 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(3,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) dichloride (MnCl2)
h=-115 hr=crc
Mn 1.16303399 +1 0.23165009 +1 0.34071591 +1
Mn -5.60345519 +1 -1.40081920 +1 0.47321762 +1
Mn -12.45598484 +1 0.30146604 +1 0.57107429 +1
Cl -4.13688864 +1 -2.94359037 +1 1.24320596 +1
Cl -13.92245640 +1 1.83997069 +1 -0.19417096 +1
Cl -10.98792532 +1 -1.24205665 +1 1.33547630 +1
Cl -0.30068059 +1 1.77014509 +1 -0.42752625 +1
Cl 2.62781523 +1 -1.31147108 +1 1.10650141 +1
Cl -7.07484034 +1 0.14131966 +1 -0.29166578 +1
Mn 1.11695335 +1 3.33931201 +1 0.37976790 +1
Mn -5.64783102 +1 1.70661903 +1 0.50981571 +1
Mn -12.50221249 +1 3.40995421 +1 0.60885472 +1
Cl -4.18419311 +1 0.16640920 +1 1.28157552 +1
Cl -13.96566006 +1 4.95418903 +1 -0.15510750 +1
Cl -11.04312869 +1 1.86523187 +1 1.38026958 +1
Cl -0.34838772 +1 4.88216461 +1 -0.38502780 +1
Cl 2.58143192 +1 1.79544089 +1 1.14864426 +1
Cl -7.11296477 +1 3.25215592 +1 -0.25597067 +1
Mn 1.07002145 +1 6.44698486 +1 0.42085597 +1
Mn -5.69483686 +1 4.81400943 +1 0.55564841 +1
Mn -12.54769029 +1 6.51909457 +1 0.65061159 +1
Cl -4.22637985 +1 3.26763749 +1 1.31822772 +1
Cl -14.01090926 +1 8.05700146 +1 -0.12096282 +1
Cl -11.08522528 +1 4.97434574 +1 1.41405476 +1
Cl -0.39275486 +1 7.98566791 +1 -0.34484878 +1
Cl 2.53895220 +1 4.90570601 +1 1.18449241 +1
Cl -7.15753956 +1 6.35322882 +1 -0.21672029 +1
Mn 1.41441128 +1 -1.34866152 +1 3.00956072 +1
Mn -5.35174238 +1 -2.98315181 +1 3.14485067 +1
Mn -12.20566625 +1 -1.27804201 +1 3.23807028 +1
Cl -3.88573185 +1 -4.52600545 +1 3.91634689 +1
Cl -13.67282216 +1 0.26684895 +1 2.47186240 +1
Cl -10.74365158 +1 -2.81877936 +1 4.00826666 +1
Cl -0.05248347 +1 0.18867175 +1 2.24253052 +1
Cl 2.87638465 +1 -2.88772467 +1 3.77089982 +1
Cl -6.81789525 +1 -1.43758309 +1 2.37763899 +1
Mn 1.36444812 +1 1.75466738 +1 3.05197391 +1
Mn -5.39579399 +1 0.12435025 +1 3.18367038 +1
Mn -12.25675387 +1 1.82970870 +1 3.28234549 +1
Cl -3.93399254 +1 -1.41970408 +1 3.95447691 +1
Cl -13.72161665 +1 3.37030274 +1 2.51185629 +1
Cl -10.78966787 +1 0.28474056 +1 4.04787263 +1
Cl -0.09821982 +1 3.29122291 +1 2.28825404 +1
Cl 2.83457557 +1 0.21277060 +1 3.81818651 +1
Cl -6.85721044 +1 1.66512760 +1 2.40961324 +1
Mn 1.31765055 +1 4.86527164 +1 3.08768038 +1
Mn -5.44052766 +1 3.23298207 +1 3.22075394 +1
Mn -12.29942308 +1 4.93723657 +1 3.31788218 +1
Cl -3.97531142 +1 1.69327715 +1 3.98613324 +1
Cl -13.76521880 +1 6.47707415 +1 2.55190707 +1
Cl -10.83580981 +1 3.39698040 +1 4.08569756 +1
Cl -0.14192069 +1 6.40948399 +1 2.32581009 +1
Cl 2.77800634 +1 3.32343443 +1 3.85510561 +1
Cl -6.91145551 +1 4.77587998 +1 2.45784425 +1
Mn 1.66046578 +1 -2.93094237 +1 5.67802819 +1
Mn -5.10519358 +1 -4.56681994 +1 5.81534768 +1
Mn -11.95574322 +1 -2.85925556 +1 5.91145672 +1
Cl -3.64240077 +1 -6.11697582 +1 6.57378043 +1
Cl -13.41938903 +1 -1.31507839 +1 5.13762318 +1
Cl -10.49403981 +1 -4.40531953 +1 6.67916213 +1
Cl 0.20155509 +1 -1.38327714 +1 4.91009910 +1
Cl 3.12437487 +1 -4.47008880 +1 6.44668018 +1
Cl -6.56509694 +1 -3.01968314 +1 5.04774336 +1
Mn 1.61473820 +1 0.17825133 +1 5.72031224 +1
Mn -5.15161638 +1 -1.45709806 +1 5.85331379 +1
Mn -12.00379040 +1 0.24833452 +1 5.94999546 +1
Cl -3.68667007 +1 -2.99670245 +1 6.61405894 +1
Cl -13.47538674 +1 1.79296583 +1 5.18690726 +1
Cl -10.53358238 +1 -1.29170322 +1 6.71395486 +1
Cl 0.14553473 +1 1.72296256 +1 4.95731941 +1
Cl 3.08219853 +1 -1.36341810 +1 6.48184714 +1
Cl -6.61970366 +1 0.07938174 +1 5.08580256 +1
Mn 1.56340877 +1 3.28608307 +1 5.75918127 +1
Mn -5.19809038 +1 1.64627260 +1 5.88950714 +1
Mn -12.05186961 +1 3.35597844 +1 5.98769854 +1
Cl -3.73624312 +1 0.10613807 +1 6.66630459 +1
Cl -13.51421273 +1 4.90237524 +1 5.21973251 +1
Cl -10.59018606 +1 1.81598122 +1 6.76047344 +1
Cl 0.09859612 +1 4.82730632 +1 4.98889185 +1
Cl 3.02885315 +1 1.74666947 +1 6.52855068 +1
Cl -6.65541491 +1 3.19170041 +1 5.12421891 +1
Tv -0.13754329 +1 9.32403448 +1 0.11590939 +1
Tv 0.74691722 +1 -4.75021781 +1 8.00925619 +1
Tv 20.48051294 +1 0.08019420 +1 -3.07608791 +1