SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:21:12 2021
No. of days remaining = 365
Empirical Formula: O36 B18 K18 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium metaborate KBO2) (ICSD 1000173)
h=-234.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3946.74319 KCAL/MOL = -16513.17351 KJ/MOL
H.o.F. per unit cell = -219.26351 KCAL, for 18 unit cells, unit cell = O2 B1 K1
TOTAL ENERGY = -11860.89894 EV
ELECTRONIC ENERGY = -27425416.44942 EV
CORE-CORE REPULSION = 27413555.55047 EV
VOLUME OF UNIT CELL = 1122.982 CUBIC ANGSTROMS
DENSITY = 2.180 GRAMS/CC
A = 7.724 ANGSTROMS
B = 12.947 ANGSTROMS
C = 12.957 ANGSTROMS
ALPHA = 119.915 DEGREES
BETA = 90.374 DEGREES
GAMMA = 90.204 DEGREES
GRADIENT NORM = 12.48152 = 1.47096 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.683713 EV
HOMO LUMO ENERGIES (EV) = -9.684 0.982
MOLECULAR WEIGHT = 1474.3278
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.31 GPa
Tv( 74) Pressure: 0.51 GPa
Tv( 75) Pressure: 0.51 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 2 MINUTES AND 52.496 SECONDS
COMPUTATION TIME = 2 MINUTES AND 48.796 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium metaborate KBO2) (ICSD 1000173)
h=-234.6 hr=crc
B 0.02840597 +1 0.03105175 +1 -0.08849267 +1
B 2.53280937 +1 0.04384083 +1 -0.07577970 +1
B 1.29146479 +1 -2.13216303 +1 -0.09360445 +1
B 2.52354223 +1 -1.39312600 +1 3.79225242 +1
B 0.01867101 +1 -1.40603928 +1 3.78726944 +1
B 1.26218290 +1 0.76960539 +1 3.80759609 +1
B -3.70588784 +1 -6.40801532 +1 5.06573177 +1
B -1.20005248 +1 -6.40739724 +1 5.05286526 +1
B -2.45670278 +1 -8.57556288 +1 5.01892159 +1
B -1.20194937 +1 -7.88033082 +1 1.16078668 +1
B -3.70666284 +1 -7.87147960 +1 1.16480764 +1
B -2.44450078 +1 -5.70659902 +1 1.19935848 +1
B -7.43398636 +1 0.05196127 +1 2.51179618 +1
B -4.92878871 +1 0.04812303 +1 2.51573751 +1
B -6.18858827 +1 -2.11970314 +1 2.47219077 +1
B -4.92844347 +1 -1.42445891 +1 -1.38690120 +1
B -7.43328657 +1 -1.41890380 +1 -1.39299365 +1
B -6.17344775 +1 0.74766915 +1 -1.34665747 +1
O -1.12192254 +1 0.69026635 +1 -0.09476145 +1
O 3.67769441 +1 0.71007294 +1 -0.07238560 +1
O 1.29817607 +1 -3.45780820 +1 -0.08997626 +1
O 3.67442982 +1 -2.05225288 +1 3.78208887 +1
O -1.12543449 +1 -2.07263275 +1 3.78153602 +1
O 1.25786356 +1 2.09499300 +1 3.81114632 +1
O -4.85326224 +1 -5.74434623 +1 5.07205605 +1
O -0.05030253 +1 -5.75008744 +1 5.05255700 +1
O -2.45866784 +1 -9.90136903 +1 5.00633015 +1
O -0.05602498 +1 -8.54763877 +1 1.16166135 +1
O -4.85534293 +1 -8.53054564 +1 1.15630705 +1
O -2.44063212 +1 -4.38166959 +1 1.20785197 +1
O -8.58097107 +1 0.71816899 +1 2.51342947 +1
O -3.78151540 +1 0.70947688 +1 2.52357451 +1
O -6.19340535 +1 -3.44478770 +1 2.45479826 +1
O -3.78283974 +1 -2.09165204 +1 -1.38777120 +1
O -8.58293578 +1 -2.07678924 +1 -1.39723376 +1
O -6.17154459 +1 2.07336956 +1 -1.33434663 +1
K 7.52567168 +1 -4.27160411 +1 -0.09955244 +1
K -4.93657137 +1 -4.29516101 +1 -0.10521755 +1
K 1.30408564 +1 -6.45938460 +1 -0.09453825 +1
K 6.25937921 +1 -3.55441574 +1 3.79298305 +1
K -3.69725697 +1 -3.54175237 +1 3.77518582 +1
K 1.27051595 +1 -7.85293772 +1 3.74211229 +1
K -7.44807095 +1 -4.25262914 +1 5.04192179 +1
K 2.51927722 +1 -4.27591776 +1 5.05665025 +1
K -2.45172086 +1 0.06436203 +1 5.07821718 +1
K -8.67260177 +1 -3.56610521 +1 1.19447953 +1
K 3.78142069 +1 -3.56604300 +1 1.19852045 +1
K -2.46481330 +1 -1.39830408 +1 1.18933975 +1
K 0.04280585 +1 -4.26302603 +1 2.46812203 +1
K -1.22105610 +1 2.21222112 +1 2.50916119 +1
K 5.01970009 +1 0.03498557 +1 2.51061694 +1
K -1.19704957 +1 -3.57989746 +1 -1.37354041 +1
K 0.04711929 +1 2.91242836 +1 -1.35530759 +1
K 5.01062503 +1 -1.41778267 +1 -1.37554954 +1
O 2.50616940 +1 -1.38341203 +1 -0.08644294 +1
O 0.06848661 +1 -1.39562285 +1 -0.10053250 +1
O 1.27688982 +1 0.72247632 +1 -0.06612660 +1
O 0.04737099 +1 0.02123622 +1 3.79222889 +1
O 2.48551781 +1 0.03307401 +1 3.81306184 +1
O 1.27523025 +1 -2.08418057 +1 3.78711224 +1
O -1.23780410 +1 -7.83462683 +1 5.02144351 +1
O -3.67607860 +1 -7.83446014 +1 5.03541732 +1
O -2.45267316 +1 -5.72454339 +1 5.08176793 +1
O -3.66590650 +1 -6.44512787 +1 1.20437523 +1
O -1.22807746 +1 -6.45355528 +1 1.18061555 +1
O -2.45610773 +1 -8.56034333 +1 1.14292888 +1
O -4.96852500 +1 -1.37905601 +1 2.48414207 +1
O -7.40696678 +1 -1.37460724 +1 2.48327223 +1
O -6.18102793 +1 0.73411522 +1 2.53303499 +1
O -7.39399746 +1 0.00804183 +1 -1.35520861 +1
O -4.95660137 +1 0.00228574 +1 -1.34925373 +1
O -6.18226504 +1 -2.10525060 +1 -1.42074106 +1
Tv 0.01952033 +1 -0.04618881 +1 -7.72346022 +1
Tv 11.20791523 +1 6.48123401 +1 0.03574024 +1
Tv -11.21593022 +1 6.48729743 +1 0.01745106 +1