SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:30:45 2021
No. of days remaining = 364
Empirical Formula: Ca18 I36 = 54 atoms
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium diiodide (CaI2)
h=-127.5
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2019.46151 KCAL/MOL = -8449.42694 KJ/MOL
H.o.F. per unit cell = -112.19231 KCAL, for 18 unit cells, unit cell = Ca1 I2
TOTAL ENERGY = -8523.12107 EV
ELECTRONIC ENERGY = -18860356.83002 EV
CORE-CORE REPULSION = 18851833.70895 EV
VOLUME OF UNIT CELL = 122.590 CUBIC ANGSTROMS
DENSITY = 3.981 GRAMS/CC
A = 4.680 ANGSTROMS
B = 4.665 ANGSTROMS
C = 6.457 ANGSTROMS
ALPHA = 90.127 DEGREES
BETA = 90.100 DEGREES
GAMMA = 119.600 DEGREES
VOLUME OF CLUSTER = 2206.62050 ANGSTROMS**3 = 1328.857 CM**3/MOLE
GRADIENT NORM = 8.36087 = 1.13777 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.405078 EV
HOMO LUMO ENERGIES (EV) = -9.405 -0.315
MOLECULAR WEIGHT = 5290.0020
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.09 GPa
Tv( 56) Pressure: 0.01 GPa
Tv( 57) Pressure: -0.09 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 10 MINUTES AND 21.830 SECONDS
COMPUTATION TIME = 10 MINUTES AND 16.548 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium diiodide (CaI2)
h=-127.5
Ca 0.00849732 +1 -0.16579258 +1 0.14479721 +1
I -1.99259147 +1 1.99898250 +1 1.03011566 +1
I 2.13260257 +1 -2.37275133 +1 -0.66339001 +1
Ca 2.00651735 +1 -1.79956075 +1 -3.75907929 +1
I -0.03111310 +1 0.34492271 +1 -2.95880310 +1
I 4.08127583 +1 -3.98087270 +1 -4.64037488 +1
Ca 3.82414786 +1 -3.45223233 +1 -7.74295238 +1
I 1.86130291 +1 -1.24131556 +1 -6.86081753 +1
I 5.94647089 +1 -5.68687458 +1 -8.55919638 +1
Ca 0.04227687 +1 4.43202086 +1 0.93133314 +1
I -1.97421135 +1 6.58564943 +1 1.72401485 +1
I 2.04553430 +1 2.24824991 +1 0.12889521 +1
Ca 1.98196749 +1 2.78615048 +1 -2.99968792 +1
I -0.04965513 +1 4.92461101 +1 -2.19927388 +1
I 4.00939322 +1 0.64614284 +1 -3.81380255 +1
Ca 3.84756798 +1 1.11877419 +1 -6.95675969 +1
I 1.86868612 +1 3.31854839 +1 -6.12543173 +1
I 5.88418177 +1 -1.04115061 +1 -7.76220720 +1
Ca 0.06396608 +1 9.02247669 +1 1.71618716 +1
I -2.05965477 +1 11.24874733 +1 2.53829572 +1
I 2.06728656 +1 6.84931578 +1 0.85645499 +1
Ca 1.95096699 +1 7.37253820 +1 -2.23697019 +1
I -0.12253351 +1 9.56716396 +1 -1.39298374 +1
I 3.98723298 +1 5.23620144 +1 -3.07312685 +1
Ca 3.86294376 +1 5.74839033 +1 -6.17220582 +1
I 1.75822777 +1 7.95068660 +1 -5.32808806 +1
I 5.90034155 +1 3.52695796 +1 -7.07744311 +1
Ca 5.82302361 +1 -0.66610241 +1 3.11682999 +1
I 3.78672928 +1 1.55194104 +1 4.02940753 +1
I 7.93558567 +1 -2.85428687 +1 2.27607155 +1
Ca 7.75485908 +1 -2.27138885 +1 -0.81015737 +1
I 5.72212899 +1 -0.13589052 +1 0.02030624 +1
I 9.82578605 +1 -4.45554380 +1 -1.65777275 +1
Ca 9.63158965 +1 -3.92807207 +1 -4.76247692 +1
I 7.65250868 +1 -1.71221483 +1 -3.91015275 +1
I 11.74738545 +1 -6.15945311 +1 -5.59022364 +1
Ca 5.84117372 +1 3.95132655 +1 3.90751059 +1
I 3.82987216 +1 6.11802155 +1 4.69818432 +1
I 7.82644318 +1 1.76228234 +1 3.08428330 +1
Ca 7.73282925 +1 2.31753542 +1 -0.04549344 +1
I 5.69866528 +1 4.45096324 +1 0.77618734 +1
I 9.75529086 +1 0.17024061 +1 -0.83894890 +1
Ca 9.64033335 +1 0.64665787 +1 -3.98295490 +1
I 7.65448738 +1 2.84881705 +1 -3.17756381 +1
I 11.68671573 +1 -1.50904091 +1 -4.77921023 +1
Ca 5.88906811 +1 8.53348856 +1 4.71425941 +1
I 3.75341614 +1 10.75816105 +1 5.52399632 +1
I 7.86635969 +1 6.36252049 +1 3.81196030 +1
Ca 7.64911159 +1 6.93173328 +1 0.72815404 +1
I 5.63366577 +1 9.06814010 +1 1.58767107 +1
I 9.74301232 +1 4.73730946 +1 -0.09543508 +1
Ca 9.66738622 +1 5.26871621 +1 -3.17811512 +1
I 7.55487606 +1 7.47760064 +1 -2.36673877 +1
I 11.69984989 +1 3.04481254 +1 -4.08159339 +1
Tv 5.74665613 +1 -4.96660906 +1 -11.80904647 +1
Tv -0.15081465 +1 13.79776570 +1 2.34343257 +1
Tv 11.41549638 +1 -0.91792183 +1 5.96794689 +1