SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:37:48 2021
No. of days remaining = 364
Empirical Formula: H32 O32 Be16 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium hydroxide (Be(OH)2) (ICSD 50445)
H=-216.5 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3655.72502 KCAL/MOL = -15295.55347 KJ/MOL
H.o.F. per unit cell = -228.48281 KCAL, for 16 unit cells, unit cell = H2 O2 Be1
TOTAL ENERGY = -10423.70944 EV
ELECTRONIC ENERGY = -32683980.21188 EV
CORE-CORE REPULSION = 32673556.50244 EV
VOLUME OF UNIT CELL = 133.833 CUBIC ANGSTROMS
DENSITY = 2.135 GRAMS/CC
A = 6.697 ANGSTROMS
B = 4.599 ANGSTROMS
C = 4.345 ANGSTROMS
ALPHA = 89.866 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.008 DEGREES
VOLUME OF CLUSTER = 535.33320 ANGSTROMS**3 = 322.385 CM**3/MOLE
GRADIENT NORM = 26.61619 = 2.97578 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.366171 EV
HOMO LUMO ENERGIES (EV) = -11.366 -0.759
MOLECULAR WEIGHT = 688.4285
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.30 GPa
Tv( 82) Pressure: -0.23 GPa
Tv( 83) Pressure: -1.96 GPa
SCF CALCULATIONS = 31
WALL-CLOCK TIME = 6 MINUTES AND 9.533 SECONDS
COMPUTATION TIME = 6 MINUTES AND 6.624 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium hydroxide (Be(OH)2) (ICSD 50445)
H=-216.5 hr=jannaf
Be 0.01797170 +1 0.14353840 +1 -0.01655404 +1
Be -0.54714262 +1 -2.49179050 +1 0.89419355 +1
Be -1.59866828 +1 2.17121702 +1 1.14185083 +1
Be 0.45353286 +1 -4.97126774 +1 -0.07261561 +1
O -1.77887318 +1 3.62739324 +1 0.44779488 +1
O -2.72569961 +1 1.16530420 +1 0.54240588 +1
O 0.12107128 +1 -1.02584468 +1 1.10487449 +1
O 1.39538074 +1 0.17238794 +1 -0.88087269 +1
O -0.13204063 +1 1.53898715 +1 0.79295408 +1
O 0.34938690 +1 -3.34192097 +1 -0.15377862 +1
O -1.20867546 +1 -0.15037557 +1 -1.05547456 +1
O -0.68388590 +1 -3.19300718 +1 2.36312405 +1
H 1.25764417 +1 -0.48516522 +1 -1.59895513 +1
H -0.21556137 +1 -0.70682842 +1 1.97996232 +1
H -2.32854932 +1 0.78803097 +1 -0.28246423 +1
H -1.71124149 +1 4.34981027 +1 1.12093135 +1
H 0.28744261 +1 2.24962920 +1 0.23553944 +1
H 1.29543710 +1 -3.04937377 +1 -0.04017369 +1
H -1.60218031 +1 -0.99698617 +1 -0.70276770 +1
H -1.66465742 +1 -3.34253038 +1 2.44744594 +1
Be 0.66789809 +1 -2.38987315 +1 -3.80145778 +1
Be 0.10171434 +1 -5.02542596 +1 -2.89143699 +1
Be -0.94880222 +1 -0.36132556 +1 -2.64040969 +1
Be 1.10547314 +1 -7.50404205 +1 -3.85686566 +1
O -1.12825721 +1 1.09536233 +1 -3.33607199 +1
O -2.07639914 +1 -1.36730108 +1 -3.24105185 +1
O 0.77086860 +1 -3.55811203 +1 -2.67882338 +1
O 2.04452914 +1 -2.36027356 +1 -4.66445104 +1
O 0.51703886 +1 -0.99380793 +1 -2.99023339 +1
O 1.00059558 +1 -5.87426980 +1 -3.93906195 +1
O -0.55775772 +1 -2.68287326 +1 -4.84044266 +1
O -0.03308560 +1 -5.72502539 +1 -1.42155398 +1
H 1.91333672 +1 -3.01674067 +1 -5.39518055 +1
H 0.42231075 +1 -3.25131113 +1 -1.81118148 +1
H -1.67079798 +1 -1.72929942 +1 -4.06198410 +1
H -1.04642803 +1 1.81549262 +1 -2.67140576 +1
H 0.93909945 +1 -0.28527229 +1 -3.54656958 +1
H 1.94494293 +1 -5.58378210 +1 -3.81923799 +1
H -0.95553093 +1 -3.52638856 +1 -4.48776955 +1
H -1.01504364 +1 -5.88352803 +1 -1.33673438 +1
Be 3.41657870 +1 2.62274539 +1 -1.10224246 +1
Be 2.85242704 +1 -0.01484223 +1 -0.19010176 +1
Be 1.80101888 +1 4.64933351 +1 0.05321731 +1
Be 3.85633246 +1 -2.49256137 +1 -1.16116209 +1
O 1.62024477 +1 6.10673389 +1 -0.63896319 +1
O 0.67388976 +1 3.64260949 +1 -0.54383736 +1
O 3.52175945 +1 1.45189632 +1 0.01774454 +1
O 4.79357757 +1 2.65050238 +1 -1.96759109 +1
O 3.26741131 +1 4.01766291 +1 -0.29403336 +1
O 3.74882206 +1 -0.86370436 +1 -1.24094422 +1
O 2.19090329 +1 2.32768474 +1 -2.14289863 +1
O 2.71666294 +1 -0.71529360 +1 1.27800907 +1
H 4.64964139 +1 1.98522155 +1 -2.67848544 +1
H 3.18362092 +1 1.76981572 +1 0.89295957 +1
H 1.06964202 +1 3.26204019 +1 -1.36695613 +1
H 1.70497447 +1 6.82944045 +1 0.02684038 +1
H 3.69726957 +1 4.72981854 +1 -0.84622346 +1
H 4.69420166 +1 -0.57651477 +1 -1.12030236 +1
H 1.80640343 +1 1.47957861 +1 -1.79201830 +1
H 1.73603057 +1 -0.87473373 +1 1.36484423 +1
Be 4.06717900 +1 0.09072588 +1 -4.88742045 +1
Be 3.50305410 +1 -2.54835286 +1 -3.97888799 +1
Be 2.45139903 +1 2.11863435 +1 -3.72884074 +1
Be 4.50571863 +1 -5.02497523 +1 -4.94178557 +1
O 2.27065760 +1 3.57433877 +1 -4.42249830 +1
O 1.32364299 +1 1.11070474 +1 -4.32759087 +1
O 4.17121832 +1 -1.08043232 +1 -3.76608343 +1
O 5.44327615 +1 0.11851291 +1 -5.75138326 +1
O 3.91632460 +1 1.48497353 +1 -4.07740204 +1
O 4.40034139 +1 -3.39624193 +1 -5.02640222 +1
O 2.84192719 +1 -0.20498817 +1 -5.92787446 +1
O 3.36796170 +1 -3.24853772 +1 -2.50817355 +1
H 5.30542227 +1 -0.54498188 +1 -6.47444130 +1
H 3.82677641 +1 -0.77474171 +1 -2.89682692 +1
H 1.73069042 +1 0.74686758 +1 -5.14721155 +1
H 2.34776592 +1 4.29907355 +1 -3.75061368 +1
H 4.34684537 +1 2.19621085 +1 -4.62986113 +1
H 5.34628121 +1 -3.10068199 +1 -4.91118180 +1
H 2.45274285 +1 -1.04904935 +1 -5.57442607 +1
H 2.38663079 +1 -3.39140564 +1 -2.42139577 +1
Tv -4.06417791 +1 4.07515005 +1 -3.42440372 +1
Tv 1.29938593 +1 -5.06483035 +1 -7.56707886 +1
Tv 6.80038964 +1 4.95545024 +1 -2.17369503 +1