SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:24:00 2021
No. of days remaining = 365
Empirical Formula: C8 O24 K16 = 48 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium carbonate (K2CO3) (ICSD 10191)
h=-275.1 hr=dean
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1972.54464 KCAL/MOL = -8253.12678 KJ/MOL
H.o.F. per unit cell = -246.56808 KCAL, for 8 unit cells, unit cell = C1 O3 K2
TOTAL ENERGY = -8207.05372 EV
ELECTRONIC ENERGY = -12272744.86429 EV
CORE-CORE REPULSION = 12264537.81057 EV
VOLUME OF UNIT CELL = 440.612 CUBIC ANGSTROMS
DENSITY = 2.083 GRAMS/CC
A = 7.456 ANGSTROMS
B = 10.137 ANGSTROMS
C = 5.831 ANGSTROMS
ALPHA = 90.149 DEGREES
BETA = 90.262 DEGREES
GAMMA = 89.322 DEGREES
VOLUME OF CLUSTER = 881.22387 ANGSTROMS**3 = 530.685 CM**3/MOLE
GRADIENT NORM = 4.85993 = 0.70147 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 10.710516 EV
HOMO LUMO ENERGIES (EV) = -10.711 1.210
MOLECULAR WEIGHT = 1105.6464
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.12 GPa
Tv( 50) Pressure: -0.02 GPa
Tv( 51) Pressure: 0.05 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 4.582 SECONDS
COMPUTATION TIME = 4.471 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium carbonate (K2CO3) (ICSD 10191)
h=-275.1 hr=dean
K 0.19372825 +1 -0.15010816 +1 0.06055519 +1
K -5.62537976 +1 0.98474698 +1 0.79653698 +1
K -2.86373573 +1 -1.43779073 +1 -2.75169759 +1
K -5.85479953 +1 -4.67629515 +1 1.12771045 +1
K 0.32766151 +1 0.29444714 +1 -3.82108963 +1
K -2.87286768 +1 -4.94181796 +1 -1.10986688 +1
K -3.02224810 +1 -1.88433383 +1 1.11425318 +1
K 0.16715859 +1 3.34931039 +1 -1.58674623 +1
C -5.66803589 +1 -1.19194301 +1 3.39041246 +1
C -2.70287907 +1 1.32119680 +1 -0.96238274 +1
C -5.80093152 +1 -2.49638382 +1 -1.47748499 +1
C 0.01148272 +1 -2.91565406 +1 -1.73599959 +1
O -1.78665904 +1 1.40473647 +1 -1.85303297 +1
O -4.62087770 +1 -0.57464828 +1 2.98523960 +1
O -0.90579864 +1 -2.99333199 +1 -0.84617824 +1
O -6.80162445 +1 -3.15283722 +1 -1.01868305 +1
O -6.79581873 +1 -0.95103811 +1 2.84538013 +1
O -2.45297560 +1 0.71984444 +1 0.13559661 +1
O -4.63845353 +1 -2.68694398 +1 -0.99108879 +1
O -0.23413147 +1 -2.31294573 +1 -2.83436774 +1
O -5.58551997 +1 -2.01288447 +1 4.36163761 +1
O -3.86369708 +1 1.79074742 +1 -1.18995947 +1
O -5.96956707 +1 -1.68802052 +1 -2.44901222 +1
O 1.16934162 +1 -3.39288910 +1 -1.50832690 +1
K 3.07392823 +1 -3.04848836 +1 4.22071762 +1
K -2.74747133 +1 -1.93054182 +1 4.95111044 +1
K 0.00447748 +1 -4.32732878 +1 1.39025666 +1
K -2.96263169 +1 -7.58067824 +1 5.28236259 +1
K 3.20830860 +1 -2.61131371 +1 0.34175754 +1
K 0.02306834 +1 -7.83264100 +1 3.04474711 +1
K -0.12927245 +1 -4.78567183 +1 5.27177982 +1
K 3.05444138 +1 0.44430121 +1 2.57447705 +1
C -2.78495643 +1 -4.09321378 +1 7.54741222 +1
C 0.18027545 +1 -1.58006879 +1 3.19128884 +1
C -2.92961875 +1 -5.39855531 +1 2.67538429 +1
C 2.89570197 +1 -5.80991668 +1 2.43121855 +1
O 1.09450298 +1 -1.49997722 +1 2.29745286 +1
O -1.73080098 +1 -3.48461293 +1 7.14685228 +1
O 2.00043016 +1 -5.89888580 +1 3.34229701 +1
O -3.92199067 +1 -6.06961157 +1 3.13245306 +1
O -3.90628400 +1 -3.85055162 +1 6.99006266 +1
O 0.43509433 +1 -2.17595063 +1 4.29141401 +1
O -1.76235495 +1 -5.58283925 +1 3.15370428 +1
O 2.61793517 +1 -5.21206609 +1 1.33806629 +1
O -2.71647771 +1 -4.90557408 +1 8.52668877 +1
O -0.98066845 +1 -1.11107295 +1 2.96574192 +1
O -3.11249350 +1 -4.57920597 +1 1.71637969 +1
O 4.06402788 +1 -6.27288470 +1 2.63274170 +1
Tv 0.63603085 +1 6.31968628 +1 3.90416063 +1
Tv 8.77007008 +1 2.11447842 +1 -4.62226427 +1
Tv 5.75128702 +1 -5.78849801 +1 8.33090306 +1