SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 05:17:14 2021
No. of days remaining = 363
Empirical Formula: H16 O40 Li16 S8 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium sulfate hydrate (Li2SO4 H2O) (ICSD 201531)
h=-414.8 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3319.70256 KCAL/MOL = -13889.63552 KJ/MOL
H.o.F. per unit cell = -414.96282 KCAL, for 8 unit cells, unit cell = H2 O5 Li2 S1
TOTAL ENERGY = -13610.72792 EV
ELECTRONIC ENERGY = -35188225.34622 EV
CORE-CORE REPULSION = 35174614.61830 EV
VOLUME OF UNIT CELL = 225.246 CUBIC ANGSTROMS
DENSITY = 1.887 GRAMS/CC
A = 8.593 ANGSTROMS
B = 4.822 ANGSTROMS
C = 5.735 ANGSTROMS
ALPHA = 90.180 DEGREES
BETA = 108.584 DEGREES
GAMMA = 90.076 DEGREES
VOLUME OF CLUSTER = 900.98224 ANGSTROMS**3 = 542.584 CM**3/MOLE
GRADIENT NORM = 9.11203 = 1.01876 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 9.170503 EV
HOMO LUMO ENERGIES (EV) = -9.171 2.016
MOLECULAR WEIGHT = 1023.6224
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.01 GPa
Tv( 82) Pressure: -0.36 GPa
Tv( 83) Pressure: -0.21 GPa
SCF CALCULATIONS = 192
WALL-CLOCK TIME = 1 HOUR 4 MINUTES AND 15.888 SECONDS
COMPUTATION TIME = 1 HOUR 3 MINUTES AND 48.465 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium sulfate hydrate (Li2SO4 H2O) (ICSD 201531)
h=-414.8 hr=guess
Li 0.03555965 +1 -0.25655089 +1 -0.16041797 +1
Li -2.56053213 +1 1.34873084 +1 3.30192464 +1
Li 5.35087804 +1 1.11425078 +1 0.20418969 +1
Li 3.10505779 +1 3.07923689 +1 0.05765479 +1
S -2.46511350 +1 1.66963714 +1 -0.00986542 +1
S -0.10671847 +1 -0.44852379 +1 3.14438070 +1
O -2.95533792 +1 1.14562916 +1 1.30301939 +1
O 0.51355354 +1 -0.64580084 +1 1.79664133 +1
O -3.27705622 +1 0.97256311 +1 -1.07885197 +1
O 0.96443505 +1 -0.76621425 +1 4.16415454 +1
O -1.00426914 +1 1.43357590 +1 -0.24666887 +1
O -1.30072094 +1 -1.32584448 +1 3.37183129 +1
O -2.70891961 +1 3.14609649 +1 -0.17428460 +1
O -0.53849239 +1 0.97006894 +1 3.40258518 +1
O 3.10833978 +1 1.34526831 +1 3.08165081 +1
O 2.01427155 +1 3.61649022 +1 2.12907751 +1
H 3.94622563 +1 1.85402280 +1 3.13279714 +1
H 1.03548680 +1 3.67915377 +1 2.12489897 +1
H 3.26436713 +1 0.58296393 +1 2.50533794 +1
H 2.25485041 +1 2.81469829 +1 2.61564210 +1
Li 1.17744954 +1 -4.94263825 +1 -0.40544754 +1
Li -1.41028382 +1 -3.29650863 +1 3.03384576 +1
Li 6.51617445 +1 -3.55094725 +1 -0.07067144 +1
Li 4.26907267 +1 -1.62981163 +1 -0.23394793 +1
S -1.30919746 +1 -2.99968051 +1 -0.28240684 +1
S 1.05119483 +1 -5.11373545 +1 2.90358348 +1
O -1.79761946 +1 -3.51956110 +1 1.03384483 +1
O 1.68852287 +1 -5.18628284 +1 1.55206696 +1
O -2.12559707 +1 -3.70129050 +1 -1.34624124 +1
O 2.12790950 +1 -5.47272023 +1 3.90315634 +1
O 0.14812862 +1 -3.24498649 +1 -0.52662004 +1
O -0.12256443 +1 -6.02982250 +1 3.07050260 +1
O -1.55125707 +1 -1.52374789 +1 -0.45015033 +1
O 0.57762265 +1 -3.72649378 +1 3.24842479 +1
O 4.26995147 +1 -3.32646453 +1 2.80985264 +1
O 3.16858835 +1 -1.05749476 +1 1.86021407 +1
H 5.10852243 +1 -2.81970136 +1 2.85879487 +1
H 2.18944105 +1 -1.01328955 +1 1.84669218 +1
H 4.41952790 +1 -4.08653353 +1 2.22959705 +1
H 3.41727778 +1 -1.86107875 +1 2.34020235 +1
Li 2.89162060 +1 0.75041388 +1 -4.99658250 +1
Li 0.30875595 +1 2.38327610 +1 -1.54888646 +1
Li 8.22534366 +1 2.13426092 +1 -4.64910542 +1
Li 5.98565362 +1 4.05317535 +1 -4.82296610 +1
S 0.40285347 +1 2.68999480 +1 -4.86448299 +1
S 2.76869256 +1 0.56766041 +1 -1.68259956 +1
O -0.08758104 +1 2.16790280 +1 -3.54966396 +1
O 3.39728391 +1 0.50247146 +1 -3.03834914 +1
O -0.41161022 +1 1.98840764 +1 -5.92970844 +1
O 3.85263115 +1 0.20712093 +1 -0.69144269 +1
O 1.86085681 +1 2.44764852 +1 -5.10838626 +1
O 1.59879868 +1 -0.35239425 +1 -1.51193900 +1
O 0.15964571 +1 4.16592242 +1 -5.03135889 +1
O 2.29308337 +1 1.95244148 +1 -1.33173554 +1
O 5.97051970 +1 2.37241045 +1 -1.77995895 +1
O 4.87915011 +1 4.64400831 +1 -2.73008575 +1
H 6.81048465 +1 2.87589267 +1 -1.72871223 +1
H 3.89971674 +1 4.68684104 +1 -2.74961819 +1
H 6.11816036 +1 1.61115141 +1 -2.35947113 +1
H 5.12416830 +1 3.84031924 +1 -2.24841805 +1
Li 4.05784559 +1 -3.91670719 +1 -5.29346545 +1
Li 1.47242597 +1 -2.32001638 +1 -1.82356441 +1
Li 9.37600424 +1 -2.54356914 +1 -4.92042322 +1
Li 7.13142210 +1 -0.58584196 +1 -5.06956765 +1
S 1.56285129 +1 -1.98643429 +1 -5.13533073 +1
S 3.92442933 +1 -4.11420984 +1 -1.98297994 +1
O 1.07310036 +1 -2.51396667 +1 -3.82386836 +1
O 4.53031600 +1 -4.30305488 +1 -3.33826918 +1
O 0.75062428 +1 -2.68017891 +1 -6.20741322 +1
O 5.00792624 +1 -4.43364783 +1 -0.97668727 +1
O 3.02320836 +1 -2.22237264 +1 -5.37473071 +1
O 2.73633998 +1 -4.99668533 +1 -1.74737168 +1
O 1.31704669 +1 -0.51001482 +1 -5.29560394 +1
O 3.49127007 +1 -2.69798937 +1 -1.71656074 +1
O 7.12706842 +1 -2.30075645 +1 -2.05308880 +1
O 6.03123057 +1 -0.03033855 +1 -3.00113551 +1
H 7.96685983 +1 -1.79632882 +1 -1.99792248 +1
H 5.05226349 +1 0.02985402 +1 -3.00937072 +1
H 7.28027300 +1 -3.06279883 +1 -2.63115553 +1
H 6.27108333 +1 -0.83181651 +1 -2.51418320 +1
Tv -8.14698037 +1 -1.88433763 +1 -1.97886930 +1
Tv 2.30647930 +1 -9.34852761 +1 -0.53824938 +1
Tv 5.75006790 +1 2.01546202 +1 -9.71827989 +1