SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:14:45 2021
No. of days remaining = 363
Empirical Formula: K32 I32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium iodide (KI)
h=-78.4 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2138.41404 KCAL/MOL = -8947.12433 KJ/MOL
H.o.F. per unit cell = -66.82544 KCAL, for 32 unit cells, unit cell = K1 I1
TOTAL ENERGY = -7442.29485 EV
ELECTRONIC ENERGY = -7056126.11246 EV
CORE-CORE REPULSION = 7048683.81760 EV
VOLUME OF UNIT CELL = 435.719 CUBIC ANGSTROMS
DENSITY = 2.531 GRAMS/CC
A = 7.581 ANGSTROMS
B = 7.583 ANGSTROMS
C = 7.580 ANGSTROMS
ALPHA = 89.968 DEGREES
BETA = 90.039 DEGREES
GAMMA = 90.009 DEGREES
VOLUME OF CLUSTER = 3485.75387 ANGSTROMS**3 = 2099.169 CM**3/MOLE
GRADIENT NORM = 3.30905 = 0.41363 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.912343 EV
HOMO LUMO ENERGIES (EV) = -9.912 0.434
MOLECULAR WEIGHT = 5312.0896
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.00 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: -0.01 GPa
SCF CALCULATIONS = 4
WALL-CLOCK TIME = 1 MINUTE AND 5.782 SECONDS
COMPUTATION TIME = 1 MINUTE AND 5.155 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium iodide (KI)
h=-78.4 hr=crc05
K 0.12491444 +1 0.13848765 +1 -0.01523324 +1
I 3.90945671 +1 0.13289929 +1 0.00698543 +1
K 0.13770596 +1 5.52445685 +1 0.00058202 +1
I 3.92412250 +1 5.56065346 +1 -0.00416930 +1
K 3.92751980 +1 2.84017529 +1 -2.63765133 +1
I 0.14312223 +1 2.83468392 +1 -2.66259413 +1
K 3.92657626 +1 2.85357215 +1 2.63993827 +1
I 0.14165727 +1 2.82219853 +1 2.64673077 +1
K -7.46725338 +1 0.16498946 +1 -0.01342244 +1
I -3.66801305 +1 0.15350141 +1 0.00754127 +1
K -7.44951010 +1 5.54938896 +1 -0.00471487 +1
I -3.65161934 +1 5.53230432 +1 -0.00369373 +1
K -3.65385478 +1 2.83665751 +1 -2.65661933 +1
I -7.44748354 +1 2.86035223 +1 -2.66336806 +1
K -3.65646078 +1 2.84856928 +1 2.66019954 +1
I -7.44977690 +1 2.85425935 +1 2.64419655 +1
K 0.14655833 +1 -5.21439995 +1 -5.41027323 +1
I 3.93382400 +1 -5.21468237 +1 -5.38593725 +1
K 0.14427396 +1 0.18002323 +1 -5.37202282 +1
I 3.93059609 +1 0.19336566 +1 -5.34858000 +1
K 3.93465110 +1 -2.50763505 +1 -8.02618766 +1
I 0.15031066 +1 -2.51287532 +1 -8.05415557 +1
K 3.93202776 +1 -2.51273646 +1 -2.70871811 +1
I 0.15059682 +1 -2.51747955 +1 -2.73023535 +1
K -7.44301657 +1 -5.20310468 +1 -5.38124762 +1
I -3.64526076 +1 -5.19459506 +1 -5.38678513 +1
K -7.44381817 +1 0.20447861 +1 -5.37378289 +1
I -3.64604633 +1 0.16541479 +1 -5.34749035 +1
K -3.64443025 +1 -2.50988334 +1 -8.04639019 +1
I -7.43871170 +1 -2.51097369 +1 -8.03134568 +1
K -3.64346581 +1 -2.51656807 +1 -2.68769724 +1
I -7.43894362 +1 -2.48761911 +1 -2.72704203 +1
K 0.14647722 +1 -5.20848959 +1 5.38969088 +1
I 3.93340198 +1 -5.23736715 +1 5.38241552 +1
K 0.14569309 +1 0.16423591 +1 5.35262706 +1
I 3.93218779 +1 0.20462098 +1 5.34867715 +1
K 3.93085988 +1 -2.51452193 +1 2.71579309 +1
I 0.14961688 +1 -2.52083783 +1 2.68935000 +1
K 3.93419134 +1 -2.51584319 +1 8.01486929 +1
I 0.15068692 +1 -2.51836248 +1 8.05075771 +1
K -7.44273518 +1 -5.20605962 +1 5.35676769 +1
I -3.64533932 +1 -5.21419494 +1 5.38513074 +1
K -7.44240601 +1 0.19472876 +1 5.35303823 +1
I -3.64393154 +1 0.17577468 +1 5.34956257 +1
K -3.64417274 +1 -2.51857543 +1 2.69524008 +1
I -7.44021877 +1 -2.49003612 +1 2.69223929 +1
K -3.64396716 +1 -2.51635594 +1 8.03693757 +1
I -7.43863876 +1 -2.51917161 +1 8.01566436 +1
K 0.15187472 +1 -10.55173324 +1 -0.00521079 +1
I 3.93814864 +1 -10.58469008 +1 -0.01018247 +1
K 0.15190582 +1 -5.17321305 +1 -0.02031343 +1
I 3.93861270 +1 -5.16244539 +1 0.00368426 +1
K 3.93982681 +1 -7.86442785 +1 -2.67481887 +1
I 0.15727743 +1 -7.86905453 +1 -2.70325330 +1
K 3.94135957 +1 -7.87916157 +1 2.66722032 +1
I 0.15887243 +1 -7.85577847 +1 2.67609066 +1
K -7.43863064 +1 -10.57513864 +1 -0.01243918 +1
I -3.64004682 +1 -10.56050741 +1 -0.00808405 +1
K -7.43661510 +1 -5.15015768 +1 -0.01643263 +1
I -3.63880732 +1 -5.19219557 +1 0.00436295 +1
K -3.63696074 +1 -7.86754688 +1 -2.69386096 +1
I -7.43238138 +1 -7.86348167 +1 -2.67510927 +1
K -3.63571316 +1 -7.88134466 +1 2.68935883 +1
I -7.43039648 +1 -7.86062316 +1 2.64423691 +1
Tv -15.16103369 +1 0.00401488 +1 -0.00496836 +1
Tv 0.00298814 +1 -10.71960146 +1 -10.72714208 +1
Tv 0.00409206 +1 -10.73012365 +1 10.71045232 +1