SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:58:11 2021
No. of days remaining = 365
Empirical Formula: O48 Ag16 I16 = 80 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver iodate (AgIO3) (ICSD 14100)
h=-40.9 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -568.72364 KCAL/MOL = -2379.53973 KJ/MOL
H.o.F. per unit cell = -35.54523 KCAL, for 16 unit cells, unit cell = O3 Ag1 I1
TOTAL ENERGY = -26407.49832 EV
ELECTRONIC ENERGY = -56540417.13473 EV
CORE-CORE REPULSION = 56514009.63641 EV
VOLUME OF UNIT CELL = 860.962 CUBIC ANGSTROMS
DENSITY = 4.363 GRAMS/CC
A = 7.322 ANGSTROMS
B = 14.862 ANGSTROMS
C = 8.294 ANGSTROMS
ALPHA = 78.893 DEGREES
BETA = 89.981 DEGREES
GAMMA = 76.697 DEGREES
VOLUME OF CLUSTER = 1721.92351 ANGSTROMS**3 = 1036.966 CM**3/MOLE
GRADIENT NORM = 4.98219 = 0.55703 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 3.759257 EV
HOMO LUMO ENERGIES (EV) = -3.759 3.692
MOLECULAR WEIGHT = 4524.3312
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.05 GPa
Tv( 82) Pressure: 0.02 GPa
Tv( 83) Pressure: 0.00 GPa
SCF CALCULATIONS = 43
WALL-CLOCK TIME = 31 MINUTES AND 55.453 SECONDS
COMPUTATION TIME = 31 MINUTES AND 25.364 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver iodate (AgIO3) (ICSD 14100)
h=-40.9 hr=guess
Ag 2.66586882 +1 0.54837192 +1 -0.15067303 +1
Ag -8.44433102 +1 0.05405188 +1 4.37988459 +1
Ag -3.29446989 +1 0.41667103 +1 0.44085809 +1
Ag -5.58682606 +1 2.95942340 +1 3.98210024 +1
Ag 1.55763832 +1 1.09335233 +1 -4.45552080 +1
Ag -9.79545973 +1 1.09112539 +1 0.16945043 +1
Ag -4.82057986 +1 0.68039901 +1 -3.43287523 +1
Ag -6.18747470 +1 2.86014921 +1 0.83496677 +1
I 3.02101446 +1 2.38587588 +1 -2.16150006 +1
I -10.10732095 +1 3.11430260 +1 -2.46464004 +1
I -5.66072268 +1 0.97708487 +1 -0.86259574 +1
I -6.56600127 +1 4.74835547 +1 -1.59199549 +1
I -1.14436844 +1 -5.31375041 +1 2.84931571 +1
I -8.86235435 +1 3.30584714 +1 1.35941810 +1
I -4.48532381 +1 0.77848865 +1 2.85072749 +1
I -7.91780197 +1 -0.31985789 +1 1.79689417 +1
O -0.97413094 +1 -4.58497362 +1 1.20953682 +1
O -9.81213982 +1 4.08243283 +1 2.81747766 +1
O -4.46251868 +1 2.41964753 +1 2.04533413 +1
O -6.51364309 +1 0.55676330 +1 3.16450423 +1
O 4.24452259 +1 1.35993124 +1 -1.14801958 +1
O -11.73089674 +1 2.66637946 +1 -3.05274819 +1
O -5.36746615 +1 -0.12549302 +1 0.77712355 +1
O -6.19446190 +1 4.79861379 +1 -3.36485387 +1
O 1.06704801 +1 -5.10374158 +1 5.17827415 +1
O -7.63364371 +1 4.39462768 +1 0.53457055 +1
O -4.15366148 +1 1.26051352 +1 4.53204882 +1
O -7.64652356 +1 1.11755371 +1 0.59874673 +1
O 3.50002687 +1 1.39002244 +1 -3.81974870 +1
O -10.32988118 +1 2.92576439 +1 -0.64725653 +1
O -6.54778232 +1 -0.20715931 +1 -1.89579986 +1
O -5.89559261 +1 3.04998572 +1 -1.23663144 +1
O 1.49408513 +1 1.39916889 +1 -2.06717054 +1
O -9.24963471 +1 1.26303376 +1 -2.03197480 +1
O -3.97736463 +1 0.71074258 +1 -1.48774477 +1
O -8.33840560 +1 4.24066650 +1 -1.95890083 +1
O -1.48901903 +1 -3.90334021 +1 3.80577834 +1
O -7.47564534 +1 3.07486677 +1 2.58658888 +1
O -2.80112853 +1 0.20010881 +1 2.41457859 +1
O -9.46864799 +1 0.44197501 +1 2.26498822 +1
Ag 3.71354249 +1 7.98559377 +1 -0.37458779 +1
Ag -5.48884635 +1 7.69412164 +1 2.64551192 +1
Ag 0.61928410 +1 3.38625283 +1 -1.76804802 +1
Ag 0.97033524 +1 11.54480256 +1 1.51265182 +1
Ag 3.22191595 +1 5.89933380 +1 -5.05287365 +1
Ag -8.49109717 +1 6.03402384 +1 -0.30848953 +1
Ag -0.54338931 +1 4.54387577 +1 -5.68675847 +1
Ag -7.06324436 +1 8.81565281 +1 -1.34370340 +1
I 4.80668919 +1 7.31696994 +1 -2.56669823 +1
I -9.09717137 +1 7.74795661 +1 -2.88599868 +1
I 1.04898481 +1 5.66715650 +1 -3.54283121 +1
I -2.40351981 +1 12.35986994 +1 -2.91497527 +1
I 4.26121885 +1 2.43674071 +1 1.80316990 +1
I -7.96836850 +1 8.16685233 +1 1.17555148 +1
I 2.63549677 +1 5.49891408 +1 0.29155699 +1
I -5.03486877 +1 4.83339342 +1 2.27146704 +1
O 5.34704789 +1 2.94822226 +1 0.35610507 +1
O -7.30077753 +1 8.77556769 +1 2.79970619 +1
O 1.89809822 +1 6.96771442 +1 -0.41273514 +1
O -3.90842883 +1 6.17096422 +1 2.52997652 +1
O 4.29651712 +1 5.70671677 +1 -0.44834490 +1
O -10.91754777 +1 7.37017616 +1 -3.24854403 +1
O 0.27805994 +1 5.47903372 +1 -1.94512398 +1
O -2.72124500 +1 11.85513084 +1 -4.67897789 +1
O 3.96228276 +1 4.33911190 +1 1.88277306 +1
O -7.92180048 +1 9.86145154 +1 0.17656715 +1
O 3.79104613 +1 7.04441656 +1 1.63681266 +1
O -5.00257053 +1 4.89098954 +1 0.47532842 +1
O 5.30328523 +1 5.97034245 +1 -3.82929704 +1
O -9.83328032 +1 7.36375438 +1 -1.13478647 +1
O -0.41140830 +1 6.24566372 +1 -4.43418671 +1
O -1.81563537 +1 11.68718135 +1 -0.65762110 +1
O 3.07140347 +1 6.99497535 +1 -3.22995452 +1
O -7.58974789 +1 6.94150941 +1 -2.11638045 +1
O 0.96391427 +1 3.78757190 +1 -3.90845132 +1
O -4.13068897 +1 12.22781346 +1 -2.51587176 +1
O 2.63764281 +1 2.44366333 +1 0.89191109 +1
O -6.39374599 +1 7.49973242 +1 0.56344053 +1
O 2.46640858 +1 4.19722721 +1 -1.12375052 +1
O -6.30625482 +1 5.86468798 +1 3.35912973 +1
Tv 6.68519801 +1 12.98876533 +1 -1.01252268 +1
Tv 14.30338394 +1 -3.64212750 +1 -1.73868176 +1
Tv 2.45578696 +1 -0.64538316 +1 7.89625281 +1