SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:27:36 2021
No. of days remaining = 365
Empirical Formula: O48 Ru24 = 72 atoms
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium(iv) dioxide (RuO2) (ICSD 84619)
h=-72.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2014.28511 KCAL/MOL = -8427.76892 KJ/MOL
H.o.F. per unit cell = -83.92855 KCAL, for 24 unit cells, unit cell = O2 Ru1
TOTAL ENERGY = -19542.02217 EV
ELECTRONIC ENERGY = -79063281.70410 EV
CORE-CORE REPULSION = 79043739.68193 EV
VOLUME OF UNIT CELL = 77.973 CUBIC ANGSTROMS
DENSITY = 5.668 GRAMS/CC
A = 3.515 ANGSTROMS
B = 4.709 ANGSTROMS
C = 4.711 ANGSTROMS
ALPHA = 91.173 DEGREES
BETA = 89.986 DEGREES
GAMMA = 89.978 DEGREES
VOLUME OF CLUSTER = 935.67602 ANGSTROMS**3 = 563.477 CM**3/MOLE
GRADIENT NORM = 4.49486 = 0.52972 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = -6.148810 EV
HOMO LUMO ENERGIES (EV) = 6.149 9.133
MOLECULAR WEIGHT = 3193.6512
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.02 GPa
Tv( 74) Pressure: -0.01 GPa
Tv( 75) Pressure: -0.02 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 18 MINUTES AND 19.914 SECONDS
COMPUTATION TIME = 17 MINUTES AND 59.118 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium(iv) dioxide (RuO2) (ICSD 84619)
h=-72.9 hr=crc
Ru -0.26850511 +1 0.21016973 +1 0.01548884 +1
Ru 1.90947615 +1 3.23450749 +1 0.14245257 +1
O 1.99857688 +1 1.28267058 +1 0.93719079 +1
O -0.31771026 +1 2.10993220 +1 0.93025956 +1
O -1.75553756 +1 1.47334105 +1 -0.77236425 +1
O -2.54657665 +1 -0.87307437 +1 -0.88918806 +1
Ru 1.27731872 +1 -2.94352416 +1 -0.09904503 +1
Ru 3.46126902 +1 0.07170503 +1 0.02258948 +1
O 3.50375021 +1 -1.88430529 +1 0.78072353 +1
O 1.22398998 +1 -1.05462939 +1 0.81579668 +1
O -0.20258115 +1 -1.68904139 +1 -0.89362862 +1
O -0.96023233 +1 -4.00447028 +1 -0.97120978 +1
Ru 2.82923557 +1 -6.10416413 +1 -0.22064341 +1
Ru 5.00677929 +1 -3.07839005 +1 -0.09926286 +1
O 5.05835345 +1 -5.04569763 +1 0.66335231 +1
O 2.72907196 +1 -4.22435864 +1 0.73275351 +1
O 1.37207568 +1 -4.81984952 +1 -1.03911879 +1
O 0.58842075 +1 -7.16707482 +1 -1.09382438 +1
Ru 2.67937646 +1 1.52307235 +1 3.45006741 +1
Ru 4.85567834 +1 4.54943453 +1 3.56345266 +1
O 4.95014949 +1 2.59856055 +1 4.36331037 +1
O 2.61991107 +1 3.42012539 +1 4.37268838 +1
O 1.18410788 +1 2.78004473 +1 2.66107271 +1
O 0.40737313 +1 0.44253129 +1 2.53246486 +1
Ru 4.22609402 +1 -1.62867423 +1 3.32762520 +1
Ru 6.40958767 +1 1.38499271 +1 3.44295913 +1
O 6.45385936 +1 -0.56990177 +1 4.20364610 +1
O 4.16810374 +1 0.25514823 +1 4.25285711 +1
O 2.74156662 +1 -0.37708994 +1 2.53465559 +1
O 1.99279244 +1 -2.68756602 +1 2.45185876 +1
Ru 5.77725509 +1 -4.79183722 +1 3.20742348 +1
Ru 7.95336412 +1 -1.76437400 +1 3.31780491 +1
O 8.00703616 +1 -3.72997557 +1 4.08585001 +1
O 5.68203020 +1 -2.90779670 +1 4.15899320 +1
O 4.32445202 +1 -3.50513317 +1 2.38067337 +1
O 3.54301288 +1 -5.85258571 +1 2.32948874 +1
Ru 2.68158983 +1 1.78288388 +1 -3.29187070 +1
Ru 4.87309040 +1 4.81274651 +1 -3.16416235 +1
O 4.94783947 +1 2.85648491 +1 -2.38536684 +1
O 2.63326616 +1 3.68176437 +1 -2.38745267 +1
O 1.19229060 +1 3.04394581 +1 -4.08837612 +1
O 0.41802502 +1 0.70675860 +1 -4.19476732 +1
Ru 4.22722343 +1 -1.36854712 +1 -3.41002478 +1
Ru 6.42281270 +1 1.65023321 +1 -3.28537108 +1
O 6.46048226 +1 -0.30645313 +1 -2.53275248 +1
O 4.17353400 +1 0.51995423 +1 -2.50036366 +1
O 2.74470236 +1 -0.11578716 +1 -4.21014504 +1
O 1.99507323 +1 -2.42781045 +1 -4.28819010 +1
Ru 5.77930755 +1 -4.53199967 +1 -3.52982737 +1
Ru 7.96976621 +1 -1.50051334 +1 -3.40026573 +1
O 8.02093490 +1 -3.46883633 +1 -2.64482571 +1
O 5.67894846 +1 -2.65040807 +1 -2.58510698 +1
O 4.32163505 +1 -3.24710228 +1 -4.35817566 +1
O 3.54014964 +1 -5.59450082 +1 -4.41665328 +1
Ru 5.62968244 +1 3.09597846 +1 0.14208958 +1
Ru 7.81870671 +1 6.12764641 +1 0.25680919 +1
O 7.89655654 +1 4.17034441 +1 1.03567482 +1
O 5.57221873 +1 4.99291254 +1 1.05147394 +1
O 4.12964527 +1 4.34944294 +1 -0.65087176 +1
O 3.37415003 +1 2.02336456 +1 -0.76880984 +1
Ru 7.17614175 +1 -0.05418215 +1 0.01616876 +1
Ru 9.37057879 +1 2.96408079 +1 0.13477532 +1
O 9.40895223 +1 1.00722975 +1 0.88531700 +1
O 7.12009723 +1 1.83139867 +1 0.93153337 +1
O 5.68731657 +1 1.19597364 +1 -0.77928335 +1
O 4.95084477 +1 -1.10977835 +1 -0.86044918 +1
Ru 8.72817615 +1 -3.21926872 +1 -0.10307084 +1
Ru 10.91627024 +1 -0.18657953 +1 0.01693114 +1
O 10.96643054 +1 -2.15355635 +1 0.77301695 +1
O 8.63384917 +1 -1.33289385 +1 0.83702624 +1
O 7.27134498 +1 -1.93409447 +1 -0.93484465 +1
O 6.49503831 +1 -4.27954976 +1 -0.99120708 +1
Tv 4.64123171 +1 -9.46267637 +1 -0.36101724 +1
Tv 5.90875207 +1 2.63295702 +1 6.84532872 +1
Tv 5.93355475 +1 3.15961600 +1 -6.60249037 +1