SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:02:35 2021
No. of days remaining = 363
Empirical Formula: H24 O48 B24 = 96 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Metaboric acid (cubic) (HBO2) (ICSD 280304)
h=-191.9 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4764.97761 KCAL/MOL = -19936.66632 KJ/MOL
H.o.F. per unit cell = -198.54073 KCAL, for 24 unit cells, unit cell = H1 O2 B1
TOTAL ENERGY = -15960.97396 EV
ELECTRONIC ENERGY = -61948266.77985 EV
CORE-CORE REPULSION = 61932305.80589 EV
VOLUME OF UNIT CELL = 727.485 CUBIC ANGSTROMS
DENSITY = 2.400 GRAMS/CC
A = 8.993 ANGSTROMS
B = 8.994 ANGSTROMS
C = 8.995 ANGSTROMS
ALPHA = 90.010 DEGREES
BETA = 89.969 DEGREES
GAMMA = 90.019 DEGREES
GRADIENT NORM = 11.95215 = 1.21986 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.020131 EV
HOMO LUMO ENERGIES (EV) = -9.020 1.323
MOLECULAR WEIGHT = 1051.6008
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.35 GPa
Tv( 98) Pressure: -0.29 GPa
Tv( 99) Pressure: -0.12 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 8 MINUTES AND 33.061 SECONDS
COMPUTATION TIME = 8 MINUTES AND 30.621 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Metaboric acid (cubic) (HBO2) (ICSD 280304)
h=-191.9 hr=nist
B 0.00943316 +1 -0.00517811 +1 -0.03333913 +1
B -2.93682376 +1 0.78884761 +1 2.16118295 +1
B 0.39318954 +1 4.15592579 +1 0.00798912 +1
B -3.32030385 +1 3.96190918 +1 -0.52607067 +1
B 1.65598923 +1 -1.35323025 +1 -1.32886039 +1
B -4.58455011 +1 0.57956334 +1 4.01702204 +1
B 2.65366220 +1 -3.30829235 +1 3.37882149 +1
B -5.58151082 +1 -3.93699870 +1 1.64320845 +1
B 0.28751220 +1 0.38127897 +1 -2.47679943 +1
B -3.21790950 +1 2.64818878 +1 3.79419007 +1
B 1.70687552 +1 3.62645543 +1 2.05494150 +1
B -4.63733616 +1 2.24655932 +1 -1.76054638 +1
B -2.38891055 +1 5.24150624 +1 3.69248688 +1
B -0.54154757 +1 2.44519456 +1 -4.05426589 +1
B -4.30439262 +1 -0.45147016 +1 -1.94763932 +1
B 1.37502609 +1 1.66702129 +1 3.92254800 +1
B -1.75084891 +1 -3.20834263 +1 4.33593526 +1
B -1.17837888 +1 -4.46795869 +1 0.84116940 +1
B -2.63122583 +1 -0.66955496 +1 -0.11590762 +1
B -0.29545100 +1 0.33001071 +1 2.65078860 +1
B -3.49340220 +1 -1.63733387 +1 5.16901391 +1
B 0.56646838 +1 -3.79379215 +1 -0.80089948 +1
B -4.79737358 +1 -1.88880401 +1 0.02500248 +1
B 1.87144377 +1 -0.69756288 +1 3.31732657 +1
O -1.17829084 +1 -0.97503739 +1 0.04697637 +1
O -1.74925862 +1 -0.01215828 +1 2.71790957 +1
O -0.51321214 +1 5.31512050 +1 0.44948115 +1
O -2.41587273 +1 -3.88758805 +1 1.44376243 +1
O 0.88641332 +1 -2.63455315 +1 -1.68709227 +1
O -3.81135762 +1 -0.17821566 +1 5.10842269 +1
O 2.36483205 +1 -1.93296525 +1 4.00045912 +1
O -5.29136820 +1 -3.27553953 +1 0.28662757 +1
O -0.89805602 +1 -0.40946354 +1 -3.04509381 +1
O -4.33469762 +1 -0.54893108 +1 -3.43768057 +1
O 1.07479196 +1 4.58087623 +1 3.07756365 +1
O -4.00612047 +1 2.32430159 +1 -3.15752596 +1
O -3.44165556 +1 4.12573534 +1 3.78636744 +1
O 0.50938291 +1 1.52258092 +1 -3.41638469 +1
O -5.07542866 +1 0.82899216 +1 -1.58845230 +1
O 2.14452578 +1 2.42490046 +1 2.82809543 +1
O -2.55803171 +1 4.06008769 +1 0.75336744 +1
O -0.36900956 +1 -5.04762268 +1 2.01073508 +1
O -2.88849610 +1 0.61734695 +1 0.67912596 +1
O -0.03612053 +1 0.81116115 +1 1.21667904 +1
O -4.78069650 +1 -2.36638476 +1 4.75982228 +1
O 1.85268299 +1 -4.09521283 +1 -0.01985750 +1
O 3.08954557 +1 -1.75447568 +1 -1.21327508 +1
O 2.67592637 +1 -0.58739321 +1 2.01516920 +1
O 1.19434349 +1 -0.85761270 +1 -0.04591081 +1
O -4.12288245 +1 0.14313024 +1 2.71300913 +1
O 1.57172990 +1 4.79371182 +1 -0.56993219 +1
O -4.49912087 +1 4.82116353 +1 -0.48870976 +1
O 1.46626251 +1 -0.46211456 +1 -2.46662189 +1
O -4.39587081 +1 1.99190742 +1 4.32405196 +1
O 2.86736507 +1 4.25882826 +1 1.45991380 +1
O 2.89590142 +1 2.33065623 +1 -3.87529696 +1
O -0.16248445 +1 0.86856838 +1 -1.17754247 +1
O -2.76300829 +1 2.19218834 +1 2.48397344 +1
O 0.62793583 +1 3.27674952 +1 1.13652878 +1
O -3.55574514 +1 2.56438799 +1 -0.83321160 +1
O -5.45201496 +1 -4.94745367 +1 -1.64511269 +1
O 0.22240145 +1 -4.93817452 +1 -1.62049310 +1
O -5.07337165 +1 -1.53796114 +1 -1.35358829 +1
O 2.14766728 +1 0.45269791 +1 4.15492246 +1
O -1.42177958 +1 -3.55595682 +1 5.71509508 +1
O -1.50709884 +1 -5.61684042 +1 0.00329336 +1
O -2.92938288 +1 -0.32447598 +1 -1.50303986 +1
O 0.00025237 +1 1.48065013 +1 3.49904659 +1
O -2.51302414 +1 -1.99020034 +1 4.14847447 +1
O -0.41530006 +1 -3.41043585 +1 0.20859029 +1
O -3.41118911 +1 -1.74928518 +1 0.45641397 +1
O 0.48427957 +1 -0.86612917 +1 2.90037656 +1
H -0.89230161 +1 -1.96030836 +1 0.19412576 +1
H -2.03653113 +1 -0.85449271 +1 3.23488163 +1
H -0.16179414 +1 6.23717291 +1 0.15255919 +1
H -2.76590617 +1 -2.98594692 +1 1.08575296 +1
H 0.52224821 +1 -2.62977922 +1 -2.65039271 +1
H -3.44688555 +1 0.44017188 +1 5.84677084 +1
H 2.49449215 +1 -1.91612296 +1 5.02130743 +1
H -5.42077239 +1 -3.91492381 +1 -0.50972565 +1
H -1.76133919 +1 -0.32418361 +1 -2.47193575 +1
H -3.47118726 +1 -0.84764351 +1 -3.93159649 +1
H 0.04332868 +1 4.66715928 +1 2.97616898 +1
H -2.97546025 +1 2.45637236 +1 -3.13386253 +1
H -4.40765802 +1 4.48157549 +1 3.79702712 +1
H 1.47533499 +1 1.79009155 +1 -3.64998782 +1
H -5.97968374 +1 0.64033545 +1 -1.13234516 +1
H 3.04808232 +1 1.99029055 +1 2.59725490 +1
H -2.58600641 +1 3.25517718 +1 1.41092655 +1
H -0.33666601 +1 -6.07892373 +1 2.01219298 +1
H -3.08193747 +1 1.44138642 +1 0.07713001 +1
H 0.15627896 +1 1.82926192 +1 1.15215126 +1
H -4.71403132 +1 -2.82588354 +1 3.83029684 +1
H 1.78690861 +1 -3.85224842 +1 0.98853206 +1
H 3.65595795 +1 -1.35303837 +1 -0.44082724 +1
H 2.10760136 +1 -0.77197585 +1 1.16443654 +1
Tv -2.30160029 +1 -2.95283600 +1 -8.17652471 +1
Tv -8.69356214 +1 0.78283579 +1 2.16772488 +1
Tv 0.00030273 +1 -8.46148838 +1 3.05029722 +1