SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:00:15 2021
No. of days remaining = 363
Empirical Formula: H24 O48 B24 = 96 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Metaboric acid (HBO2) (ICSD 280303)
h=-191.9 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4571.34324 KCAL/MOL = -19126.50011 KJ/MOL
H.o.F. per unit cell = -190.47263 KCAL, for 24 unit cells, unit cell = H1 O2 B1
TOTAL ENERGY = -15954.46042 EV
ELECTRONIC ENERGY = -59617278.66712 EV
CORE-CORE REPULSION = 59601324.20669 EV
VOLUME OF UNIT CELL = 448.857 CUBIC ANGSTROMS
DENSITY = 1.945 GRAMS/CC
A = 7.747 ANGSTROMS
B = 8.950 ANGSTROMS
C = 6.483 ANGSTROMS
ALPHA = 89.819 DEGREES
BETA = 92.969 DEGREES
GAMMA = 89.855 DEGREES
VOLUME OF CLUSTER = 897.71323 ANGSTROMS**3 = 540.615 CM**3/MOLE
GRADIENT NORM = 9.29874 = 0.94905 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.686296 EV
HOMO LUMO ENERGIES (EV) = -9.686 1.273
MOLECULAR WEIGHT = 1051.6008
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.07 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: 0.05 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 7 MINUTES AND 14.619 SECONDS
COMPUTATION TIME = 7 MINUTES AND 12.333 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Metaboric acid (HBO2) (ICSD 280303)
h=-191.9 hr=nist
B -0.17068783 +1 0.02747471 +1 0.00596422 +1
B -4.90580152 +1 -0.46334624 +1 1.63535726 +1
B -2.46638894 +1 -1.89041562 +1 -3.08456658 +1
B 2.26825692 +1 -1.39706152 +1 -4.71073414 +1
B -2.44078766 +1 -0.21546448 +1 0.95692618 +1
B 0.48028725 +1 1.58261276 +1 -1.93191810 +1
B -0.19597291 +1 -1.64908817 +1 -4.03520494 +1
B -3.12065514 +1 -3.44221197 +1 -1.14477469 +1
B -0.55329369 +1 -0.11145213 +1 2.45654194 +1
B -0.73931300 +1 1.88325956 +1 -3.99084674 +1
B -2.08261523 +1 -1.74954990 +1 -5.53476394 +1
B -1.90076049 +1 -3.73782704 +1 0.91539550 +1
O -1.62912106 +1 0.03365965 +1 -0.16618098 +1
O 1.53843035 +1 2.39836565 +1 -2.37728887 +1
O -1.00810131 +1 -1.89741018 +1 -2.91224107 +1
O -4.17853870 +1 -4.25795682 +1 -0.69812006 +1
O -1.91682444 +1 -0.32155006 +1 2.25944292 +1
O -0.66828573 +1 1.33879276 +1 -2.71016849 +1
O -0.71782662 +1 -1.54518116 +1 -5.33901892 +1
O -1.97155457 +1 -3.19766487 +1 -0.36730955 +1
O 0.31802409 +1 0.05156453 +1 1.38493268 +1
O -6.03837640 +1 -0.85552775 +1 0.79885184 +1
O -2.95400062 +1 -1.91457233 +1 -4.46362267 +1
O 3.40120561 +1 -1.00310612 +1 -3.87502788 +1
O 0.62471096 +1 0.97404321 +1 -0.72330082 +1
O -3.78466440 +1 -0.29397990 +1 0.75609857 +1
O -3.26425752 +1 -2.83394861 +1 -2.35408603 +1
O 1.14741818 +1 -1.56637088 +1 -3.83087895 +1
O 0.24383240 +1 -1.42471164 +1 -0.58278283 +1
O -5.27206572 +1 1.02140125 +1 2.17127878 +1
O -2.87774795 +1 -0.43470821 +1 -2.49757042 +1
O 2.63309770 +1 -2.88374346 +1 -5.24723551 +1
O -0.09780048 +1 -0.03060906 +1 3.78141954 +1
O -1.80651454 +1 1.49091129 +1 -4.81027945 +1
O -2.54224286 +1 -1.82040550 +1 -6.85811066 +1
O -0.83425626 +1 -3.34099780 +1 1.73464385 +1
H 1.22564639 +1 -1.46077605 +1 -0.83958703 +1
H -5.10811431 +1 1.73045535 +1 1.46351370 +1
H -3.85973872 +1 -0.39809799 +1 -2.24296315 +1
H 2.46940300 +1 -3.59508377 +1 -4.54321862 +1
H -0.26836589 +1 -1.62388884 +1 -1.43942911 +1
H -4.67906010 +1 1.27969944 +1 2.95534314 +1
H -2.36765793 +1 -0.23588387 +1 -1.63960991 +1
H 2.03954738 +1 -3.13655109 +1 -6.03320103 +1
H 0.79484274 +1 0.35921015 +1 3.90403033 +1
H -1.70696275 +1 1.68098148 +1 -5.76818512 +1
H -3.43467600 +1 -2.20824630 +1 -6.98283942 +1
H -0.93325202 +1 -3.52473360 +1 2.69317382 +1
B -4.80385394 +1 2.87473697 +1 -3.52160299 +1
B -9.53926957 +1 2.39021950 +1 -1.89174490 +1
B -7.09574767 +1 0.96245020 +1 -6.61445402 +1
B -2.35934509 +1 1.45262867 +1 -8.24241803 +1
B -7.07085097 +1 2.62072230 +1 -2.56549942 +1
B -4.16202198 +1 4.44288453 +1 -5.45627394 +1
B -4.82920999 +1 1.21977978 +1 -7.56889694 +1
B -7.73604332 +1 -0.60022664 +1 -4.67668798 +1
B -5.17881714 +1 2.72020628 +1 -1.07305175 +1
B -5.37671000 +1 4.74978117 +1 -7.51876878 +1
B -6.71943501 +1 1.11168753 +1 -9.06438347 +1
B -6.52454619 +1 -0.90176599 +1 -2.61231372 +1
O -6.26234685 +1 2.87712025 +1 -3.68928698 +1
O -3.09887902 +1 5.25218252 +1 -5.90295544 +1
O -5.63730813 +1 0.96238873 +1 -6.44478278 +1
O -8.79851054 +1 -1.41023612 +1 -4.23124699 +1
O -6.54225241 +1 2.50330361 +1 -1.26584750 +1
O -5.31387817 +1 4.21519874 +1 -6.23339612 +1
O -5.35744336 +1 1.33435157 +1 -8.86879805 +1
O -6.58775669 +1 -0.36342510 +1 -3.89640464 +1
O -4.30899534 +1 2.89365985 +1 -2.14441124 +1
O -10.67366365 +1 2.00789027 +1 -2.73142313 +1
O -7.58915383 +1 0.94305097 +1 -7.99189292 +1
O -1.22750596 +1 1.83920652 +1 -7.40173384 +1
O -4.01503544 +1 3.82362959 +1 -4.25344794 +1
O -8.41476271 +1 2.54986616 +1 -2.76759822 +1
O -7.88179424 +1 0.01028302 +1 -5.88428049 +1
O -3.48511338 +1 1.29143301 +1 -7.36898636 +1
O -4.39007331 +1 1.42248981 +1 -4.11037960 +1
O -9.89828862 +1 3.87725599 +1 -1.35953027 +1
O -7.51264201 +1 2.41568852 +1 -6.02133782 +1
O -1.99747271 +1 -0.03471339 +1 -8.77711499 +1
O -4.72170338 +1 2.80076393 +1 0.25029850 +1
O -6.43753081 +1 4.34798763 +1 -8.34135957 +1
O -7.17422329 +1 1.02640235 +1 -10.38864611 +1
O -5.45808472 +1 -0.50982590 +1 -1.79256263 +1
H -3.40671692 +1 1.38290526 +1 -4.35868655 +1
H -9.73903626 +1 4.58997787 +1 -2.06375750 +1
H -8.49584874 +1 2.45478980 +1 -5.77218577 +1
H -2.15940224 +1 -0.74304789 +1 -8.06866586 +1
H -4.89694888 +1 1.22121367 +1 -4.96893610 +1
H -9.30235954 +1 4.13304725 +1 -0.57572538 +1
H -7.00549212 +1 2.61027726 +1 -5.16162312 +1
H -2.59315483 +1 -0.29198317 +1 -9.55962960 +1
H -3.82857563 +1 3.18847404 +1 0.37416368 +1
H -6.33790268 +1 4.53263039 +1 -9.29953889 +1
H -8.06634883 +1 0.63513954 +1 -10.51184044 +1
H -5.55833740 +1 -0.69826609 +1 -0.83393301 +1
Tv 0.57070391 +1 6.02016051 +1 4.84182433 +1
Tv -6.27314525 +1 -3.61039840 +1 5.26472208 +1
Tv -9.26260025 +1 5.69407528 +1 -7.06245522 +1