SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:30:33 2021
No. of days remaining = 363
Empirical Formula: O48 Si16 Ca8 Mn8 = 80 atoms
MS=20 UHF MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Johannsenite (CaMnSi2O6)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6766.16283 KCAL/MOL = -28309.62529 KJ/MOL
H.o.F. per unit cell = -845.77035 KCAL, for 8 unit cells, unit cell = O6 Si2 Ca1 Mn1
TOTAL ENERGY = -18026.55811 EV
ELECTRONIC ENERGY = -75279526.96528 EV
CORE-CORE REPULSION = 75261500.40717 EV
VOLUME OF UNIT CELL = 408.888 CUBIC ANGSTROMS
DENSITY = 4.015 GRAMS/CC
A = 8.528 ANGSTROMS
B = 5.083 ANGSTROMS
C = 10.131 ANGSTROMS
ALPHA = 68.612 DEGREES
BETA = 89.716 DEGREES
GAMMA = 89.960 DEGREES
VOLUME OF CLUSTER = 817.77518 ANGSTROMS**3 = 492.475 CM**3/MOLE
GRADIENT NORM = 4.88102 = 0.54571 PER ATOM
(SZ) = 20.000000
(S**2) = 420.136465
NO. OF ALPHA ELECTRONS = 232
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 4.496780 EV
ALPHA SOMO LUMO (EV) = -4.497 1.332
BETA SOMO LUMO (EV) = -6.753 -1.505
MOLECULAR WEIGHT = 1977.4832
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.00 GPa
Tv( 82) Pressure: 0.04 GPa
Tv( 83) Pressure: -0.01 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 26 MINUTES AND 27.087 SECONDS
COMPUTATION TIME = 26 MINUTES AND 15.407 SECONDS
FINAL GEOMETRY OBTAINED
MS=20 UHF MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Johannsenite (CaMnSi2O6)
Si 0.14814301 +1 0.03503554 +1 -0.48500447 +1
Si 0.34093029 +1 -4.27214776 +1 -4.84438619 +1
O 1.88540692 +1 4.66754280 +1 -4.26655771 +1
O -0.15252726 +1 2.90879703 +1 -5.42198018 +1
Ca -2.30858142 +1 1.95692207 +1 -2.53678647 +1
O -0.56625824 +1 -3.96074941 +1 -3.57741284 +1
Mn -1.51271202 +1 1.62639450 +1 -4.93351227 +1
Si -4.89870136 +1 -4.40230645 +1 -0.29385588 +1
O 3.57919360 +1 4.58340503 +1 -1.12115130 +1
O -2.85603548 +1 2.93475718 +1 -4.38400512 +1
O -3.90513082 +1 -3.95414323 +1 -1.48899311 +1
Mn 1.94585557 +1 -2.62249848 +1 -0.38908410 +1
Mn 2.76671927 +1 4.16340365 +1 -2.74066533 +1
Si -0.46332480 +1 -2.80983325 +1 -2.44253827 +1
Si -4.16365829 +1 -2.98061995 +1 -2.72481837 +1
O -3.09430664 +1 0.45877102 +1 -4.17220609 +1
O -2.31383020 +1 1.21307667 +1 -6.55198288 +1
O -1.47393475 +1 0.42491628 +1 -0.93791914 +1
O -0.62360464 +1 1.15790615 +1 -3.39128894 +1
Ca -3.03699972 +1 -0.59151059 +1 -0.08125769 +1
Ca 1.90048888 +1 3.73948175 +1 -0.32961820 +1
O -1.42079674 +1 -3.09939414 +1 -1.20057861 +1
O -3.18261228 +1 -3.15569915 +1 -3.93632545 +1
Si -4.68576588 +1 0.02810343 +1 -4.66172215 +1
O 3.33351480 +1 -1.35614307 +1 -0.89575843 +1
Ca 2.76716892 +1 -2.17015819 +1 -2.80912029 +1
O -5.57120064 +1 0.27168435 +1 -3.35526232 +1
O 0.58788557 +1 -1.33467842 +1 0.14033131 +1
O 1.04024342 +1 0.43344808 +1 -1.73801193 +1
Mn -2.26127215 +1 -0.26294010 +1 -2.57279893 +1
Si -5.54092922 +1 1.40199748 +1 -2.19880420 +1
Si 0.96913821 +1 1.54436375 +1 -2.90722158 +1
O 1.15530930 +1 -3.12528017 +1 -1.97382382 +1
O 2.75675450 +1 -3.06186440 +1 1.19705061 +1
O -4.85853426 +1 1.18598945 +1 -5.78632663 +1
O 0.25168569 +1 1.13335515 +1 0.69966996 +1
O -0.86184425 +1 -1.48874555 +1 -3.14896682 +1
O -3.71203895 +1 -1.54597188 +1 -1.95202768 +1
O 4.14343732 +1 2.86894256 +1 -3.26914093 +1
O 1.42956731 +1 2.88256988 +1 -2.21949995 +1
Si 1.76487847 +1 0.07014542 +1 -5.30740054 +1
Si 2.00379008 +1 -4.15062499 +1 -9.70231509 +1
O 3.55498440 +1 4.74619354 +1 -9.11507181 +1
O 1.55682356 +1 3.05042035 +1 -10.31740576 +1
Ca -0.64426641 +1 2.08617562 +1 -7.30749726 +1
O 1.04566177 +1 -3.86513780 +1 -8.46687188 +1
Mn 0.24397035 +1 1.70503795 +1 -9.79354688 +1
Si -3.25879252 +1 -4.26769597 +1 -5.14955007 +1
O 5.20580405 +1 4.72850403 +1 -5.95069367 +1
O -1.16570198 +1 2.89618279 +1 -9.21919615 +1
O -2.34572908 +1 -3.82404009 +1 -6.36152457 +1
Mn 3.59626702 +1 -2.45979942 +1 -5.20441921 +1
Mn 4.33204939 +1 4.24611861 +1 -7.50340713 +1
Si 1.17537878 +1 -2.78040719 +1 -7.26617130 +1
Si -2.44849483 +1 -2.71128371 +1 -7.52548177 +1
O -1.45705201 +1 0.35741028 +1 -8.95943010 +1
O -0.63198059 +1 1.13244907 +1 -11.31292767 +1
O 0.14410770 +1 0.39369756 +1 -5.78482775 +1
O 0.99264087 +1 1.22483738 +1 -8.16512984 +1
Ca -1.47796671 +1 -0.55123032 +1 -4.95539057 +1
Ca 3.55059791 +1 3.83142869 +1 -5.12702626 +1
O 0.26490854 +1 -3.17832795 +1 -6.02528331 +1
O -1.53560953 +1 -3.15800712 +1 -8.74617105 +1
Si -3.06934273 +1 0.01965098 +1 -9.41106234 +1
O 5.05529405 +1 -1.21528093 +1 -5.73472656 +1
Ca 4.37519778 +1 -2.09628466 +1 -7.56666398 +1
O -3.98160762 +1 0.46744932 +1 -8.19819378 +1
O 2.13947349 +1 -1.26893368 +1 -4.62727812 +1
O 2.68561644 +1 0.40053348 +1 -6.55889731 +1
Mn -0.61980737 +1 -0.08818543 +1 -7.38739198 +1
Si -3.92195239 +1 1.56037447 +1 -7.01335634 +1
Si 2.61082087 +1 1.57556162 +1 -7.67001798 +1
O 2.78282719 +1 -3.18013740 +1 -6.82244430 +1
O 4.39861719 +1 -3.18642775 +1 -3.56930316 +1
O -3.15397613 +1 1.11768852 +1 -10.58915197 +1
O 1.87842550 +1 1.21900698 +1 -4.16684593 +1
O 0.73073976 +1 -1.40617140 +1 -7.87915332 +1
O -1.99041912 +1 -1.36708441 +1 -6.87515163 +1
O 5.73462112 +1 3.04579852 +1 -8.07212818 +1
O 3.00631967 +1 2.90485176 +1 -6.97958590 +1
Tv -0.05336216 +1 8.52728735 +1 0.09658161 +1
Tv 3.29919276 +1 0.13672912 +1 -9.61475222 +1
Tv 10.12064756 +1 0.11844777 +1 -0.43178651 +1