SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:30:44 2021
No. of days remaining = 364
Empirical Formula: Ge32 Br64 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(ii) bromide (GeBr2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2581.53382 KCAL/MOL = -10801.13750 KJ/MOL
H.o.F. per unit cell = -80.67293 KCAL, for 32 unit cells, unit cell = Ge1 Br2
TOTAL ENERGY = -17174.75314 EV
ELECTRONIC ENERGY = -56066202.77743 EV
CORE-CORE REPULSION = 56049028.02429 EV
VOLUME OF UNIT CELL = 575.083 CUBIC ANGSTROMS
DENSITY = 5.368 GRAMS/CC
A = 7.126 ANGSTROMS
B = 8.428 ANGSTROMS
C = 9.827 ANGSTROMS
ALPHA = 90.073 DEGREES
BETA = 77.023 DEGREES
GAMMA = 90.028 DEGREES
VOLUME OF CLUSTER = 2300.33061 ANGSTROMS**3 = 1385.291 CM**3/MOLE
GRADIENT NORM = 30.79802 = 3.14331 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 8.264988 EV
HOMO LUMO ENERGIES (EV) = -8.265 -1.329
MOLECULAR WEIGHT = 7436.7360
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.19 GPa
Tv( 98) Pressure: 0.75 GPa
Tv( 99) Pressure: 0.48 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 29 MINUTES AND 59.719 SECONDS
COMPUTATION TIME = 29 MINUTES AND 46.084 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium(ii) bromide (GeBr2)
Ge -0.07002220 +1 -0.18705542 +1 -0.09338228 +1
Ge -3.85194955 +1 1.48029046 +1 -0.24439377 +1
Ge -2.12677201 +1 0.86251901 +1 3.54066964 +1
Br -2.66668475 +1 2.77010042 +1 1.79068434 +1
Br -4.29499635 +1 0.64793753 +1 -2.93121694 +1
Br -1.24379128 +1 -1.47376529 +1 -2.13316954 +1
Br 0.37774165 +1 0.64147731 +1 2.57142106 +1
Br -1.48722679 +1 1.86708772 +1 -1.44657698 +1
Br -5.99999662 +1 2.16364392 +1 1.47181469 +1
Br -2.43252412 +1 -0.58189526 +1 1.11477546 +1
Br -1.00208398 +1 2.69023387 +1 5.14638892 +1
Br -7.06657646 +1 -4.09595369 +1 -4.23902230 +1
Br -5.61659012 +1 -0.84295066 +1 -0.18564872 +1
Br -4.08774516 +1 -1.23198054 +1 4.04326514 +1
Br -5.53457869 +1 -4.49843287 +1 -0.01267092 +1
Ge -6.77016414 +1 -2.69522623 +1 -1.83803431 +1
Ge -7.73305861 +1 -0.16025090 +1 1.50467265 +1
Ge -4.38625715 +1 -2.64872534 +1 1.63975978 +1
Ge -3.41338498 +1 -5.16151864 +1 -1.73362423 +1
Br -4.26510060 +1 -2.88207429 +1 -2.76916222 +1
Br -8.95482214 +1 -1.46462520 +1 -0.49061656 +1
Br -6.89285582 +1 -2.42593593 +1 2.55197871 +1
Br -2.21366888 +1 -3.87711949 +1 0.29263402 +1
Ge -4.87760745 +1 3.97650090 +1 3.10141381 +1
Ge 5.03800463 +1 -3.35398278 +1 3.72381321 +1
Ge 1.25171277 +1 -1.65858526 +1 3.54638744 +1
Ge 2.98063573 +1 -2.27699615 +1 7.34086036 +1
Br 2.44510148 +1 -0.37706087 +1 5.59647587 +1
Br 0.81126664 +1 -2.48018935 +1 0.88495461 +1
Br 3.86175448 +1 -4.61902056 +1 1.67349339 +1
Br 5.48393032 +1 -2.52604330 +1 6.39164411 +1
Br 3.61702996 +1 -1.26985768 +1 2.34938462 +1
Br -0.89006951 +1 -0.97102244 +1 5.28157812 +1
Br 2.65983745 +1 -3.71670808 +1 4.90528651 +1
Br 4.11493088 +1 -0.46732541 +1 8.96280485 +1
Br -1.95689921 +1 -7.22467360 +1 -0.42948400 +1
Br -0.50513150 +1 -3.99987875 +1 3.63025987 +1
Br 1.03121042 +1 -4.38169097 +1 7.86051735 +1
Br -0.44524334 +1 -7.64253685 +1 3.79811077 +1
Ge -1.65261677 +1 -5.83091177 +1 1.98305554 +1
Ge -2.62171013 +1 -3.29711926 +1 5.33632286 +1
Ge 0.70883832 +1 -5.81609909 +1 5.45247146 +1
Ge 1.70386645 +1 -8.31661605 +1 2.08751231 +1
Br 0.85449283 +1 -6.03638594 +1 1.05770499 +1
Br -3.82358613 +1 -4.59119774 +1 3.33418830 +1
Br -1.79273646 +1 -5.57506040 +1 6.37302552 +1
Br 2.87410225 +1 -7.02319845 +1 4.13186718 +1
Ge 0.24350769 +1 0.83888729 +1 6.90733242 +1
Ge 3.02050683 +1 -3.73822934 +1 -7.09755445 +1
Ge -0.77261975 +1 -2.04758007 +1 -7.25569130 +1
Ge 0.96634085 +1 -2.68361364 +1 -3.46026195 +1
Br 0.41036833 +1 -0.77034612 +1 -5.20642969 +1
Br -1.21848730 +1 -2.89066882 +1 -9.94672792 +1
Br 1.83279336 +1 -5.02523462 +1 -9.13990898 +1
Br 3.46716916 +1 -2.89668010 +1 -4.42871120 +1
Br 1.59101954 +1 -1.68591427 +1 -8.46281848 +1
Br -2.92197454 +1 -1.37063957 +1 -5.52280666 +1
Br 0.65935121 +1 -4.12780106 +1 -5.88397854 +1
Br 2.07673047 +1 -0.85733822 +1 -1.82802304 +1
Br -4.01557437 +1 -7.66712047 +1 -11.25090333 +1
Br -2.53103087 +1 -4.39670941 +1 -7.19497634 +1
Br -0.99946559 +1 -4.77180564 +1 -2.93820040 +1
Br -2.44616758 +1 -8.04130958 +1 -7.03771255 +1
Ge -3.68928100 +1 -6.22915257 +1 -8.85463279 +1
Ge -4.65628088 +1 -3.70108134 +1 -5.47137166 +1
Ge -1.30282715 +1 -6.19683008 +1 -5.37671651 +1
Ge -0.33440568 +1 -8.72612731 +1 -8.76419515 +1
Br -1.19676587 +1 -6.44871229 +1 -9.80254901 +1
Br -5.85571438 +1 -5.00149766 +1 -7.49564179 +1
Br -3.79369482 +1 -5.97035416 +1 -4.42027982 +1
Br 0.87186027 +1 -7.43750908 +1 -6.74270828 +1
Ge -1.78701547 +1 0.42454355 +1 -3.88173456 +1
Ge 8.12492712 +1 -6.89581246 +1 -3.30170106 +1
Ge 4.34147003 +1 -5.20620493 +1 -3.44604893 +1
Ge 6.06119249 +1 -5.80900133 +1 0.34461602 +1
Br 5.51746944 +1 -3.90323068 +1 -1.39508575 +1
Br 3.90641377 +1 -6.02552380 +1 -6.12159347 +1
Br 6.94305621 +1 -8.17886218 +1 -5.34133022 +1
Br 8.55579008 +1 -6.05505692 +1 -0.62057175 +1
Br 6.70033337 +1 -4.82452580 +1 -4.66035097 +1
Br 2.19172241 +1 -4.51299671 +1 -1.70781293 +1
Br 5.74088662 +1 -7.24755546 +1 -2.10833082 +1
Br 7.19825877 +1 -4.01742295 +1 1.99549519 +1
Br 1.11306565 +1 -10.79762309 +1 -7.44251236 +1
Br 2.57256940 +1 -7.54876038 +1 -3.36912163 +1
Br 4.12159725 +1 -7.92047300 +1 0.87644762 +1
Br 2.65975738 +1 -11.18854211 +1 -3.22647567 +1
Ge 1.42580162 +1 -9.37441263 +1 -5.03728300 +1
Ge 0.46428583 +1 -6.83365998 +1 -1.65353788 +1
Ge 3.78908277 +1 -9.35898842 +1 -1.55780817 +1
Ge 4.77558876 +1 -11.87787354 +1 -4.93736317 +1
Br 3.92619654 +1 -9.60068320 +1 -5.97763935 +1
Br -0.72388508 +1 -8.12675434 +1 -3.67277632 +1
Br 1.30565289 +1 -9.11631543 +1 -0.60029244 +1
Br 5.96572597 +1 -10.57943003 +1 -2.90546748 +1
Ge 3.31762055 +1 -2.70570710 +1 -0.07055859 +1
Tv 10.24397307 +1 -6.25827291 +1 7.68263167 +1
Tv 6.15032263 +1 -7.09658745 +1 -13.99691594 +1
Tv 7.24683999 +1 6.63470020 +1 -0.16451392 +1