SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:36:39 2021
No. of days remaining = 365
Empirical Formula: K64 S32 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium sulfide (K2S) (ICSD 1004186)
h=-91.0 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3769.96379 KCAL/MOL = -15773.52851 KJ/MOL
H.o.F. per unit cell = -117.81137 KCAL, for 32 unit cells, unit cell = K2 S1
TOTAL ENERGY = -6200.03331 EV
ELECTRONIC ENERGY = -7078561.51739 EV
CORE-CORE REPULSION = 7072361.48408 EV
VOLUME OF UNIT CELL = 384.790 CUBIC ANGSTROMS
DENSITY = 1.903 GRAMS/CC
A = 7.273 ANGSTROMS
B = 7.275 ANGSTROMS
C = 7.273 ANGSTROMS
ALPHA = 89.986 DEGREES
BETA = 89.995 DEGREES
GAMMA = 89.988 DEGREES
VOLUME OF CLUSTER = 3078.31888 ANGSTROMS**3 = 1853.806 CM**3/MOLE
GRADIENT NORM = 3.91618 = 0.39969 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.944294 EV
HOMO LUMO ENERGIES (EV) = -9.944 -0.959
MOLECULAR WEIGHT = 3528.2112
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.03 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 2 MINUTES AND 45.531 SECONDS
COMPUTATION TIME = 2 MINUTES AND 42.961 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium sulfide (K2S) (ICSD 1004186)
h=-91.0 hr=dean
K 0.07375770 +1 0.00353934 +1 0.00258599 +1
K -6.22753891 +1 0.00679106 +1 0.00368050 +1
K -4.12726701 +1 -2.96264069 +1 0.00417590 +1
K -2.02329431 +1 2.97527867 +1 0.00253198 +1
K -4.12291338 +1 1.49109700 +1 -2.56923614 +1
K -2.02766374 +1 -1.47828411 +1 2.57574120 +1
K -4.12715415 +1 1.49132412 +1 2.57516172 +1
K -2.02455009 +1 -1.47970520 +1 -2.56746815 +1
S -3.07453623 +1 0.00569190 +1 0.00318406 +1
S 1.12623070 +1 2.96955497 +1 0.00239614 +1
S 1.12187841 +1 -1.47906660 +1 2.57248709 +1
S 1.12217816 +1 -1.48022710 +1 -2.56616685 +1
K 4.27385732 +1 2.96867652 +1 5.14231835 +1
K -2.02634879 +1 2.97312809 +1 5.14523310 +1
K 0.07115835 +1 0.00297902 +1 5.14529351 +1
K 2.17548289 +1 5.94029981 +1 5.14268403 +1
K 0.07573838 +1 4.45728601 +1 2.57188504 +1
K 2.17133908 +1 1.48581277 +1 7.71598946 +1
K 0.07305014 +1 4.45635441 +1 7.71471284 +1
K 2.17534091 +1 1.48568581 +1 2.57297307 +1
S 1.12454904 +1 2.97009471 +1 5.14201121 +1
S 5.32648220 +1 5.93585965 +1 5.14319325 +1
S 5.32196956 +1 1.48698918 +1 7.71374246 +1
S 5.32167384 +1 1.48422022 +1 2.57308571 +1
K 4.27562362 +1 2.96795391 +1 -5.13726040 +1
K -2.02266186 +1 2.97232681 +1 -5.13875548 +1
K 0.07421475 +1 0.00085212 +1 -5.13858252 +1
K 2.17771825 +1 5.93866908 +1 -5.13797962 +1
K 0.07797179 +1 4.45424360 +1 -7.70965790 +1
K 2.17605587 +1 1.48496217 +1 -2.56737982 +1
K 0.07675755 +1 4.45643402 +1 -2.56786919 +1
K 2.17651275 +1 1.48379376 +1 -7.70595884 +1
S 1.12600172 +1 2.96908459 +1 -5.13624626 +1
S 5.32965393 +1 5.93514096 +1 -5.13969137 +1
S 5.32239727 +1 1.48319190 +1 -2.56750100 +1
S 5.32511018 +1 1.48517478 +1 -7.70768551 +1
K 8.47510315 +1 5.93317926 +1 0.00229199 +1
K 2.17697296 +1 5.93836049 +1 0.00208423 +1
K 4.27470698 +1 2.96625545 +1 0.00149881 +1
K 6.37756168 +1 8.90251361 +1 0.00224914 +1
K 4.27757304 +1 7.42051003 +1 -2.56835895 +1
K 6.37524591 +1 4.44957658 +1 2.57345408 +1
K 4.27633793 +1 7.42094180 +1 2.57194650 +1
K 6.37617316 +1 4.44865933 +1 -2.56849808 +1
S 5.32578745 +1 5.93278021 +1 0.00217352 +1
S 9.52898931 +1 8.90263503 +1 0.00146120 +1
S 9.52281096 +1 4.44974466 +1 2.57313067 +1
S 9.52397260 +1 4.44967050 +1 -2.57134957 +1
K 4.26754271 +1 -5.93179040 +1 0.00263580 +1
K -2.03256641 +1 -5.93204478 +1 0.00457510 +1
K 0.06520619 +1 -8.89920165 +1 0.00515788 +1
K 2.17209023 +1 -2.96388420 +1 0.00343835 +1
K 0.06945102 +1 -4.44819319 +1 -2.56818097 +1
K 2.16574986 +1 -7.41509587 +1 2.57611359 +1
K 0.06842996 +1 -4.44670533 +1 2.57612758 +1
K 2.16867373 +1 -7.41600672 +1 -2.56584129 +1
S 1.11774388 +1 -5.92897811 +1 0.00332122 +1
S 5.31875198 +1 -2.96555156 +1 0.00249931 +1
S 5.31733235 +1 -7.41657593 +1 2.57316653 +1
S 5.31777039 +1 -7.41947411 +1 -2.56619530 +1
K 8.46700916 +1 -2.96702972 +1 5.14279172 +1
K 2.16787153 +1 -2.96496561 +1 5.14539180 +1
K 4.26537807 +1 -5.93360408 +1 5.14695339 +1
K 6.37070991 +1 0.00118947 +1 5.14329914 +1
K 4.27034398 +1 -1.48187914 +1 2.57175374 +1
K 6.36498932 +1 -4.44987468 +1 7.71683720 +1
K 4.26765109 +1 -1.48197320 +1 7.71585501 +1
K 6.36886260 +1 -4.44932586 +1 2.57287726 +1
S 5.31725805 +1 -2.96425356 +1 5.14295447 +1
S 9.51848819 +1 0.00018839 +1 5.14346826 +1
S 9.51670374 +1 -4.45025812 +1 7.71373491 +1
S 9.51679185 +1 -4.45374599 +1 2.57384362 +1
K 8.46878739 +1 -2.96800964 +1 -5.13702926 +1
K 2.17042525 +1 -2.96674492 +1 -5.13617580 +1
K 4.26726679 +1 -5.93453091 +1 -5.13811827 +1
K 6.37304148 +1 -0.00102505 +1 -5.13793264 +1
K 4.27099124 +1 -1.48286208 +1 -7.70713326 +1
K 6.36980308 +1 -4.45072749 +1 -2.56733565 +1
K 4.27106831 +1 -1.48309977 +1 -2.56802255 +1
K 6.36965779 +1 -4.45347074 +1 -7.70656581 +1
S 5.31918416 +1 -2.96662809 +1 -5.13654307 +1
S 9.52139967 +1 -0.00027791 +1 -5.13966686 +1
S 9.51772473 +1 -4.45440394 +1 -2.56712637 +1
S 9.52009160 +1 -4.45218207 +1 -7.70780852 +1
K 12.66805880 +1 -0.00318743 +1 0.00267018 +1
K 6.37181171 +1 -0.00044020 +1 0.00269507 +1
K 8.46780370 +1 -2.96906987 +1 0.00217189 +1
K 10.57181813 +1 2.96449035 +1 0.00213935 +1
K 8.47131725 +1 1.48243652 +1 -2.56860166 +1
K 10.56852871 +1 -1.48602328 +1 2.57248954 +1
K 8.47050669 +1 1.48224601 +1 2.57223459 +1
K 10.56968403 +1 -1.48653691 +1 -2.56743840 +1
S 9.51815707 +1 -0.00206943 +1 0.00272453 +1
S 13.72079758 +1 2.96552358 +1 0.00013250 +1
S 13.71742795 +1 -1.48902919 +1 2.57393838 +1
S 13.71961874 +1 -1.48779705 +1 -2.56765742 +1
Tv 8.40157890 +1 5.93498166 +1 10.28333582 +1
Tv 8.40707206 +1 5.93195079 +1 -10.28781189 +1
Tv 8.39195655 +1 -11.88068582 +1 0.00254414 +1