SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:15:44 2021
No. of days remaining = 363
Empirical Formula: Na32 I32 = 64 atoms
MERS=(2,2,2) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium iodide (NaI)
h=-68.8 hr=crc05
HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2324.61562 KCAL/MOL = -9726.19177 KJ/MOL
H.o.F. per unit cell = -72.64424 KCAL, for 32 unit cells, unit cell = Na1 I1
TOTAL ENERGY = -7485.25134 EV
ELECTRONIC ENERGY = -14905222.72716 EV
CORE-CORE REPULSION = 14897737.47582 EV
VOLUME OF UNIT CELL = 273.249 CUBIC ANGSTROMS
DENSITY = 3.644 GRAMS/CC
A = 6.489 ANGSTROMS
B = 6.489 ANGSTROMS
C = 6.489 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 2185.99284 ANGSTROMS**3 = 1316.435 CM**3/MOLE
GRADIENT NORM = 93.21549 = 11.65194 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.043518 EV
HOMO LUMO ENERGIES (EV) = -11.044 2.509
MOLECULAR WEIGHT = 4796.6166
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 1 MINUTE AND 17.496 SECONDS
COMPUTATION TIME = 1 MINUTE AND 16.910 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium iodide (NaI)
h=-68.8 hr=crc05
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 3.24456331 +1 0.0000000 +0 0.0000000 +0 1 0 0
Na 4.58850544 +0 90.0000000 +0 0.0000000 +0 1 2 0
I 5.61974851 +0 54.7356100 +0 0.0000000 +0 1 2 3
Na 4.58850544 +0 45.0000000 +0 45.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 45.0000000 +0 1 2 3
Na 4.58850544 +0 45.0000000 +0 -45.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 -45.0000000 +0 1 2 3
Na 6.48912663 +0 180.0000000 +0 0.0000000 +0 1 2 3
I 3.24456331 +0 180.0000000 +0 0.0000000 +0 1 2 3
Na 4.58850544 +0 90.0000000 +0 -45.0000000 +0 9 1 6
I 5.61974851 +0 125.2643900 +0 0.0000000 +0 1 2 3
Na 4.58850544 +0 135.0000000 +0 45.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 0.0000000 +0 9 1 6
Na 4.58850544 +0 135.0000000 +0 -45.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 -90.0000000 +0 9 1 6
Na 6.48912663 +0 90.0000000 +0 135.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 0.0000000 +0 17 1 2
Na 4.58850544 +0 90.0000000 +0 90.0000000 +0 1 2 3
I 5.61974851 +0 54.7356100 +0 90.0000000 +0 1 2 3
Na 4.58850544 +0 90.0000000 +0 -45.0000000 +0 17 1 2
I 3.24456331 +0 90.0000000 +0 -90.0000000 +0 17 1 2
Na 4.58850544 +0 45.0000000 +0 135.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 135.0000000 +0 1 2 3
Na 6.48912663 +0 90.0000000 +0 90.0000000 +0 9 1 6
I 3.24456331 +0 90.0000000 +0 180.0000000 +0 17 1 2
Na 4.58850544 +0 90.0000000 +0 45.0000000 +0 9 1 6
I 5.61974851 +0 125.2643900 +0 90.0000000 +0 1 2 3
Na 4.58850544 +0 90.0000000 +0 -135.0000000 +0 17 1 2
I 3.24456331 +0 90.0000000 +0 -90.0000000 +0 25 9 1
Na 4.58850544 +0 135.0000000 +0 135.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 90.0000000 +0 9 1 6
Na 6.48912663 +0 90.0000000 +0 -135.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 0.0000000 +0 33 1 2
Na 4.58850544 +0 90.0000000 +0 -90.0000000 +0 1 2 3
I 5.61974851 +0 54.7356100 +0 -90.0000000 +0 1 2 3
Na 4.58850544 +0 45.0000000 +0 -135.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 -135.0000000 +0 1 2 3
Na 4.58850544 +0 90.0000000 +0 45.0000000 +0 33 1 2
I 3.24456331 +0 90.0000000 +0 90.0000000 +0 33 1 2
Na 6.48912663 +0 90.0000000 +0 180.0000000 +0 9 1 6
I 3.24456331 +0 90.0000000 +0 180.0000000 +0 33 1 2
Na 4.58850544 +0 90.0000000 +0 -135.0000000 +0 9 1 6
I 5.61974851 +0 125.2643900 +0 -90.0000000 +0 1 2 3
Na 4.58850544 +0 135.0000000 +0 -135.0000000 +0 1 2 3
I 3.24456331 +0 90.0000000 +0 180.0000000 +0 9 1 6
Na 4.58850544 +0 90.0000000 +0 135.0000000 +0 33 1 2
I 3.24456331 +0 90.0000000 +0 90.0000000 +0 41 9 1
Na 6.48912663 +0 90.0000000 +0 90.0000000 +0 17 1 2
I 3.24456331 +0 90.0000000 +0 -90.0000000 +0 49 17 1
Na 4.58850544 +0 90.0000000 +0 180.0000000 +0 1 2 3
I 5.61974851 +0 54.7356100 +0 180.0000000 +0 1 2 3
Na 4.58850544 +0 90.0000000 +0 45.0000000 +0 17 1 2
I 3.24456331 +0 90.0000000 +0 90.0000000 +0 17 1 2
Na 4.58850544 +0 90.0000000 +0 -45.0000000 +0 33 1 2
I 3.24456331 +0 90.0000000 +0 -90.0000000 +0 33 1 2
Na 6.48912663 +0 90.0000000 +0 90.0000000 +0 25 9 1
I 3.24456331 +0 90.0000000 +0 90.0000000 +0 49 17 1
Na 4.58850544 +0 90.0000000 +0 135.0000000 +0 9 1 6
I 5.61974851 +0 125.2643900 +0 180.0000000 +0 1 2 3
Na 4.58850544 +0 90.0000000 +0 135.0000000 +0 17 1 2
I 3.24456331 +0 90.0000000 +0 90.0000000 +0 25 9 1
Na 4.58850544 +0 90.0000000 +0 -135.0000000 +0 33 1 2
I 3.24456331 +0 90.0000000 +0 -90.0000000 +0 41 9 1
XX 6.48912663 +0 180.0000000 +0 0.0000000 +0 9 1 6
XX 6.48912663 +0 180.0000000 +0 0.0000000 +0 17 1 2
XX 6.48912663 +0 180.0000000 +0 0.0000000 +0 33 1 2
Tv 12.97825326 +0 0.0000000 +0 0.0000000 +0 1 65 25
Tv 12.97825326 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 12.97825326 +0 0.0000000 +0 0.0000000 +0 1 67 2
2 19 1.414213562 3
2 19 1.732050808 4
2 19 2.000000000 9
2 19 4.000000000 68
2 1 6 8 10 14 16 18 22 24 26 30
2 1 32 34 38 40 42 46 48 50 54 56
2 1 58 62 64
3 1 5 7 11 13 15 19 21 23 27 29
3 1 31 35 37 39 43 45 47 51 53 55
3 1 59 61 63
3 2 6 8 11 14 16 17 18 19 21 22
3 2 24 25 26 27 29 30 32 33 34 35
3 2 38 39 40 41 42 43 46 47 48 49
3 2 50 51 53 54 55 56 57 58 59 61
3 2 62 63 64
4 1 12 20 28 36 44 52 60
4 2 20 36 52
4 3 9 10 12 14 18 34 65 66 67
5 2 7 23 37
5 3 6 13 27 39 53
5 14 7 8 11 15 21 55
9 1 17 25 33 41 49 57 65 66 67
9 2 10 65 66 67
12 2 28 44 60
13 2 15 31 45
16 3 22 30 35 36 44 50 56 64
16 14 19 20 25 28 32 40 48 49 54 57
16 14 58 62
17 3 23 24 31 47 59 61
17 14 29 33 37 38 43 45 63
26 3 41 42 46 51 52 60
68 1 69 70