SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:40:38 2021
No. of days remaining = 365
Empirical Formula: C32 N32 K16 Hg8 = 88 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
h=-7.7 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 220.39694 KCAL/MOL = 922.14079 KJ/MOL
H.o.F. per unit cell = 27.54962 KCAL, for 8 unit cells, unit cell = C4 N4 K2 Hg1
TOTAL ENERGY = -10226.23877 EV
ELECTRONIC ENERGY = -23292575.97194 EV
CORE-CORE REPULSION = 23282349.73318 EV
VOLUME OF UNIT CELL = 2200.918 CUBIC ANGSTROMS
DENSITY = 2.311 GRAMS/CC
A = 13.035 ANGSTROMS
B = 13.022 ANGSTROMS
C = 12.971 ANGSTROMS
ALPHA = 91.289 DEGREES
BETA = 90.656 DEGREES
GAMMA = 89.661 DEGREES
GRADIENT NORM = 6.04356 = 0.64425 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 11.005648 EV
HOMO LUMO ENERGIES (EV) = -11.006 1.216
MOLECULAR WEIGHT = 3062.8592
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.08 GPa
Tv( 90) Pressure: 0.06 GPa
Tv( 91) Pressure: 0.03 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 3 MINUTES AND 50.512 SECONDS
COMPUTATION TIME = 3 MINUTES AND 46.965 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
h=-7.7 hr=dean
K 0.04340161 +1 0.00798883 +1 0.00212753 +1
K 4.67439256 +1 -0.00512023 +1 -0.03778550 +1
K 2.33957433 +1 3.97518812 +1 0.00021522 +1
K 2.35178433 +1 1.31447872 +1 3.69864347 +1
K -9.12364209 +1 0.07341579 +1 0.02734611 +1
K -4.53206484 +1 0.05301534 +1 0.01409763 +1
K -6.90528851 +1 4.03232825 +1 0.02105232 +1
K -6.90005350 +1 1.35426248 +1 3.77665607 +1
K -4.51700413 +1 -7.89621592 +1 0.01687600 +1
K 0.10898324 +1 -7.97675989 +1 -0.00921345 +1
K -2.20285372 +1 -3.94936784 +1 0.02818998 +1
K -2.22846037 +1 -6.63585483 +1 3.74432104 +1
K -4.49729805 +1 -2.62181661 +1 -7.42976464 +1
K 0.09647276 +1 -2.62462427 +1 -7.47797004 +1
K -2.23615461 +1 1.39157936 +1 -7.47708207 +1
K -2.19615263 +1 -1.28168864 +1 -3.72142680 +1
Hg -6.83074210 +1 -3.90612574 +1 -2.73566419 +1
Hg -11.33252472 +1 -6.51242977 +1 -4.59500171 +1
Hg 2.37101180 +1 -3.99096032 +1 -2.79989075 +1
Hg -2.14727743 +1 -6.60405941 +1 -4.66220366 +1
Hg -2.28735884 +1 4.02359745 +1 -2.80210835 +1
Hg -6.80319549 +1 1.40005680 +1 -4.67368505 +1
Hg -2.29110699 +1 -1.31640385 +1 4.69861505 +1
Hg -6.81472705 +1 -3.93702390 +1 2.82902422 +1
C -5.14209775 +1 -2.95374756 +1 -2.06421129 +1
C -8.52390764 +1 -2.95765446 +1 -2.06889586 +1
C -6.84150800 +1 -5.85104815 +1 -2.07604423 +1
C -6.81960340 +1 -3.91181473 +1 -4.78994988 +1
C -13.01922104 +1 -7.48118059 +1 -5.26585375 +1
C -0.46661019 +1 -7.56658591 +1 -5.34038287 +1
C -6.82858689 +1 3.34369255 +1 -5.32673447 +1
C -6.83744804 +1 -3.94536987 +1 4.87902980 +1
C 4.04282915 +1 -3.01266453 +1 -2.11716044 +1
C 0.70438162 +1 -3.01807580 +1 -2.10259440 +1
C 2.41658292 +1 -5.92739267 +1 -2.12351438 +1
C 2.39442002 +1 -3.96118798 +1 -4.85139745 +1
C -3.84955410 +1 -7.53935172 +1 -5.32450176 +1
C -9.67242980 +1 -7.49606497 +1 -5.28799654 +1
C -6.81798873 +1 -2.01050776 +1 2.11584658 +1
C -6.81508493 +1 1.37887057 +1 -2.61829317 +1
C -0.59672160 +1 4.95150292 +1 -2.09766528 +1
C -3.97473435 +1 4.96430112 +1 -2.11103688 +1
C -2.25027286 +1 2.08656840 +1 -2.11705638 +1
C -2.24114205 +1 4.05334708 +1 -4.85128551 +1
C -8.48605984 +1 0.41129216 +1 -5.30895574 +1
C -5.13405878 +1 -4.88919573 +1 2.13525430 +1
C -11.41879594 +1 -4.57525558 +1 -5.26113255 +1
C -2.16851947 +1 -6.59124900 +1 -2.60893561 +1
C -0.59774724 +1 -0.34216794 +1 5.32830921 +1
C -3.95933625 +1 -0.33392424 +1 5.37435285 +1
C -2.25264012 +1 -3.26071003 +1 5.34528806 +1
C -2.27079332 +1 -1.29373092 +1 2.64299797 +1
C -8.49640242 +1 -4.87617123 +1 2.12108788 +1
C -5.12490642 +1 0.42411476 +1 -5.33577270 +1
C -2.14873517 +1 -4.66113511 +1 -5.32719312 +1
C -11.38862610 +1 -6.55960884 +1 -2.54423967 +1
N -4.17569515 +1 -2.41197170 +1 -1.69380541 +1
N -9.50058055 +1 -2.43261623 +1 -1.70152936 +1
N -6.84896177 +1 -6.96124758 +1 -1.71259268 +1
N -6.81138993 +1 -3.92645502 +1 -5.95802562 +1
N -13.98450653 +1 -8.02490588 +1 -5.63711011 +1
N 0.49696073 +1 -8.10589728 +1 -5.72113322 +1
N -6.84718287 +1 4.45447479 +1 -5.68718836 +1
N -6.85372276 +1 -3.94607392 +1 6.04690602 +1
N 4.99584085 +1 -2.45807262 +1 -1.73146178 +1
N -0.23920811 +1 -2.45485671 +1 -1.70623575 +1
N 2.46456127 +1 -7.02917785 +1 -1.73892363 +1
N 2.42768756 +1 -3.93973418 +1 -6.01871587 +1
N -4.82773493 +1 -8.06288211 +1 -5.68993529 +1
N -8.74129534 +1 -8.07841639 +1 -5.68525395 +1
N -6.82886516 +1 -0.92020104 +1 1.69668381 +1
N -6.83658831 +1 1.36807935 +1 -1.45027367 +1
N 0.37904788 +1 5.45818782 +1 -1.70328887 +1
N -4.93447369 +1 5.49527934 +1 -1.70923680 +1
N -2.21005792 +1 0.98726126 +1 -1.72356930 +1
N -2.20018537 +1 4.07608124 +1 -6.01812399 +1
N -9.44592457 +1 -0.16161653 +1 -5.64774468 +1
N -4.17679297 +1 -5.42067352 +1 1.72805921 +1
N -11.49888648 +1 -3.47453801 +1 -5.64315683 +1
N -2.18512037 +1 -6.58210594 +1 -1.44095958 +1
N 0.37042313 +1 0.21416596 +1 5.67106781 +1
N -4.90855070 +1 0.23718803 +1 5.74430783 +1
N -2.21873068 +1 -4.37559307 +1 5.69106989 +1
N -2.23851852 +1 -1.27032329 +1 1.47538310 +1
N -9.45994331 +1 -5.39523177 +1 1.71325841 +1
N -4.16996541 +1 -0.14530371 +1 -5.69376510 +1
N -2.15031209 +1 -3.55183704 +1 -5.69344672 +1
N -11.44929763 +1 -6.60659384 +1 -1.37873985 +1
Tv 9.22892888 +1 5.28045448 +1 -7.53957212 +1
Tv 9.24920670 +1 -5.43111343 +1 7.38474280 +1
Tv -0.16140398 +1 10.59548028 +1 7.47994610 +1