SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:48:10 2021
No. of days remaining = 364
Empirical Formula: H8 O40 Ca8 Si8 B8 = 72 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Datolite (CaBSiO4(OH))
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4844.74529 KCAL/MOL = -20270.41431 KJ/MOL
H.o.F. per unit cell = -605.59316 KCAL, for 8 unit cells, unit cell = H1 O5 Ca1 Si1 B1
TOTAL ENERGY = -13487.91235 EV
ELECTRONIC ENERGY = -50764142.01463 EV
CORE-CORE REPULSION = 50750654.10228 EV
VOLUME OF UNIT CELL = 324.617 CUBIC ANGSTROMS
DENSITY = 3.273 GRAMS/CC
A = 7.627 ANGSTROMS
B = 4.457 ANGSTROMS
C = 9.553 ANGSTROMS
ALPHA = 91.706 DEGREES
BETA = 89.982 DEGREES
GAMMA = 90.108 DEGREES
VOLUME OF CLUSTER = 649.23317 ANGSTROMS**3 = 390.977 CM**3/MOLE
GRADIENT NORM = 4.55177 = 0.53643 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 7.836127 EV
HOMO LUMO ENERGIES (EV) = -7.836 -2.728
MOLECULAR WEIGHT = 1279.8432
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.01 GPa
Tv( 74) Pressure: 0.03 GPa
Tv( 75) Pressure: 0.20 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 11 MINUTES AND 33.367 SECONDS
COMPUTATION TIME = 11 MINUTES AND 29.350 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Datolite (CaBSiO4(OH))
Ca -0.06847968 +1 0.03161490 +1 -0.05924847 +1
Si -5.10320051 +1 -1.16397075 +1 1.44543451 +1
B -7.64115075 +1 -0.22554500 +1 1.51072652 +1
O -5.46108172 +1 -2.65264628 +1 1.42811405 +1
O -7.83244503 +1 1.11901645 +1 2.16266022 +1
O -6.26877857 +1 -0.17871002 +1 0.91495837 +1
O -4.84159147 +1 -0.68438972 +1 2.98188698 +1
O -7.82244689 +1 -1.40878876 +1 2.47590668 +1
H -8.72364544 +1 -1.36844704 +1 2.88187217 +1
Ca -5.96553488 +1 2.37376985 +1 1.69852599 +1
Ca -3.73068580 +1 -1.02009091 +1 -1.70106578 +1
Ca -2.30450222 +1 3.42140839 +1 3.33720092 +1
Si -8.62192743 +1 1.27082948 +1 3.57379760 +1
B -4.01165035 +1 0.44491039 +1 3.47840603 +1
O -7.80822850 +1 0.65919334 +1 4.71658300 +1
O -10.76253251 +1 -0.52897079 +1 -0.95249004 +1
O -3.74561038 +1 -0.89615572 +1 0.59397600 +1
O -4.73664196 +1 0.87692486 +1 4.71449001 +1
O -8.52093282 +1 -0.35954053 +1 0.31920909 +1
O -3.91137243 +1 1.56627864 +1 2.42974611 +1
B -2.40712359 +1 -1.39318864 +1 1.07418574 +1
O -1.68537690 +1 -1.82514409 +1 -0.16391094 +1
O -10.05059113 +1 0.49499388 +1 3.44081874 +1
O -2.50722700 +1 -2.51628834 +1 2.12175704 +1
H -3.03547142 +1 -2.19594532 +1 2.89653816 +1
B -10.93237534 +1 0.35840478 +1 2.25207479 +1
O -0.95182959 +1 1.70198711 +1 3.12583116 +1
O -0.15120737 +1 -0.77355567 +1 3.63350295 +1
O -1.57842612 +1 -0.26431180 +1 1.57051415 +1
O -10.75309323 +1 1.53896551 +1 1.28123536 +1
Si -9.94708340 +1 -1.13855797 +1 0.18994324 +1
O -2.67323144 +1 -0.05079527 +1 3.95904059 +1
H -3.38463914 +1 1.24399482 +1 1.65538399 +1
Si -1.31542804 +1 0.21524525 +1 3.10693660 +1
O -10.73853507 +1 -0.98579385 +1 1.59986771 +1
H -9.85015717 +1 1.49787632 +1 0.87736683 +1
Ca 0.30607779 +1 3.38086717 +1 -2.97825999 +1
Si -4.72027219 +1 2.18559994 +1 -1.46612880 +1
B -7.25593668 +1 3.12553318 +1 -1.40104595 +1
O -5.08313934 +1 0.69900240 +1 -1.48569882 +1
O -7.44794604 +1 4.46905856 +1 -0.74756119 +1
O -5.88312527 +1 3.17531441 +1 -1.99628486 +1
O -4.45786465 +1 2.66571823 +1 0.07071668 +1
O -7.43650287 +1 1.94359955 +1 -0.43393528 +1
H -8.33895880 +1 1.98374166 +1 -0.03057643 +1
Ca -5.58881033 +1 5.72407106 +1 -1.21531601 +1
Ca -3.35013898 +1 2.33424975 +1 -4.61326880 +1
Ca -1.92549315 +1 6.77116258 +1 0.42406227 +1
Si -8.23968145 +1 4.62209855 +1 0.66381219 +1
B -3.62867521 +1 3.79598037 +1 0.56471721 +1
O -7.42377604 +1 4.01355735 +1 1.80625068 +1
O -10.37985713 +1 2.82415474 +1 -3.86666960 +1
O -3.36229972 +1 2.45235226 +1 -2.31653810 +1
O -4.35064092 +1 4.23026562 +1 1.80187990 +1
O -8.13648370 +1 2.99095844 +1 -2.59177350 +1
O -3.52896053 +1 4.91720167 +1 -0.48390055 +1
B -2.02334264 +1 1.95787465 +1 -1.83728131 +1
O -1.30053154 +1 1.52694053 +1 -3.07551247 +1
O -9.66554653 +1 3.84294623 +1 0.53194106 +1
O -2.12059529 +1 0.83649945 +1 -0.78892368 +1
H -2.65210208 +1 1.15631367 +1 -0.01504781 +1
B -10.54594133 +1 3.71145225 +1 -0.65943334 +1
O -0.56928443 +1 5.05446533 +1 0.21299535 +1
O 0.23497640 +1 2.58164825 +1 0.72230603 +1
O -1.19368424 +1 3.08891228 +1 -1.34287275 +1
O -10.36381126 +1 4.89522876 +1 -1.62373783 +1
Si -9.56464560 +1 2.21439478 +1 -2.72347747 +1
O -2.28935493 +1 3.30081793 +1 1.04393067 +1
H -2.99981176 +1 4.59664555 +1 -1.25772676 +1
Si -0.93090637 +1 3.56777041 +1 0.19342071 +1
O -10.35449278 +1 2.36817735 +1 -1.31281521 +1
H -9.46373965 +1 4.85352016 +1 -2.03350458 +1
Tv 4.79853357 +1 3.56354292 +1 4.73784515 +1
Tv 0.75236324 +1 6.70180686 +1 -5.82974170 +1
Tv 7.35471098 +1 -4.64203466 +1 -3.95249146 +1