SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:11:57 2021
No. of days remaining = 364
Empirical Formula: C8 H20 O36 Mg10 = 74 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hydromagnesite (Mg5(CO3)4(OH)2 4(H2O))
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3082.48325 KCAL/MOL = -12897.10990 KJ/MOL
H.o.F. per unit cell = -1541.24162 KCAL, for 2 unit cells, unit cell = C4 H10 O18 Mg5
TOTAL ENERGY = -12181.25841 EV
ELECTRONIC ENERGY = -41214815.87964 EV
CORE-CORE REPULSION = 41202634.62123 EV
VOLUME OF UNIT CELL = 600.339 CUBIC ANGSTROMS
DENSITY = 2.587 GRAMS/CC
A = 7.886 ANGSTROMS
B = 8.509 ANGSTROMS
C = 9.585 ANGSTROMS
ALPHA = 90.054 DEGREES
BETA = 68.967 DEGREES
GAMMA = 90.091 DEGREES
GRADIENT NORM = 6.96639 = 0.80983 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.645343 EV
HOMO LUMO ENERGIES (EV) = -9.645 -5.168
MOLECULAR WEIGHT = 935.2744
Pressure required to constrain translation vectors
Tv( 75) Pressure: -0.01 GPa
Tv( 76) Pressure: -0.05 GPa
Tv( 77) Pressure: 0.06 GPa
SCF CALCULATIONS = 68
WALL-CLOCK TIME = 11 MINUTES AND 50.438 SECONDS
COMPUTATION TIME = 11 MINUTES AND 43.548 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hydromagnesite (Mg5(CO3)4(OH)2 4(H2O))
Mg -0.32035068 +1 -0.06773100 +1 0.14703437 +1
Mg -3.94228211 +1 -3.07932295 +1 -0.64698475 +1
Mg -5.12236807 +1 2.14585735 +1 -0.22841482 +1
C -4.90828944 +1 -0.82499340 +1 0.47678707 +1
C -1.86760752 +1 -1.43769697 +1 -1.62359628 +1
O -2.74373706 +1 -3.47120842 +1 1.09100851 +1
O -5.05087884 +1 0.38936407 +1 0.80110080 +1
O -4.58359085 +1 -1.67276126 +1 1.39732906 +1
O -5.10625055 +1 -1.31343831 +1 -0.70054569 +1
O -2.82381750 +1 -0.61262242 +1 -1.70308702 +1
O -2.06212318 +1 -2.65624113 +1 -1.30219459 +1
O -0.65245222 +1 -0.98461896 +1 -1.76740330 +1
H -3.34925690 +1 -3.65879582 +1 1.86032587 +1
H -2.18373477 +1 -4.27356928 +1 0.93437177 +1
O -6.81550232 +1 -0.19487122 +1 -2.62693570 +1
H -7.07166109 +1 0.14889483 +1 -1.73151452 +1
H -7.46012784 +1 -0.90250027 +1 -2.85562242 +1
O -4.48837776 +1 1.49260689 +1 -2.06003816 +1
H -4.79906706 +1 2.07499447 +1 -2.75665092 +1
Mg -5.46941551 +1 4.74376150 +1 2.04595666 +1
Mg -8.32760485 +1 -3.27854824 +1 4.34660763 +1
C -5.33334960 +1 5.12034488 +1 -0.93152910 +1
C 2.41939716 +1 -1.03890172 +1 -0.02859040 +1
O -3.66054772 +1 2.28008661 +1 3.70709561 +1
O -5.18530912 +1 3.90587996 +1 -1.25234244 +1
O -5.65621723 +1 5.96536469 +1 -1.85468316 +1
O -5.14468485 +1 5.61061012 +1 0.24675630 +1
O 3.37327615 +1 -1.86417680 +1 0.06269852 +1
O 2.61343983 +1 0.17825310 +1 -0.35450783 +1
O 1.20228137 +1 -1.49298700 +1 0.10932947 +1
H -3.05356272 +1 2.47031996 +1 2.93881990 +1
H -4.22440134 +1 3.08075200 +1 3.86165924 +1
O -9.27982829 +1 -0.67867253 +1 1.07528994 +1
H -9.02414807 +1 -1.02956028 +1 0.18263109 +1
H -8.63009695 +1 0.02464121 +1 1.30157678 +1
O -5.75309528 +1 2.80222483 +1 1.60170434 +1
H -5.43910071 +1 2.22028631 +1 2.29791777 +1
Mg -6.08825920 +1 -1.12571658 +1 4.64942041 +1
Mg -2.37536034 +1 1.45998144 +1 -1.96484670 +1
Mg -7.87520232 +1 2.82881415 +1 1.51512471 +1
Mg -6.12980344 +1 -3.17839013 +1 1.85067809 +1
O -3.07895686 +1 2.95624816 +1 0.00122783 +1
O -7.16069978 +1 1.33567980 +1 -0.45342861 +1
O 0.31476885 +1 1.66727293 +1 -0.90038395 +1
O -3.60411705 +1 1.34546913 +1 -5.99931775 +1
O 1.40654935 +1 2.84536657 +1 -2.40874232 +1
O -4.69249483 +1 0.15399838 +1 -4.49829657 +1
O 0.73374325 +1 0.78562949 +1 1.63359308 +1
O -7.14000921 +1 -1.97627698 +1 3.16278820 +1
Mg -4.77610476 +1 -0.45456340 +1 -2.50498652 +1
C -2.26412880 +1 2.17992965 +1 0.63686502 +1
C 0.34685036 +1 2.16795975 +1 -2.06081421 +1
O -2.86169971 +1 3.47181805 +1 -2.52701413 +1
O -1.82736420 +1 2.55599650 +1 1.76314081 +1
O -2.00461134 +1 1.04915236 +1 0.07430298 +1
O -0.66065403 +1 2.11552350 +1 -2.84205379 +1
H -3.75799691 +1 3.69696799 +1 -2.15153162 +1
H -2.91373435 +1 3.53806765 +1 -3.51405381 +1
O -1.30796242 +1 -1.30992797 +1 1.46398908 +1
H -1.74678124 +1 -0.68895372 +1 2.10215748 +1
H -1.97540637 +1 -1.98558733 +1 1.21236628 +1
H 1.28118848 +1 0.15217967 +1 2.10367283 +1
C -7.97732410 +1 2.11105859 +1 -1.08780878 +1
C -3.63222189 +1 0.83444710 +1 -4.84365248 +1
O -7.37737155 +1 0.82261023 +1 2.07129485 +1
O -8.41333774 +1 1.73700399 +1 -2.21481158 +1
O -8.24254520 +1 3.23942675 +1 -0.52260897 +1
O -2.62411785 +1 0.88084549 +1 -4.06337903 +1
H -6.47964662 +1 0.59751574 +1 1.69821542 +1
H -7.32974190 +1 0.75172865 +1 3.05851937 +1
O -5.09235554 +1 0.11316173 +1 3.33105308 +1
H -4.65496466 +1 -0.50770582 +1 2.69234806 +1
H -4.42524766 +1 0.79161209 +1 3.57743907 +1
H -7.68477447 +1 -1.34035955 +1 2.69301845 +1
Tv 5.85569283 +1 5.16598941 +1 1.09931059 +1
Tv 3.83775731 +1 -5.48791193 +1 5.25031073 +1
Tv 6.97331400 +1 -1.28050933 +1 -6.45029830 +1