SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:00:47 2021
No. of days remaining = 363
Empirical Formula: O42 Mn14 Si14 = 70 atoms
MERS=(1,1,1) UHF MS=35 RELSCF=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
h=-317.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4939.09899 KCAL/MOL = -20665.19016 KJ/MOL
H.o.F. per unit cell = -352.79278 KCAL, for 14 unit cells, unit cell = O3 Mn1 Si1
TOTAL ENERGY = -17203.74078 EV
ELECTRONIC ENERGY = -92518202.81311 EV
CORE-CORE REPULSION = 92500999.07234 EV
VOLUME OF UNIT CELL = 621.047 CUBIC ANGSTROMS
DENSITY = 4.905 GRAMS/CC
A = 18.043 ANGSTROMS
B = 7.061 ANGSTROMS
C = 5.334 ANGSTROMS
ALPHA = 99.564 DEGREES
BETA = 80.592 DEGREES
GAMMA = 111.125 DEGREES
GRADIENT NORM = 4.65532 = 0.55642 PER ATOM
(SZ) = 35.000000
(S**2) = 1260.221230
NO. OF ALPHA ELECTRONS = 238
NO. OF BETA ELECTRONS = 168
IONIZATION POTENTIAL = 3.006090 EV
ALPHA SOMO LUMO (EV) = -3.006 1.430
BETA SOMO LUMO (EV) = -5.955 -0.691
MOLECULAR WEIGHT = 1834.3038
Pressure required to constrain translation vectors
Tv( 71) Pressure: 0.08 GPa
Tv( 72) Pressure: -0.17 GPa
Tv( 73) Pressure: -0.06 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 32 MINUTES AND 13.512 SECONDS
COMPUTATION TIME = 32 MINUTES AND 1.900 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=35 RELSCF=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
h=-317.7 hr=crc
Mn -0.74384560 +1 -0.03957057 +1 -0.45238329 +1
Mn 2.27150265 +1 -3.14325381 +1 0.09452694 +1
Mn -1.55055950 +1 3.03763370 +1 -0.07018629 +1
Mn 3.01746041 +1 -6.22709668 +1 -0.33118336 +1
Mn 5.42529901 +1 -7.10284917 +1 -2.26391045 +1
Mn -3.93997965 +1 3.91940970 +1 1.89306574 +1
Mn 4.81646341 +1 -3.87856612 +1 -1.79016550 +1
Mn -3.34191811 +1 0.69776501 +1 1.41902009 +1
Mn -2.18255873 +1 6.17530236 +1 0.44224298 +1
Mn 3.67114140 +1 -9.35303695 +1 -0.80959402 +1
Mn -0.14605346 +1 -2.04982304 +1 1.89390322 +1
Mn 1.70208870 +1 -1.13861225 +1 -2.23633137 +1
Mn 0.46134443 +1 -5.30115549 +1 1.62392169 +1
Mn 1.03326433 +1 2.12347985 +1 -1.97708064 +1
Si 2.65983818 +1 -1.75030944 +1 2.68354054 +1
Si -1.06000848 +1 -1.42657020 +1 -3.03876104 +1
Si 3.37501601 +1 -4.89372210 +1 2.35103102 +1
Si -1.88822257 +1 1.70821352 +1 -2.74164036 +1
Si 5.85748810 +1 -5.77202399 +1 0.48894780 +1
Si -4.39776231 +1 2.58623287 +1 -0.86708053 +1
Si 3.89812862 +1 -8.36288456 +1 2.03876036 +1
Si -2.40457829 +1 5.18301767 +1 -2.40514447 +1
Si 2.57532139 +1 -7.52321666 +1 -3.13775578 +1
Si -1.09711595 +1 4.34371611 +1 2.75462284 +1
Si 1.93790640 +1 -4.24717840 +1 -2.67456110 +1
Si -0.45962127 +1 1.08616770 +1 2.27867239 +1
Si -0.41454213 +1 -3.31521379 +1 -0.83955981 +1
Si 1.95165234 +1 0.13508467 +1 0.49647124 +1
O 1.66653382 +1 -1.55525628 +1 1.09027347 +1
O -0.10197634 +1 -1.58764802 +1 -1.41537016 +1
O -0.84571561 +1 1.79138042 +1 -1.44902005 +1
O 2.34090812 +1 -5.03883838 +1 1.05138128 +1
O 4.78514134 +1 -5.83114237 +1 -0.87357082 +1
O -3.29852304 +1 2.64696771 +1 0.48977985 +1
O -4.52678489 +1 5.23586870 +1 3.24465223 +1
O -4.07281044 +1 5.82852676 +1 0.91609887 +1
O -2.13815730 +1 4.25140798 +1 1.37074470 +1
O 3.62127632 +1 -7.44663099 +1 -1.74575054 +1
O -1.53392315 +1 1.24389068 +1 0.93719357 +1
O 3.00605867 +1 -4.42178030 +1 -1.32493050 +1
O 1.15449633 +1 0.29868414 +1 -1.01901957 +1
O 0.41194783 +1 -3.47782479 +1 0.63635742 +1
O 3.22874418 +1 -2.20963809 +1 -1.13961754 +1
O -1.68108537 +1 -0.99055515 +1 0.79099713 +1
O 1.22914439 +1 -2.43258894 +1 3.51331547 +1
O -0.78701137 +1 -0.45566043 +1 3.10529566 +1
O 3.33949242 +1 -5.27926335 +1 3.88329987 +1
O -1.84767392 +1 2.09101269 +1 -4.27184205 +1
O 1.20947694 +1 -6.54443554 +1 0.06815992 +1
O 0.25294367 +1 3.34793355 +1 -0.44505288 +1
O 3.98529991 +1 -7.84157567 +1 0.53657314 +1
O -2.48619077 +1 4.66209769 +1 -0.89909311 +1
O -2.87738038 +1 7.52125403 +1 1.85544473 +1
O -5.73194349 +1 3.54790692 +1 2.29884802 +1
O -0.31964059 +1 -3.90989996 +1 2.90027016 +1
O 1.90325127 +1 0.82519331 +1 -3.32023696 +1
O 3.27161260 +1 -3.25621431 +1 1.91424446 +1
O -1.79774031 +1 0.03501435 +1 -2.32307657 +1
O 4.96016086 +1 -5.11243099 +1 1.83515143 +1
O -3.43313440 +1 1.92464716 +1 -2.16185199 +1
O -2.36557399 +1 6.86043239 +1 -2.60277399 +1
O -5.09266550 +1 4.00420138 +1 -0.19156998 +1
O 3.40567175 +1 -8.36048401 +1 -4.52413394 +1
O -1.89131447 +1 5.16969136 +1 4.17731890 +1
O 1.82756615 +1 -6.01133062 +1 -3.08332806 +1
O -0.31583248 +1 2.83418301 +1 2.72240653 +1
O 5.57424595 +1 -2.00237574 +1 -1.64416992 +1
O -4.08988205 +1 -1.18234200 +1 1.23884465 +1
O 3.54830054 +1 -0.74124620 +1 -2.68861233 +1
O -2.03430998 +1 -2.36084339 +1 2.39896506 +1
Tv 10.09723390 +1 -14.25243858 +1 -4.52315678 +1
Tv -1.14254197 +1 0.20170665 +1 6.96483210 +1
Tv 4.78705819 +1 2.34510959 +1 -0.18100569 +1