SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:34:26 2021
No. of days remaining = 363
Empirical Formula: K24 Mo8 Cl48 = 80 atoms
MERS=(1,2,1) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
K3MoCl6
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3133.35369 KCAL/MOL = -13109.95184 KJ/MOL
H.o.F. per unit cell = -391.66921 KCAL, for 8 unit cells, unit cell = K3 Mo1 Cl6
TOTAL ENERGY = -14684.95326 EV
ELECTRONIC ENERGY = -29609623.70792 EV
CORE-CORE REPULSION = 29594938.75466 EV
VOLUME OF UNIT CELL = 1079.803 CUBIC ANGSTROMS
DENSITY = 2.620 GRAMS/CC
A = 12.939 ANGSTROMS
B = 7.397 ANGSTROMS
C = 11.812 ANGSTROMS
ALPHA = 90.285 DEGREES
BETA = 107.219 DEGREES
GAMMA = 89.648 DEGREES
VOLUME OF CLUSTER = 2159.60667 ANGSTROMS**3 = 1300.545 CM**3/MOLE
GRADIENT NORM = 4.81883 = 0.53876 PER ATOM
(SZ) = 12.000000
(S**2) = 156.064710
NO. OF ALPHA ELECTRONS = 216
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 8.311209 EV
ALPHA SOMO LUMO (EV) = -8.311 0.221
BETA SOMO LUMO (EV) = -10.486 0.175
MOLECULAR WEIGHT = 3407.6232
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.04 GPa
Tv( 82) Pressure: 0.04 GPa
Tv( 83) Pressure: 0.04 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 23 MINUTES AND 32.407 SECONDS
COMPUTATION TIME = 23 MINUTES AND 23.177 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
K3MoCl6
K -0.03894401 +1 0.10184194 +1 -0.00965111 +1
Mo -1.05557614 +1 -2.58310248 +1 4.27657766 +1
Mo 5.57468437 +1 -5.91801869 +1 4.27666990 +1
Mo 0.11201720 +1 -9.33152628 +1 1.67346431 +1
K -3.50286569 +1 0.92096096 +1 -3.20968575 +1
K 1.34210354 +1 -6.86304328 +1 4.76254911 +1
K 1.25219165 +1 -7.67267006 +1 -2.08256813 +1
K -3.42016406 +1 1.73074615 +1 3.79811612 +1
K -1.45941406 +1 -5.69625912 +1 1.04563390 +1
K 3.30498191 +1 -2.63152188 +1 4.22924594 +1
K -6.20535744 +1 -3.66987477 +1 -2.01413391 +1
K -3.67851834 +1 -1.73226009 +1 0.72458074 +1
K 2.10260669 +1 -3.84877198 +1 0.40184502 +1
K -3.97948280 +1 -7.63531726 +1 -1.67558753 +1
K -4.37428985 +1 -2.92623215 +1 -5.68881189 +1
Cl -0.70284117 +1 -0.99615132 +1 -3.07499993 +1
Cl 0.56156149 +1 -4.01775927 +1 3.08862019 +1
Cl -1.56322117 +1 -5.77273264 +1 -2.23312741 +1
Cl -2.67279825 +1 -1.15879415 +1 5.47626116 +1
Cl 7.25147341 +1 -6.65349417 +1 2.59449386 +1
Cl 1.31350217 +1 -7.19654255 +1 1.26009998 +1
Cl 3.90408991 +1 -5.17700996 +1 5.95900495 +1
Cl -1.09302757 +1 -11.46462682 +1 2.08388168 +1
Cl 4.45957636 +1 -8.09088476 +1 4.36911146 +1
Cl -1.40484098 +1 -8.36715867 +1 3.32243957 +1
Cl 6.69424840 +1 -3.75067850 +1 4.17098667 +1
Cl 1.63076389 +1 -10.28596074 +1 0.01903031 +1
Cl -0.87321548 +1 -2.90755290 +1 -0.23129782 +1
Cl -2.86382141 +1 -3.76723405 +1 3.07230668 +1
Cl -1.39522735 +1 -3.85663228 +1 -5.06426067 +1
Cl 0.73882888 +1 -1.38227815 +1 5.48492049 +1
Cl -3.40297142 +1 -2.41887490 +1 -2.53375240 +1
Cl -0.81986186 +1 -4.49003898 +1 5.82443449 +1
Cl 1.13704352 +1 -4.35039285 +1 -2.74953772 +1
Cl -1.27714965 +1 -0.66237469 +1 2.74189738 +1
Cl 1.55899477 +1 -9.98286013 +1 3.54694507 +1
Cl 4.09118140 +1 -5.26583854 +1 2.44246204 +1
Cl -1.33345357 +1 -8.68624427 +1 -0.19953437 +1
Cl 7.04971421 +1 -6.57749161 +1 6.11880284 +1
Mo -1.13305446 +1 -3.38377625 +1 -2.64733432 +1
K 5.35671968 +1 2.69607813 +1 -4.34252193 +1
Mo 4.34810677 +1 0.02329286 +1 -0.04815680 +1
Mo 10.98520930 +1 -3.31623583 +1 -0.06109493 +1
Mo 5.50539051 +1 -6.73791737 +1 -2.64582987 +1
K 1.89602466 +1 3.52752540 +1 -7.55702628 +1
K 6.74390816 +1 -4.25941255 +1 0.43918178 +1
K 6.63552064 +1 -5.08117581 +1 -6.39877561 +1
K 1.95608835 +1 4.33155482 +1 -0.52857910 +1
K 3.94505730 +1 -3.09937209 +1 -3.25703635 +1
K 8.72298627 +1 -0.02612894 +1 -0.09200576 +1
K -0.81566611 +1 -1.07137588 +1 -6.34948395 +1
K 1.71678063 +1 0.87774449 +1 -3.59220289 +1
K 7.50253772 +1 -1.24138121 +1 -3.92999265 +1
K 1.41198910 +1 -5.02981276 +1 -6.00546047 +1
K 1.02964212 +1 -0.31939713 +1 -10.01570208 +1
Cl 4.68866400 +1 1.60280751 +1 -7.41926222 +1
Cl 5.98121025 +1 -1.40190751 +1 -1.22776658 +1
Cl 3.83468389 +1 -3.16835511 +1 -6.53004417 +1
Cl 2.71093787 +1 1.44075247 +1 1.13318143 +1
Cl 12.66516957 +1 -4.04876621 +1 -1.73969579 +1
Cl 6.71455457 +1 -4.60632603 +1 -3.05696641 +1
Cl 9.31034771 +1 -2.58133755 +1 1.62178818 +1
Cl 4.29340522 +1 -8.86676702 +1 -2.23780479 +1
Cl 9.86369620 +1 -5.48826092 +1 0.01595567 +1
Cl 4.01051684 +1 -5.76176094 +1 -0.98422417 +1
Cl 12.10063364 +1 -1.14467925 +1 -0.13531392 +1
Cl 7.00404262 +1 -7.70244688 +1 -4.31275920 +1
Cl 4.51355882 +1 -0.31510247 +1 -4.54661978 +1
Cl 2.53475248 +1 -1.15708582 +1 -1.24722089 +1
Cl 4.00741321 +1 -1.24339789 +1 -9.38647205 +1
Cl 6.14787980 +1 1.22106133 +1 1.15583193 +1
Cl 1.98905862 +1 0.18754337 +1 -6.84291946 +1
Cl 4.56848676 +1 -1.89817246 +1 1.48328059 +1
Cl 6.52606455 +1 -1.74611425 +1 -7.08868274 +1
Cl 4.13122911 +1 1.94659087 +1 -1.57890867 +1
Cl 6.95142601 +1 -7.38746361 +1 -0.77390867 +1
Cl 9.53368931 +1 -2.64861262 +1 -1.91955987 +1
Cl 4.04167328 +1 -6.09925762 +1 -4.50853002 +1
Cl 12.43059995 +1 -3.98738684 +1 1.79874690 +1
Mo 4.25828763 +1 -0.78084574 +1 -6.96617839 +1
Tv -7.86859976 +1 9.32028486 +1 -4.31610548 +1
Tv 10.78520406 +1 5.21077885 +1 -8.68278320 +1
Tv 5.54360021 +1 4.23918433 +1 9.52992748 +1