SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 18:23:34 2021
No. of days remaining = 364
Empirical Formula: S32 Br32 = 64 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disulfur dibromide (S2Br2) (ICSD 37020)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -127.05173 KCAL/MOL = -531.58446 KJ/MOL
H.o.F. per unit cell = -3.97037 KCAL, for 32 unit cells, unit cell = S1 Br1
TOTAL ENERGY = -12783.80770 EV
ELECTRONIC ENERGY = -39545993.27657 EV
CORE-CORE REPULSION = 39533209.46886 EV
VOLUME OF UNIT CELL = 430.467 CUBIC ANGSTROMS
DENSITY = 3.455 GRAMS/CC
A = 5.090 ANGSTROMS
B = 6.352 ANGSTROMS
C = 13.313 ANGSTROMS
ALPHA = 89.606 DEGREES
BETA = 90.251 DEGREES
GAMMA = 89.931 DEGREES
VOLUME OF CLUSTER = 1721.86601 ANGSTROMS**3 = 1036.931 CM**3/MOLE
GRADIENT NORM = 34.96255 = 4.37032 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 9.302049 EV
HOMO LUMO ENERGIES (EV) = -9.302 -2.605
MOLECULAR WEIGHT = 3582.8480
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.61 GPa
Tv( 66) Pressure: 0.05 GPa
Tv( 67) Pressure: 0.75 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 33 MINUTES AND 22.937 SECONDS
COMPUTATION TIME = 33 MINUTES AND 6.906 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disulfur dibromide (S2Br2) (ICSD 37020)
S 0.02969922 +1 0.07773113 +1 0.05574682 +1
S -1.79833576 +1 -0.35389225 +1 0.57992196 +1
S -6.62089111 +1 -0.88776102 +1 -2.61920924 +1
S -7.36208805 +1 0.26137075 +1 -4.01215634 +1
S -1.27307592 +1 -3.71651730 +1 0.66548892 +1
S -3.09785838 +1 -4.14834632 +1 1.20084396 +1
S -7.89098274 +1 -0.86156634 +1 1.22218515 +1
S -8.63084277 +1 0.31660884 +1 -0.14536581 +1
Br 1.27622567 +1 -1.72497714 +1 -0.32652211 +1
Br -3.06683012 +1 -0.99995604 +1 -1.12882408 +1
Br -5.07492997 +1 1.52953794 +1 -0.19958040 +1
Br 3.34429195 +1 -0.33133055 +1 1.93227962 +1
Br 0.01229078 +1 -1.67748571 +1 3.61423933 +1
Br -4.35749399 +1 -0.97126830 +1 2.72167338 +1
Br -6.42758298 +1 -2.33299977 +1 0.42030143 +1
Br 2.06462841 +1 -4.12596975 +1 2.56353305 +1
S 0.02939250 +1 3.99397155 +1 3.34599353 +1
S -1.79593161 +1 3.54608033 +1 3.85727438 +1
S -6.61453710 +1 2.92182843 +1 0.59616923 +1
S -7.36360964 +1 4.10587874 +1 -0.76037615 +1
S -1.24905481 +1 0.13572618 +1 3.86066687 +1
S -3.08004886 +1 -0.26203757 +1 4.39749485 +1
S -7.87052749 +1 3.05125275 +1 4.49510100 +1
S -8.59628090 +1 4.22782651 +1 3.12396621 +1
Br 1.30697953 +1 2.20832746 +1 2.98340933 +1
Br -3.08055082 +1 2.96112025 +1 2.14113550 +1
Br -5.10988252 +1 5.45985145 +1 3.13010243 +1
Br 3.38800283 +1 3.59752186 +1 5.23061789 +1
Br 0.01602952 +1 2.29413684 +1 6.85977618 +1
Br -4.32625750 +1 2.95307289 +1 6.04296052 +1
Br -6.38780106 +1 1.58740268 +1 3.72260150 +1
Br 2.06150621 +1 -0.18157181 +1 5.85811899 +1
S 2.59966879 +1 3.76897926 +1 -4.42687067 +1
S 0.77006817 +1 3.36766599 +1 -3.88999006 +1
S -4.07355675 +1 2.82904601 +1 -7.09315486 +1
S -4.80338443 +1 3.95426002 +1 -8.50923061 +1
S 1.28140681 +1 -0.00255900 +1 -3.80684504 +1
S -0.54905108 +1 -0.44434010 +1 -3.30115790 +1
S -5.33094190 +1 2.83182950 +1 -3.25843470 +1
S -6.06878892 +1 4.03142871 +1 -4.60590915 +1
Br 3.83123461 +1 1.95083468 +1 -4.76909711 +1
Br -0.52724727 +1 2.71880748 +1 -5.57570615 +1
Br -2.55362658 +1 5.23092100 +1 -4.62649875 +1
Br 5.87986354 +1 3.34450082 +1 -2.51328711 +1
Br 2.57420355 +1 2.04983678 +1 -0.89645501 +1
Br -1.78228725 +1 2.81919380 +1 -1.77021759 +1
Br -3.82952178 +1 1.40628291 +1 -4.06866120 +1
Br 4.64995811 +1 -0.39155208 +1 -1.93990351 +1
S 2.60768176 +1 7.66465584 +1 -1.19067089 +1
S 0.79216649 +1 7.24144846 +1 -0.63596944 +1
S -4.06580471 +1 6.66817989 +1 -3.86472351 +1
S -4.81266911 +1 7.81652804 +1 -5.25278769 +1
S 1.32543432 +1 3.86044397 +1 -0.58593132 +1
S -0.50963555 +1 3.46000617 +1 -0.06628572 +1
S -5.33555126 +1 6.76660394 +1 0.01843827 +1
S -6.05949508 +1 7.95520921 +1 -1.34410190 +1
Br 3.88848617 +1 5.87438677 +1 -1.49246987 +1
Br -0.54347101 +1 6.63850405 +1 -2.30723695 +1
Br -2.57522762 +1 9.14276184 +1 -1.30057892 +1
Br 5.91872347 +1 7.29117701 +1 0.77048146 +1
Br 2.57833114 +1 6.01939465 +1 2.36414850 +1
Br -1.75092048 +1 6.68783751 +1 1.51101675 +1
Br -3.82123351 +1 5.34114896 +1 -0.76819003 +1
Br 4.62827034 +1 3.54452490 +1 1.35325756 +1
Tv 0.03292927 +1 7.81473988 +1 6.52487799 +1
Tv 5.10751661 +1 7.45456116 +1 -8.93016692 +1
Tv 12.22609498 +1 -3.45159251 +1 3.98108314 +1