SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:18:55 2021
No. of days remaining = 363
Empirical Formula: O48 K8 Ca8 S12 = 76 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Langbeinite
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4063.18103 KCAL/MOL = -17000.34944 KJ/MOL
H.o.F. per unit cell = -1015.79526 KCAL, for 4 unit cells, unit cell = O12 K2 Ca2 S3
TOTAL ENERGY = -16600.88101 EV
ELECTRONIC ENERGY = -34166359.36432 EV
CORE-CORE REPULSION = 34149758.48332 EV
VOLUME OF UNIT CELL = 1077.040 CUBIC ANGSTROMS
DENSITY = 2.754 GRAMS/CC
A = 10.250 ANGSTROMS
B = 10.243 ANGSTROMS
C = 10.258 ANGSTROMS
ALPHA = 90.438 DEGREES
BETA = 89.696 DEGREES
GAMMA = 90.222 DEGREES
GRADIENT NORM = 5.27369 = 0.60493 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 8.325493 EV
HOMO LUMO ENERGIES (EV) = -8.325 1.810
MOLECULAR WEIGHT = 1786.1176
Pressure required to constrain translation vectors
Tv( 77) Pressure: -0.01 GPa
Tv( 78) Pressure: -0.03 GPa
Tv( 79) Pressure: 0.07 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 13 MINUTES AND 24.494 SECONDS
COMPUTATION TIME = 13 MINUTES AND 17.293 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Langbeinite
O 0.20416082 +1 0.27965031 +1 0.00821412 +1
K 3.47363285 +1 -1.14959532 +1 -4.18151691 +1
K 1.92126096 +1 2.53564019 +1 0.90776077 +1
K -3.11005552 +1 3.98856458 +1 4.68606917 +1
K -1.74663047 +1 -2.49309992 +1 -0.56105924 +1
K -4.43882147 +1 1.19533900 +1 -1.76620553 +1
K -0.40530401 +1 0.16351505 +1 3.20902254 +1
K 4.80948437 +1 -3.92551208 +1 2.21406911 +1
K 0.74982921 +1 -4.96833552 +1 -3.06348234 +1
Ca -1.50113767 +1 4.20081309 +1 1.16264979 +1
Ca -3.27640175 +1 -2.65073174 +1 -4.05501989 +1
Ca 1.81947272 +1 -0.97336338 +1 -0.74400291 +1
Ca 3.55863646 +1 2.25943544 +1 4.46093555 +1
Ca 1.21343050 +1 -3.38040387 +1 3.69227536 +1
Ca 4.29810312 +1 4.68727881 +1 -1.13381925 +1
Ca -0.90483291 +1 1.77003307 +1 -3.43247801 +1
Ca -3.92777600 +1 -0.33055502 +1 1.73403000 +1
S -2.72562061 +1 4.54564560 +1 -1.98240403 +1
O -4.03272081 +1 3.89139559 +1 -1.59194190 +1
O -1.98534968 +1 5.07171792 +1 -0.77391033 +1
O -1.83204633 +1 3.60151616 +1 -2.72709723 +1
O -3.03382405 +1 5.67427077 +1 -2.91753930 +1
S -2.00883800 +1 -3.12951587 +1 2.92657309 +1
O -0.59178862 +1 -2.60923081 +1 2.86123730 +1
O -2.46561648 +1 -3.29852624 +1 4.33334487 +1
O -2.89641052 +1 -2.17475503 +1 2.16753799 +1
O -2.15610419 +1 -4.45840657 +1 2.23926322 +1
S 3.08191428 +1 -0.63988218 +1 2.57176627 +1
O 4.51384784 +1 -1.10304837 +1 2.68613977 +1
O 2.59341500 +1 -0.73895424 +1 1.17664491 +1
O 2.24202151 +1 -1.49198994 +1 3.50249116 +1
O 2.90016146 +1 0.79309726 +1 3.01150222 +1
S 2.38096773 +1 1.95000082 +1 -2.59186249 +1
O 0.92522118 +1 2.31970343 +1 -2.47379816 +1
O 2.74451361 +1 1.63679432 +1 -4.01641733 +1
O 3.19265858 +1 3.09699558 +1 -2.07472714 +1
O 2.72665011 +1 0.75202082 +1 -1.73578123 +1
S -4.79434694 +1 2.93131961 +1 1.51766795 +1
O -4.69422629 +1 1.51570340 +1 1.01165300 +1
O -3.47995709 +1 3.62322200 +1 1.50065352 +1
O -5.79519453 +1 3.67554110 +1 0.65888390 +1
O -5.27719047 +1 2.99533824 +1 2.94133540 +1
S -1.13182200 +1 0.95423822 +1 -0.20503001 +1
O -1.61338721 +1 0.85043403 +1 -1.63278738 +1
O -0.98468646 +1 2.37478862 +1 0.21940299 +1
O -2.11441741 +1 0.21176621 +1 0.66397913 +1
S -5.23510684 +1 -2.21900765 +1 -1.09023676 +1
O -5.18851513 +1 -3.64457447 +1 -0.58620533 +1
O -6.62513620 +1 -1.79868272 +1 -1.45276595 +1
O -4.64832717 +1 -1.32778802 +1 -0.03409297 +1
O -4.36332696 +1 -2.04726503 +1 -2.30402583 +1
S 1.47328259 +1 -4.13954132 +1 0.45096903 +1
O 2.12463663 +1 -3.79723452 +1 1.77243677 +1
O 0.96764146 +1 -2.90780069 +1 -0.26101518 +1
O 2.41122088 +1 -4.88298790 +1 -0.45196841 +1
O 0.32399710 +1 -5.06069849 +1 0.71557665 +1
S -0.10657017 +1 -1.43968040 +1 -3.73562527 +1
O -0.51018858 +1 -0.13405796 +1 -4.38587815 +1
O -1.30375818 +1 -2.23287930 +1 -3.27152347 +1
O 0.71438384 +1 -2.28829222 +1 -4.66234406 +1
O 0.75118718 +1 -1.11990611 +1 -2.55492462 +1
S -3.74826805 +1 0.46836559 +1 4.98599115 +1
O -3.19678431 +1 0.40507626 +1 3.58408296 +1
O -3.79814572 +1 -0.86527398 +1 5.64823249 +1
O -2.88038694 +1 1.42028433 +1 5.78402551 +1
O -5.15458719 +1 1.00039407 +1 5.03452178 +1
S 0.36402783 +1 3.57596177 +1 4.06315788 +1
O 0.27425067 +1 5.02798778 +1 4.45207987 +1
O 1.77311978 +1 3.19172022 +1 3.71055835 +1
O -0.13195905 +1 2.75778650 +1 5.21969547 +1
O -0.52579840 +1 3.24942276 +1 2.88425389 +1
S 4.05331542 +1 -4.62272209 +1 -4.64537327 +1
O 3.67349322 +1 -4.59557972 +1 -3.19020065 +1
O 4.41545369 +1 -6.00775530 +1 -5.09811961 +1
O 2.89305650 +1 -4.10341798 +1 -5.44009980 +1
O 5.21791024 +1 -3.70073709 +1 -4.93022648 +1
Tv 0.09468950 +1 0.19832238 +1 -10.24777944 +1
Tv 0.03866948 +1 10.24051443 +1 0.23819803 +1
Tv 10.25769927 +1 -0.11812880 +1 0.03807530 +1