SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:14:38 2021
No. of days remaining = 364
Empirical Formula: Cd18 I36 = 54 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium diiodide (CdI2) (ICSD 44791)
h=-48.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -692.72377 KCAL/MOL = -2898.35625 KJ/MOL
H.o.F. per unit cell = -38.48465 KCAL, for 18 unit cells, unit cell = Cd1 I2
TOTAL ENERGY = -8602.09285 EV
ELECTRONIC ENERGY = -14777318.59699 EV
CORE-CORE REPULSION = 14768716.50413 EV
VOLUME OF UNIT CELL = 111.404 CUBIC ANGSTROMS
DENSITY = 5.459 GRAMS/CC
A = 7.260 ANGSTROMS
B = 4.252 ANGSTROMS
C = 4.252 ANGSTROMS
ALPHA = 120.887 DEGREES
BETA = 97.376 DEGREES
GAMMA = 82.586 DEGREES
VOLUME OF CLUSTER = 2005.27402 ANGSTROMS**3 = 1207.603 CM**3/MOLE
GRADIENT NORM = 4.75267 = 0.64676 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.310373 EV
HOMO LUMO ENERGIES (EV) = -9.310 -2.761
MOLECULAR WEIGHT = 6591.9420
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.03 GPa
Tv( 56) Pressure: -0.05 GPa
Tv( 57) Pressure: -0.06 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 10 MINUTES AND 59.688 SECONDS
COMPUTATION TIME = 10 MINUTES AND 51.228 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium diiodide (CdI2) (ICSD 44791)
h=-48.6 hr=crc
Cd -0.63977663 +1 0.22900462 +1 -0.10174174 +1
I 0.33630408 +1 0.64535581 +1 -2.73706072 +1
I -3.29922697 +1 0.20561507 +1 0.90381720 +1
Cd 3.79380290 +1 4.77971099 +1 -3.60193453 +1
I 4.78459289 +1 5.18108671 +1 -6.23533437 +1
I 1.14401615 +1 4.75880922 +1 -2.57384565 +1
Cd 2.45609075 +1 -2.57351121 +1 -0.92588588 +1
I 3.42203460 +1 -2.15310073 +1 -3.56535091 +1
I -0.19982086 +1 -2.58702488 +1 0.08569438 +1
Cd 6.88958880 +1 1.97354179 +1 -4.42699200 +1
I 7.87643772 +1 2.38125234 +1 -7.06134276 +1
I 4.24044728 +1 1.96553337 +1 -3.40117639 +1
Cd 5.54775663 +1 -5.37897025 +1 -1.74476631 +1
I 6.51062701 +1 -4.96201102 +1 -4.38646601 +1
I 2.88703560 +1 -5.39124136 +1 -0.74508360 +1
Cd 9.97954921 +1 -0.82995585 +1 -5.24829788 +1
I 10.96455003 +1 -0.43044240 +1 -7.88517296 +1
I 7.32614720 +1 -0.84139461 +1 -4.23129757 +1
Cd -0.75917811 +1 2.32173761 +1 3.60596443 +1
I 0.21084557 +1 2.73697903 +1 0.96652805 +1
I -3.41644713 +1 2.31597087 +1 4.61396358 +1
Cd 3.67927276 +1 6.87373200 +1 0.09956457 +1
I 4.66221623 +1 7.28144993 +1 -2.53619925 +1
I 1.02768383 +1 6.86523298 +1 1.12514477 +1
Cd 2.32580072 +1 -0.47572448 +1 2.77049486 +1
I 3.30719936 +1 -0.06167126 +1 0.13548716 +1
I -0.32982973 +1 -0.49611569 +1 3.78329192 +1
Cd 6.76433660 +1 4.07473329 +1 -0.73218862 +1
I 7.75646097 +1 4.47782994 +1 -3.36466442 +1
I 4.11428124 +1 4.05844221 +1 0.29387824 +1
Cd 5.42474929 +1 -3.26896835 +1 1.94409134 +1
I 6.39370087 +1 -2.86032547 +1 -0.69570131 +1
I 2.76812858 +1 -3.29126334 +1 2.95599842 +1
Cd 9.86118169 +1 1.27569474 +1 -1.55919759 +1
I 10.84668747 +1 1.67697329 +1 -4.19462526 +1
I 7.21196663 +1 1.26226966 +1 -0.52834177 +1
Cd -0.87891229 +1 4.42714362 +1 7.29630482 +1
I 0.08979567 +1 4.83925308 +1 4.65641316 +1
I -3.53640773 +1 4.41177227 +1 8.30761900 +1
Cd 3.54919406 +1 8.97246696 +1 3.79759962 +1
I 4.54295510 +1 9.37701671 +1 1.16374053 +1
I 0.89990645 +1 8.95917903 +1 4.82684588 +1
Cd 2.20814783 +1 1.62374958 +1 6.47834318 +1
I 3.17911086 +1 2.03178586 +1 3.83661698 +1
I -0.45101881 +1 1.60834454 +1 7.48113028 +1
Cd 6.64226863 +1 6.17089735 +1 2.97445161 +1
I 7.63398157 +1 6.57245618 +1 0.33886086 +1
I 3.98991487 +1 6.15836797 +1 3.99394253 +1
Cd 5.29391583 +1 -1.17702433 +1 5.64156159 +1
I 6.27963482 +1 -0.76207968 +1 3.00646249 +1
I 2.63693339 +1 -1.19491939 +1 6.65109162 +1
Cd 9.72448208 +1 3.36603265 +1 2.14003509 +1
I 10.72660332 +1 3.77470433 +1 -0.49109552 +1
I 7.07555265 +1 3.35588799 +1 3.16873971 +1
Tv 8.91921515 +1 9.06726212 +1 -7.00494457 +1
Tv 9.27817370 +1 -8.39908485 +1 -2.47042074 +1
Tv -0.35371194 +1 6.29277813 +1 11.08945809 +1