SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:05:57 2021
No. of days remaining = 363
Empirical Formula: N16 O48 K16 = 80 atoms
MERS=(2,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niter (Aragonite form)
h=-118.2 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1589.39996 KCAL/MOL = -6650.04944 KJ/MOL
H.o.F. per unit cell = -99.33750 KCAL, for 16 unit cells, unit cell = N1 O3 K1
TOTAL ENERGY = -17234.42148 EV
ELECTRONIC ENERGY = -32149825.37697 EV
CORE-CORE REPULSION = 32132590.95549 EV
VOLUME OF UNIT CELL = 132.497 CUBIC ANGSTROMS
DENSITY = 1.689 GRAMS/CC
A = 4.848 ANGSTROMS
B = 3.829 ANGSTROMS
C = 7.138 ANGSTROMS
ALPHA = 90.547 DEGREES
BETA = 90.440 DEGREES
GAMMA = 90.249 DEGREES
VOLUME OF CLUSTER = 1589.96854 ANGSTROMS**3 = 957.501 CM**3/MOLE
GRADIENT NORM = 4.87784 = 0.54536 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.052989 EV
HOMO LUMO ENERGIES (EV) = -11.053 0.574
MOLECULAR WEIGHT = 1617.6512
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.07 GPa
Tv( 82) Pressure: 0.13 GPa
Tv( 83) Pressure: -0.03 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 1 MINUTE AND 10.031 SECONDS
COMPUTATION TIME = 1 MINUTE AND 9.717 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niter (Aragonite form)
h=-118.2 hr=dean
N 0.01813647 +1 -0.16110412 +1 -0.39904762 +1
N -4.79706487 +1 -2.98427702 +1 -2.70310038 +1
N 4.79057426 +1 2.68692975 +1 0.72194692 +1
O -1.29806597 +1 -0.13818524 +1 3.17054192 +1
O 1.26230356 +1 -0.16033969 +1 -0.44393047 +1
O -3.55177084 +1 -2.98150843 +1 -2.69457009 +1
O 3.54564004 +1 2.69878528 +1 0.75690789 +1
O -5.42396599 +1 -1.90736284 +1 -2.67357417 +1
O 5.42576631 +1 3.75752956 +1 0.71567854 +1
O 0.57560818 +1 0.93115842 +1 3.13968442 +1
O 0.56613721 +1 -1.22533396 +1 3.16404953 +1
O -0.60518666 +1 0.91936095 +1 -0.41248908 +1
O -0.60698964 +1 -1.23783570 +1 -0.40730895 +1
O -5.41839925 +1 -4.06412423 +1 -2.67812690 +1
O 5.40360536 +1 1.60162874 +1 0.76036871 +1
K 3.20984467 +1 -0.16279557 +1 1.98114765 +1
K -3.26173335 +1 -0.09553310 +1 -1.51281292 +1
K 1.56273558 +1 2.72269848 +1 -1.64335852 +1
K -1.59974916 +1 2.71952585 +1 1.94588040 +1
N -0.05413997 +1 -0.14508421 +1 3.18120592 +1
N 0.01772860 +1 5.60951900 +1 -0.42573550 +1
N -4.84581453 +1 2.77106564 +1 -2.75267385 +1
N 4.74740870 +1 8.45453955 +1 0.71353055 +1
O -1.29002399 +1 5.60284363 +1 3.12543442 +1
O 1.26152383 +1 5.60240842 +1 -0.46460999 +1
O -3.60029374 +1 2.77155181 +1 -2.74962436 +1
O 3.50252860 +1 8.46176841 +1 0.75141396 +1
O -5.47014692 +1 3.84906315 +1 -2.72656177 +1
O 5.37892780 +1 9.52757313 +1 0.72655119 +1
O 0.57464721 +1 6.68760368 +1 3.08264839 +1
O 0.58300436 +1 4.53123656 +1 3.13333332 +1
O -0.60203915 +1 6.69081830 +1 -0.45856554 +1
O -0.61245634 +1 4.53427083 +1 -0.42158936 +1
O -5.46881487 +1 1.69250560 +1 -2.71636391 +1
O 5.36439070 +1 7.37081444 +1 0.72833987 +1
K 3.21527035 +1 5.57575950 +1 1.94347397 +1
K -3.25670837 +1 5.63058622 +1 -1.55960618 +1
K 1.56475203 +1 8.47447860 +1 -1.69211012 +1
K -1.63925209 +1 8.45516474 +1 1.92188112 +1
N -0.04537737 +1 5.60724592 +1 3.13640505 +1
N -0.00375824 +1 -0.19631836 +1 6.73036739 +1
N -4.80249167 +1 -3.04596872 +1 4.42715385 +1
N 4.76638317 +1 2.64664033 +1 7.84073792 +1
O -1.30241369 +1 -0.19137737 +1 10.30612356 +1
O 1.24057616 +1 -0.19464319 +1 6.69897484 +1
O -3.55746523 +1 -3.03977290 +1 4.42886561 +1
O 3.52164026 +1 2.66508835 +1 7.89025162 +1
O -5.43285863 +1 -1.97116667 +1 4.44705860 +1
O 5.40620205 +1 3.71473526 +1 7.83157636 +1
O 0.57335000 +1 0.87430896 +1 10.28347496 +1
O 0.55937506 +1 -1.28252766 +1 10.28332084 +1
O -0.62818364 +1 0.88352040 +1 6.71164211 +1
O -0.62843102 +1 -1.27339939 +1 6.71368984 +1
O -5.42095468 +1 -4.12745781 +1 4.47032648 +1
O 5.37441341 +1 1.55889973 +1 7.86823183 +1
K 3.20739512 +1 -0.20573737 +1 9.11770834 +1
K -3.27332889 +1 -0.15334308 +1 5.58936762 +1
K 1.56481181 +1 2.68031832 +1 5.49332844 +1
K -1.62184753 +1 2.66438266 +1 9.07311882 +1
N -0.05826223 +1 -0.20060390 +1 10.31381546 +1
N -0.00437857 +1 5.56884138 +1 6.70407255 +1
N -4.84914559 +1 2.71135993 +1 4.36499121 +1
N 4.72158795 +1 8.41553928 +1 7.83684451 +1
O -1.30048706 +1 5.54757391 +1 10.24717522 +1
O 1.23952939 +1 5.56684372 +1 6.67604820 +1
O -3.60420209 +1 2.71050508 +1 4.35804960 +1
O 3.47695050 +1 8.42645132 +1 7.89296691 +1
O -5.47316551 +1 3.78941112 +1 4.38644560 +1
O 5.35537038 +1 9.48721159 +1 7.83658524 +1
O 0.56674822 +1 6.62864109 +1 10.22086966 +1
O 0.57014854 +1 4.47182797 +1 10.25254366 +1
O -0.62766814 +1 6.64844747 +1 6.66627842 +1
O -0.63111629 +1 4.49182751 +1 6.70273686 +1
O -5.47301238 +1 1.63335164 +1 4.41917070 +1
O 5.33572415 +1 7.33057032 +1 7.84706132 +1
K 3.21375510 +1 5.52951209 +1 9.07926249 +1
K -3.27102525 +1 5.57329989 +1 5.56037354 +1
K 1.56424508 +1 8.43292319 +1 5.45596451 +1
K -1.65573804 +1 8.40424721 +1 9.03827972 +1
N -0.05544732 +1 5.54962170 +1 10.26199395 +1
Tv 9.69627625 +1 -0.01420180 +1 -0.08836551 +1
Tv -0.03365445 +1 11.48710576 +1 -0.05677148 +1
Tv 0.02045867 +1 -0.06557717 +1 14.27509584 +1