SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 14:50:15 2021
No. of days remaining = 364
Empirical Formula: Cs27 Cl27 = 54 atoms
MERS=(3,3,3) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium chloride (CsCl) Cesium chloride structure
H=-105.9 hr=crc05
HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2301.35920 KCAL/MOL = -9628.88691 KJ/MOL
H.o.F. per unit cell = -85.23553 KCAL, for 27 unit cells, unit cell = Cs1 Cl1
TOTAL ENERGY = -7424.13767 EV
ELECTRONIC ENERGY = -5071072.75213 EV
CORE-CORE REPULSION = 5063648.61446 EV
VOLUME OF UNIT CELL = 93.112 CUBIC ANGSTROMS
DENSITY = 3.002 GRAMS/CC
A = 4.532 ANGSTROMS
B = 4.532 ANGSTROMS
C = 4.532 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 2514.01822 ANGSTROMS**3 = 1513.976 CM**3/MOLE
GRADIENT NORM = 53.26748 = 7.24879 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 10.087862 EV
HOMO LUMO ENERGIES (EV) = -10.088 -5.216
MOLECULAR WEIGHT = 4545.6768
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 3.109 SECONDS
COMPUTATION TIME = 1 MINUTE AND 2.420 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium chloride (CsCl) Cesium chloride structure
H=-105.9 hr=crc05
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 3.92523369 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cs 4.53246945 +0 54.7356100 +0 0.0000000 +0 1 2 0
Cl 3.92523369 +0 125.2643900 +0 0.0000000 +0 3 1 2
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 3 1 2
Cl 3.92523369 +0 125.2643900 +0 0.0000000 +0 5 3 4
Cs 4.53246945 +0 125.2643900 +0 60.0000000 +0 1 2 3
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 7 1 2
Cs 4.53246945 +0 90.0000000 +0 135.0000000 +0 3 1 2
Cl 3.92523369 +0 54.7356100 +0 -135.0000000 +0 9 3 1
Cs 4.53246945 +0 90.0000000 +0 135.0000000 +0 5 3 4
Cl 3.92523369 +0 54.7356100 +0 -135.0000000 +0 11 5 3
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 7 1 2
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 13 7 8
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 9 3 1
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 15 9 10
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 11 5 3
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 17 11 12
Cs 4.53246945 +0 125.2643900 +0 -60.0000000 +0 1 2 3
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 19 1 2
Cs 4.53246945 +0 90.0000000 +0 -135.0000000 +0 3 1 2
Cl 3.92523369 +0 54.7356100 +0 135.0000000 +0 21 3 1
Cs 4.53246945 +0 90.0000000 +0 -135.0000000 +0 5 3 4
Cl 3.92523369 +0 54.7356100 +0 135.0000000 +0 23 5 3
Cs 4.53246945 +0 90.0000000 +0 -135.0000000 +0 7 1 2
Cl 3.92523369 +0 54.7356100 +0 45.0000000 +0 25 7 1
Cs 4.53246945 +0 90.0000000 +0 90.0000000 +0 9 3 1
Cl 3.92523369 +0 54.7356100 +0 45.0000000 +0 27 9 3
Cs 4.53246945 +0 90.0000000 +0 90.0000000 +0 11 5 3
Cl 3.92523369 +0 54.7356100 +0 45.0000000 +0 29 11 5
Cs 4.53246945 +0 90.0000000 +0 -135.0000000 +0 13 7 8
Cl 3.92523369 +0 54.7356100 +0 45.0000000 +0 31 13 7
Cs 4.53246945 +0 90.0000000 +0 -135.0000000 +0 15 9 10
Cl 3.92523369 +0 54.7356100 +0 45.0000000 +0 33 15 9
Cs 4.53246945 +0 90.0000000 +0 -135.0000000 +0 17 11 12
Cl 3.92523369 +0 54.7356100 +0 45.0000000 +0 35 17 11
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 19 1 2
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 37 19 20
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 21 3 1
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 39 21 22
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 23 5 3
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 41 23 24
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 25 7 1
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 43 25 26
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 27 9 3
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 45 27 28
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 29 11 5
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 47 29 30
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 31 13 7
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 49 31 32
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 33 15 9
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 51 33 34
Cs 4.53246945 +0 180.0000000 +0 0.0000000 +0 35 17 11
Cl 3.92523369 +0 54.7356100 +0 0.0000000 +0 53 35 36
XX 4.53246945 +0 180.0000000 +0 0.0000000 +0 5 3 4
XX 4.53246945 +0 180.0000000 +0 0.0000000 +0 13 7 8
XX 4.53246945 +0 180.0000000 +0 0.0000000 +0 37 19 20
Tv 13.59740835 +0 0.0000000 +0 0.0000000 +0 1 55 2
Tv 13.59740835 +0 0.0000000 +0 0.0000000 +0 1 56 2
Tv 13.59740835 +0 0.0000000 +0 0.0000000 +0 1 57 2
2 19 1.154700538 3
3 19 3.000000000 58
2 1 4 6 8 10 12 14 16 18 20 22
2 1 24 26 28 30 32 34 36 38 40 42
2 1 44 46 48 50 52 54
3 1 5 7 9 11 13 15 17 19 21 23
3 1 25 27 29 31 33 35 37 39 41 43
3 1 45 47 49 51 53 55 56 57
3 2 8 10 12 14 16 18 20 22 24 26
3 2 28 30 32 34 36 38 40 42 44 46
3 2 48 50 52 54
4 2 6 7 19
4 3 5 6 8 13 14 15 16 17 18 20
4 3 37 38 39 40 41 42 43 44 45 46
4 3 47 48 49 50 51 52 53 54 55 56
4 3 57
5 2 13 15 17 37 39 41 43 45 47 49
5 2 51 53 55 56 57
7 14 19
9 2 11 21 23 25 27 29 31 33 35
9 3 11 22 24
9 14 10 12 21 23 25 31 33 35
26 3 28 30 32 34 36
27 3 29
58 1 59 60