SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:25:37 2021
No. of days remaining = 365
Empirical Formula: H8 O48 Fe8 Si16 = 80 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nontronite (Fe(iii)Si2O5(OH))
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4535.45054 KCAL/MOL = -18976.32505 KJ/MOL
H.o.F. per unit cell = -566.93132 KCAL, for 8 unit cells, unit cell = H1 O6 Fe1 Si2
TOTAL ENERGY = -19207.70816 EV
ELECTRONIC ENERGY = -61905208.43759 EV
CORE-CORE REPULSION = 61886000.72943 EV
VOLUME OF UNIT CELL = 419.947 CUBIC ANGSTROMS
DENSITY = 3.306 GRAMS/CC
A = 8.789 ANGSTROMS
B = 9.142 ANGSTROMS
C = 5.308 ANGSTROMS
ALPHA = 90.681 DEGREES
BETA = 82.547 DEGREES
GAMMA = 83.396 DEGREES
VOLUME OF CLUSTER = 839.89332 ANGSTROMS**3 = 505.795 CM**3/MOLE
GRADIENT NORM = 4.76730 = 0.53300 PER ATOM
NO. OF FILLED LEVELS = 212
IONIZATION POTENTIAL = 6.581344 EV
HOMO LUMO ENERGIES (EV) = -6.581 -0.684
MOLECULAR WEIGHT = 1672.1784
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.01 GPa
Tv( 82) Pressure: 0.01 GPa
Tv( 83) Pressure: -0.19 GPa
SCF CALCULATIONS = 50
WALL-CLOCK TIME = 49 MINUTES AND 38.684 SECONDS
COMPUTATION TIME = 48 MINUTES AND 51.345 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nontronite (Fe(iii)Si2O5(OH))
Fe 0.02012325 +1 -0.15242948 +1 -0.04734674 +1
Fe 5.29128563 +1 0.02103112 +1 -0.18586637 +1
Fe -2.64287849 +1 1.48729947 +1 -0.11560491 +1
Fe 2.64529665 +1 1.51202096 +1 -0.24267817 +1
Si 1.88151145 +1 0.21581722 +1 2.40855443 +1
Si -3.43680825 +1 0.22453962 +1 2.57736576 +1
Si 4.57330839 +1 -1.21994513 +1 2.50858016 +1
Si -0.80039075 +1 -1.26825537 +1 2.68633837 +1
Si 0.80803582 +1 -1.76029341 +1 -2.63738827 +1
Si -1.87434511 +1 2.76446370 +1 -2.78057703 +1
Si 3.44343632 +1 -3.24958969 +1 -2.52918151 +1
Si 0.80669514 +1 1.27951117 +1 -2.73813949 +1
O 1.86707692 +1 -0.03211511 +1 0.80655440 +1
O -3.47620928 +1 0.15905951 +1 0.92619913 +1
O -3.57084992 +1 2.87014601 +1 0.74743280 +1
O -1.01994361 +1 -1.44551877 +1 1.04769976 +1
O 1.02518154 +1 -1.61132525 +1 -0.99559061 +1
O -1.74366658 +1 2.74518693 +1 -1.13163513 +1
O -4.50119637 +1 1.27190729 +1 -1.01441932 +1
O 0.96440346 +1 1.29293323 +1 -1.07595844 +1
O 3.22817784 +1 -0.48861856 +1 2.88623613 +1
O -2.13139984 +1 -0.51422987 +1 3.08230402 +1
O 2.14000574 +1 -2.51058287 +1 -3.03873560 +1
O -0.51867985 +1 2.01615591 +1 -3.14948413 +1
O 5.89046274 +1 -0.40010706 +1 2.71885992 +1
O 0.54829211 +1 -0.49571165 +1 2.92189585 +1
O 1.90185615 +1 1.77429615 +1 2.72999407 +1
O 4.60089612 +1 -2.70116425 +1 3.09997639 +1
O 3.38674940 +1 -4.78034671 +1 -2.91595142 +1
O 0.75822314 +1 -0.24845560 +1 -3.11398354 +1
O -0.54074077 +1 -2.53123416 +1 -2.87858059 +1
O 4.78901740 +1 -2.52093785 +1 -2.92897826 +1
O -0.84193767 +1 1.41950104 +1 0.77812225 +1
O 4.28141816 +1 1.70705969 +1 0.61024287 +1
O -1.84199583 +1 -0.01616594 +1 -0.87006432 +1
O 3.36803959 +1 0.02393128 +1 -1.07524113 +1
H -2.37473456 +1 -0.87160224 +1 -0.87887972 +1
H -0.32770111 +1 2.24254763 +1 0.55158280 +1
H 2.95072533 +1 -0.85202620 +1 -0.75597334 +1
H 4.84337880 +1 2.47906566 +1 0.26669098 +1
Fe -2.63566675 +1 -4.53726888 +1 0.28790774 +1
Fe 2.64929101 +1 -4.51388326 +1 0.16407317 +1
Fe -5.28339158 +1 -3.04049928 +1 0.23196284 +1
Fe -0.01269332 +1 -2.87292170 +1 0.09894292 +1
Si -0.80006388 +1 -4.30397726 +1 2.79217905 +1
Si -6.06634925 +1 -4.39800467 +1 2.79630140 +1
Si 1.88135512 +1 -5.78943665 +1 2.83189622 +1
Si -3.41770382 +1 -5.91157398 +1 3.01078845 +1
Si -1.86014788 +1 -6.29050304 +1 -2.17106544 +1
Si -4.56761771 +1 -1.80506329 +1 -2.46263215 +1
Si 0.78882720 +1 -7.80260780 +1 -1.95473806 +1
Si -1.87415439 +1 -3.24238481 +1 -2.36448224 +1
O -0.95376382 +1 -4.30724019 +1 1.12577970 +1
O -6.06688457 +1 -4.64997789 +1 1.21148592 +1
O -6.23271256 +1 -1.30872848 +1 1.04534559 +1
O -3.36298309 +1 -6.14168688 +1 1.35243912 +1
O -1.90944935 +1 -6.05703927 +1 -0.51158197 +1
O -4.39860427 +1 -1.43479244 +1 -0.83914796 +1
O -7.18861733 +1 -3.08665711 +1 -0.50786172 +1
O -1.85483886 +1 -2.99463871 +1 -0.76198461 +1
O 0.52406200 +1 -5.04289721 +1 3.20116099 +1
O -4.73324976 +1 -5.13351257 +1 3.31731148 +1
O -0.54482412 +1 -7.06981925 +1 -2.47864637 +1
O -3.22029604 +1 -2.53541556 +1 -2.83737743 +1
O 3.19968160 +1 -4.96257642 +1 3.11836178 +1
O -2.09699635 +1 -5.07369968 +1 3.25979628 +1
O -0.75017808 +1 -2.77804045 +1 3.17674618 +1
O 1.92551536 +1 -7.29137361 +1 3.26296205 +1
O 0.77703674 +1 -9.36617999 +1 -2.28292366 +1
O -1.89543790 +1 -4.80060450 +1 -2.68475157 +1
O -3.18012533 +1 -7.12655681 +1 -2.42012517 +1
O 2.09580353 +1 -7.08071198 +1 -2.53495512 +1
O -3.35830087 +1 -3.04838052 +1 1.11980204 +1
O 1.84655977 +1 -3.00668873 +1 0.92406007 +1
O -4.27451540 +1 -4.72894844 +1 -0.55985600 +1
O 0.84010586 +1 -4.44264154 +1 -0.71993588 +1
H -4.83617900 +1 -5.50098948 +1 -0.21309062 +1
H -2.93826252 +1 -2.17261368 +1 0.80227832 +1
H 0.32531210 +1 -5.26868061 +1 -0.50359492 +1
H 2.37931678 +1 -2.14981461 +1 0.90675577 +1
Tv 0.52550965 +1 -0.86372407 +1 8.73115591 +1
Tv 7.98087737 +1 -4.45676140 +1 0.13718069 +1
Tv -5.28151368 +1 -9.17432419 +1 0.79654381 +1