SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:52:51 2021
No. of days remaining = 363
Empirical Formula: O56 Nb16 Hg16 = 88 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury niobate (Hg2Nb2O7) (ICSD 22226)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3957.88371 KCAL/MOL = -16559.78542 KJ/MOL
H.o.F. per unit cell = -494.73546 KCAL, for 8 unit cells, unit cell = O7 Nb2 Hg2
TOTAL ENERGY = -19258.78309 EV
ELECTRONIC ENERGY = -46504975.45074 EV
CORE-CORE REPULSION = 46485716.66765 EV
VOLUME OF UNIT CELL = 1072.390 CUBIC ANGSTROMS
DENSITY = 8.659 GRAMS/CC
A = 10.252 ANGSTROMS
B = 10.250 ANGSTROMS
C = 10.206 ANGSTROMS
ALPHA = 90.017 DEGREES
BETA = 89.809 DEGREES
GAMMA = 90.372 DEGREES
GRADIENT NORM = 4.51391 = 0.48118 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 6.900361 EV
HOMO LUMO ENERGIES (EV) = -6.900 -2.531
MOLECULAR WEIGHT = 5591.9088
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.01 GPa
Tv( 90) Pressure: 0.00 GPa
Tv( 91) Pressure: -0.07 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 14 MINUTES AND 30.350 SECONDS
COMPUTATION TIME = 14 MINUTES AND 26.177 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury niobate (Hg2Nb2O7) (ICSD 22226)
Nb -0.00604831 +1 -0.05935440 +1 0.02366727 +1
Hg 0.73342393 +1 0.92292062 +1 3.41004242 +1
Hg -2.15666456 +1 3.05251733 +1 3.46145121 +1
Hg 0.39371589 +1 3.48540032 +1 0.88678526 +1
Hg 0.35090794 +1 -2.61531843 +1 2.59113317 +1
Hg 0.01008887 +1 -6.04610189 +1 1.63644390 +1
Hg -2.87962813 +1 -3.89828803 +1 1.75619975 +1
Hg -0.37697724 +1 -3.50912835 +1 -0.89762270 +1
Hg -5.37151383 +1 1.76482799 +1 2.64769741 +1
Hg -5.82875168 +1 -1.68694717 +1 1.74208647 +1
Hg 4.38932270 +1 5.63720593 +1 5.22987400 +1
Hg 1.11357460 +1 -1.70113087 +1 5.94305318 +1
Hg -0.37080649 +1 2.56288846 +1 -2.49917991 +1
Hg -0.78561686 +1 -0.87282581 +1 -3.39630840 +1
Hg 3.62467006 +1 -1.29958982 +1 3.39534111 +1
Hg -1.13220533 +1 1.68866018 +1 -5.94449691 +1
Nb -3.26927709 +1 -1.34480512 +1 -0.81743196 +1
Nb 2.07078687 +1 2.92327708 +1 -4.98281107 +1
Nb 0.74501666 +1 -5.15877315 +1 5.02759304 +1
Nb 3.29728415 +1 -4.88819005 +1 2.52442395 +1
Nb -2.52408597 +1 5.63777146 +1 0.95344239 +1
Nb -2.87600478 +1 2.15634275 +1 0.00291881 +1
Nb 1.50745819 +1 1.77480186 +1 6.84875527 +1
Nb 4.02641553 +1 2.18171734 +1 4.27541742 +1
Nb 3.22329097 +1 1.35445267 +1 0.83452817 +1
Nb 2.92943412 +1 -2.17217794 +1 0.10511009 +1
Nb 2.53282925 +1 0.28106148 +1 -2.52543875 +1
Nb -1.77595636 +1 0.58767416 +1 5.98461704 +1
Nb -2.14881820 +1 -2.94329542 +1 5.17637872 +1
Nb -5.05322622 +1 -0.77144459 +1 5.16936352 +1
Nb -2.53893109 +1 -0.39725364 +1 2.57308217 +1
O 1.53964170 +1 -4.60409481 +1 3.27895167 +1
O -3.47032427 +1 -3.29638245 +1 -0.47123337 +1
O 0.07226458 +1 3.48815076 +1 -4.84085646 +1
O -2.90767061 +1 -1.68072288 +1 -2.71167992 +1
O 3.41157316 +1 -6.67051727 +1 3.33791923 +1
O -5.20217572 +1 -1.30358599 +1 -1.06374791 +1
O -3.10164221 +1 1.51674700 +1 1.74147099 +1
O -0.67555571 +1 6.28910680 +1 0.68534146 +1
O -0.81368403 +1 0.08286277 +1 1.80756151 +1
O 2.93794865 +1 3.36677644 +1 0.75071044 +1
O -1.08665672 +1 1.44977485 +1 -0.52923125 +1
O 2.29607194 +1 -0.87371886 +1 -4.11442764 +1
O 2.35550641 +1 2.48137920 +1 5.21767420 +1
O -1.95411835 +1 3.78453992 +1 0.48333002 +1
O -4.71648562 +1 2.70771569 +1 -0.28619262 +1
O 4.75851769 +1 3.26939174 +1 5.73651296 +1
O -2.71535661 +1 3.02746714 +1 -1.95140009 +1
O -0.08435615 +1 -1.10590126 +1 -5.64242531 +1
O 1.67622407 +1 1.77921989 +1 -3.44038211 +1
O -1.35624682 +1 -1.42231391 +1 -0.38618909 +1
O 4.28660097 +1 0.71362752 +1 -3.28934751 +1
O 2.12441669 +1 -3.58573645 +1 -0.86325717 +1
O -1.87084951 +1 -5.18337798 +1 -1.85486782 +1
O -3.63619296 +1 -1.00951590 +1 1.08225256 +1
O 0.78202055 +1 -0.17728477 +1 -1.76249159 +1
O 3.67464942 +1 -0.48711520 +1 1.01411103 +1
O 1.23485625 +1 -1.44781675 +1 0.71705476 +1
O 3.03248514 +1 1.52184052 +1 -1.12885182 +1
O 3.33598021 +1 -1.22231907 +1 -1.56165439 +1
O 1.26385868 +1 1.26268753 +1 0.69190830 +1
O 3.57159231 +1 4.11089137 +1 3.53106268 +1
O 0.07526864 +1 1.16443185 +1 5.68819745 +1
O -1.54865371 +1 5.20064169 +1 -3.34349113 +1
O -3.33826266 +1 0.56063773 +1 -1.12013017 +1
O -0.37495792 +1 -3.47318185 +1 4.73159836 +1
O -1.88863184 +1 0.40381673 +1 7.92447856 +1
O -4.25320538 +1 -0.13072264 +1 3.50273176 +1
O -1.30299943 +1 -1.22445420 +1 5.68967971 +1
O 1.68926046 +1 5.37319866 +1 1.90004802 +1
O -1.97711654 +1 0.80095701 +1 4.03765323 +1
O -2.06569441 +1 -2.07045639 +1 3.23880540 +1
O 0.55344814 +1 -5.72126523 +1 -0.94160096 +1
O 3.17916208 +1 -3.07170701 +1 1.83248950 +1
O 5.09383456 +1 1.83591661 +1 0.56439189 +1
O -2.33173925 +1 -2.67526365 +1 -5.26625395 +1
O -3.05363116 +1 7.49922124 +1 1.02664261 +1
O 4.86610978 +1 -2.69134845 +1 0.01037529 +1
O 2.95657923 +1 1.62716242 +1 2.74027758 +1
O 2.21030324 +1 5.84072427 +1 5.57478878 +1
O 0.02432327 +1 2.99912532 +1 3.01331560 +1
O 1.45516890 +1 -1.12647979 +1 3.81807333 +1
O -0.72821457 +1 -3.98722327 +1 1.23617414 +1
O -0.04884224 +1 -2.91940848 +1 -3.00443329 +1
O 0.76201878 +1 -2.17001910 +1 8.07146672 +1
O 0.70531456 +1 4.03666607 +1 -1.24297066 +1
O -1.48399526 +1 1.16236284 +1 -3.81142917 +1
Hg 1.13996544 +1 4.34339251 +1 4.35826469 +1
Tv 7.27592970 +1 -2.56870542 +1 6.75009920 +1
Tv 5.77776631 +1 7.76479690 +1 -3.37419374 +1
Tv 4.27132372 +1 -6.18302072 +1 -6.90522010 +1