SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:40:03 2021
No. of days remaining = 364
Empirical Formula: C32 H48 N16 Be8 Cl16 = 120 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Acetonitrile) beryllium chloride (MECYBC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1025.69293 KCAL/MOL = -4291.49922 KJ/MOL
H.o.F. per unit cell = -128.21162 KCAL, for 8 unit cells, unit cell = C4 H6 N2 Be1 Cl2
TOTAL ENERGY = -12097.06807 EV
ELECTRONIC ENERGY = -41332647.53354 EV
CORE-CORE REPULSION = 41320550.46547 EV
VOLUME OF UNIT CELL = 612.715 CUBIC ANGSTROMS
DENSITY = 1.756 GRAMS/CC
A = 5.763 ANGSTROMS
B = 9.018 ANGSTROMS
C = 11.790 ANGSTROMS
ALPHA = 90.019 DEGREES
BETA = 90.079 DEGREES
GAMMA = 89.193 DEGREES
VOLUME OF CLUSTER = 1225.42942 ANGSTROMS**3 = 737.970 CM**3/MOLE
GRADIENT NORM = 11.82761 = 1.07971 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.066015 EV
HOMO LUMO ENERGIES (EV) = -11.066 -0.259
MOLECULAR WEIGHT = 1296.1838
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.46 GPa
Tv( 122) Pressure: 0.12 GPa
Tv( 123) Pressure: 0.29 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 12 MINUTES AND 50.484 SECONDS
COMPUTATION TIME = 12 MINUTES AND 35.331 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Acetonitrile) beryllium chloride (MECYBC)
Be -0.27466344 +1 0.16356194 +1 -0.23526740 +1
Cl 1.66700418 +1 0.19320993 +1 -0.26323460 +1
Cl -1.03927166 +1 1.93690208 +1 -0.18629322 +1
C -1.30809501 +1 -1.57905202 +1 1.75101561 +1
C -1.92162564 +1 -2.56050590 +1 2.58022800 +1
N -0.82343734 +1 -0.78362235 +1 1.06769446 +1
N -0.84917005 +1 -0.73976431 +1 -1.56019010 +1
C -1.30808062 +1 -1.56131771 +1 -2.22983582 +1
C -1.88076097 +1 -2.57851265 +1 -3.04493391 +1
Be 0.25701777 +1 6.74372093 +1 -4.79757919 +1
Cl 1.70661174 +1 8.03496653 +1 -4.77444488 +1
Cl 0.89237192 +1 4.91631684 +1 -4.79204407 +1
C -1.70254562 +1 7.32286182 +1 -2.83035479 +1
C -2.83121843 +1 7.65335464 +1 -2.02831714 +1
N -0.79836798 +1 7.05146682 +1 -3.49652340 +1
N -0.77495905 +1 7.02641449 +1 -6.12403227 +1
C -1.67451522 +1 7.26088576 +1 -6.80994012 +1
C -2.78992620 +1 7.54045893 +1 -7.64908505 +1
Be 0.03992837 +1 0.28515999 +1 -4.78288912 +1
Cl -1.90212298 +1 0.27134443 +1 -4.75037738 +1
Cl 0.80645835 +1 -1.48713498 +1 -4.81298892 +1
C 1.05713099 +1 2.02418126 +1 -6.77456588 +1
C 1.66388146 +1 3.01635998 +1 -7.59520217 +1
N 0.58349323 +1 1.21793442 +1 -6.09612477 +1
N 0.62066165 +1 1.20737757 +1 -3.47494904 +1
C 1.07350848 +1 2.03537897 +1 -2.80873745 +1
C 1.63712035 +1 3.05630842 +1 -1.99226656 +1
Be -4.86518571 +1 4.66022291 +1 -0.26338437 +1
Cl -6.31604402 +1 3.37048518 +1 -0.26913252 +1
Cl -5.50184602 +1 6.48674730 +1 -0.26863537 +1
C -2.92317765 +1 4.07260909 +1 -2.24332817 +1
C -1.79548631 +1 3.72894995 +1 -3.04072343 +1
N -3.82383785 +1 4.34974698 +1 -1.57440018 +1
N -3.82014835 +1 4.38947306 +1 1.05467502 +1
C -2.92098896 +1 4.15306571 +1 1.74040744 +1
C -1.80762506 +1 3.86360787 +1 2.57913104 +1
H -1.11866427 +1 -3.25964295 +1 -3.48583167 +1
H -2.59269945 +1 -3.20661878 +1 -2.46175189 +1
H -2.46158648 +1 -2.16267400 +1 -3.89770876 +1
H -2.65363852 +1 8.53117845 +1 -1.36774227 +1
H -3.13982986 +1 6.81156139 +1 -1.37112475 +1
H -3.71574640 +1 7.88412333 +1 -2.66320969 +1
H 2.29835147 +1 3.70163803 +1 -6.98837001 +1
H 2.33794317 +1 2.57238402 +1 -8.36088477 +1
H 0.92630183 +1 3.64335786 +1 -8.14411549 +1
H -0.84573198 +1 3.96970582 +1 2.02639863 +1
H -1.83530765 +1 2.83172806 +1 2.99440726 +1
H -1.74319795 +1 4.55001935 +1 3.45133078 +1
H -1.18553181 +1 -3.21617358 +1 3.09612876 +1
H -2.59713180 +1 -3.22048137 +1 1.98855666 +1
H -2.55485968 +1 -2.10495790 +1 3.37298900 +1
H -2.75457533 +1 8.55921971 +1 -8.09443006 +1
H -2.86726919 +1 6.82966389 +1 -8.50023579 +1
H -3.74965312 +1 7.46005719 +1 -7.08805291 +1
H 2.44113714 +1 3.60700781 +1 -2.53314943 +1
H 2.10313548 +1 2.65159112 +1 -1.06717877 +1
H 0.88664405 +1 3.80931645 +1 -1.66297053 +1
H -0.94448090 +1 3.41113338 +1 -2.39668187 +1
H -1.99871012 +1 2.90109006 +1 -3.75595624 +1
H -1.42447085 +1 4.58904582 +1 -3.63863503 +1
Be -5.61562496 +1 -1.98516810 +1 -0.18128669 +1
Cl -3.67550984 +1 -1.92912435 +1 -0.21517483 +1
Cl -6.38399438 +1 -0.21229620 +1 -0.14382760 +1
C -6.65729585 +1 -3.72114619 +1 1.80536378 +1
C -7.28595230 +1 -4.69507254 +1 2.63191402 +1
N -6.16137358 +1 -2.92970284 +1 1.12537458 +1
N -6.19318606 +1 -2.90006088 +1 -1.49793659 +1
C -6.66177705 +1 -3.71917198 +1 -2.16413240 +1
C -7.24234333 +1 -4.72804191 +1 -2.98331349 +1
Be -5.08724856 +1 4.61234459 +1 -4.75695223 +1
Cl -3.64303982 +1 5.90632372 +1 -4.73942394 +1
Cl -4.46404238 +1 2.78076352 +1 -4.75429243 +1
C -7.04040149 +1 5.19153175 +1 -2.78486879 +1
C -8.17317933 +1 5.52720078 +1 -1.99069107 +1
N -6.13709846 +1 4.92194949 +1 -3.45285114 +1
N -6.12313879 +1 4.89531847 +1 -6.07733646 +1
C -7.02582509 +1 5.12550992 +1 -6.76074811 +1
C -8.14637274 +1 5.40407792 +1 -7.59311549 +1
Be -5.34028799 +1 -1.80490613 +1 -4.73222495 +1
Cl -7.28082922 +1 -1.83388419 +1 -4.72002426 +1
Cl -4.59398147 +1 -3.58538856 +1 -4.77002041 +1
C -4.29636374 +1 -0.07507717 +1 -6.71797031 +1
C -3.68582544 +1 0.91354520 +1 -7.53961143 +1
N -4.77966256 +1 -0.87489174 +1 -6.03910655 +1
N -4.76294168 +1 -0.88941929 +1 -3.41667169 +1
C -4.29422487 +1 -0.07507691 +1 -2.74453316 +1
C -3.71264730 +1 0.92937632 +1 -1.92000661 +1
Be -10.23199339 +1 2.51019272 +1 -0.22038691 +1
Cl -11.67700135 +1 1.21784770 +1 -0.26090912 +1
Cl -10.86236843 +1 4.33858645 +1 -0.20750644 +1
C -8.27342663 +1 1.94330369 +1 -2.18766123 +1
C -7.13742816 +1 1.62005064 +1 -2.98181137 +1
N -9.18133863 +1 2.20933501 +1 -1.52444100 +1
N -9.19654943 +1 2.22355782 +1 1.10144018 +1
C -8.29559369 +1 1.99751793 +1 1.78863699 +1
C -7.17930630 +1 1.71998601 +1 2.62741367 +1
H -6.50383637 +1 -5.49095618 +1 -3.31646929 +1
H -8.05679107 +1 -5.26870410 +1 -2.44834004 +1
H -7.69981352 +1 -4.31039740 +1 -3.90843845 +1
H -7.96861291 +1 6.33773051 +1 -1.25619188 +1
H -8.55647135 +1 4.65852975 +1 -1.41380047 +1
H -9.01546350 +1 5.86564368 +1 -2.63514059 +1
H -3.06190673 +1 1.60683890 +1 -6.93109137 +1
H -3.00275133 +1 0.46882935 +1 -8.29676185 +1
H -4.42437265 +1 1.53100821 +1 -8.09846724 +1
H -6.21999401 +1 1.80718530 +1 2.06760778 +1
H -7.21077947 +1 0.69837791 +1 3.06715162 +1
H -7.10402480 +1 2.42595821 +1 3.48262275 +1
H -6.56416015 +1 -5.39586103 +1 3.10714677 +1
H -8.01053525 +1 -5.31082390 +1 2.05074613 +1
H -7.86882692 +1 -4.23161847 +1 3.45956428 +1
H -8.10096797 +1 6.41329666 +1 -8.05837597 +1
H -8.24641344 +1 4.67697731 +1 -8.42778629 +1
H -9.09913353 +1 5.35021334 +1 -7.01661596 +1
H -2.89543999 +1 1.46805119 +1 -2.45299832 +1
H -3.25675711 +1 0.50999780 +1 -0.99565147 +1
H -4.45046856 +1 1.69240557 +1 -1.58591078 +1
H -6.26472268 +1 1.37465474 +1 -2.33506878 +1
H -7.30832622 +1 0.75278047 +1 -3.65777113 +1
H -6.81580348 +1 2.46910278 +1 -3.62245476 +1
Tv -10.71101322 +1 -4.25850819 +1 0.09138100 +1
Tv -0.08743534 +1 0.06965698 +1 9.01716956 +1
Tv 4.37171663 +1 -10.94891033 +1 0.12308218 +1