SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:41:12 2021
No. of days remaining = 365
Empirical Formula: O32 Rb16 Cr8 = 56 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium chromate (Rb2CrO4) (ICSD 280457)
h=-336.9 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2704.38672 KCAL/MOL = -11315.15404 KJ/MOL
H.o.F. per unit cell = -338.04834 KCAL, for 8 unit cells, unit cell = O4 Rb2 Cr1
TOTAL ENERGY = -11750.23126 EV
ELECTRONIC ENERGY = -14331677.99725 EV
CORE-CORE REPULSION = 14319927.76599 EV
VOLUME OF UNIT CELL = 716.883 CUBIC ANGSTROMS
DENSITY = 2.658 GRAMS/CC
A = 6.692 ANGSTROMS
B = 12.174 ANGSTROMS
C = 8.799 ANGSTROMS
ALPHA = 89.899 DEGREES
BETA = 89.818 DEGREES
GAMMA = 89.974 DEGREES
VOLUME OF CLUSTER = 1433.76632 ANGSTROMS**3 = 863.434 CM**3/MOLE
GRADIENT NORM = 3.49187 = 0.46662 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.491854 EV
HOMO LUMO ENERGIES (EV) = -9.492 -7.069
MOLECULAR WEIGHT = 2295.4336
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.02 GPa
Tv( 58) Pressure: 0.00 GPa
Tv( 59) Pressure: 0.04 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 3 MINUTES AND 44.316 SECONDS
COMPUTATION TIME = 3 MINUTES AND 40.574 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium chromate (Rb2CrO4) (ICSD 280457)
h=-336.9 hr=guess
Rb -0.40139285 +1 0.03227696 +1 0.28985437 +1
Rb 5.71816999 +1 -0.10479727 +1 0.15506431 +1
Rb 0.52535693 +1 0.11466424 +1 4.93759594 +1
Rb 2.60294294 +1 -6.30563103 +1 -1.07371141 +1
Rb 1.57366366 +1 4.53499857 +1 4.51491806 +1
Rb 5.69772996 +1 -3.49106913 +1 -2.96958138 +1
Rb 5.00988174 +1 -0.06900473 +1 4.77970955 +1
Rb 2.68041060 +1 -2.98662949 +1 2.09254587 +1
Cr 2.72060130 +1 1.78440945 +1 1.83989825 +1
Cr 1.93268719 +1 -2.34861017 +1 -1.99258274 +1
Cr -2.57973574 +1 -1.59667974 +1 3.28390842 +1
Cr 6.38713131 +1 -3.95690677 +1 0.99691591 +1
O 3.91139517 +1 2.63276972 +1 2.57405654 +1
O 3.25136327 +1 -1.51094049 +1 -1.44916044 +1
O -3.60567842 +1 -2.49513233 +1 2.38882949 +1
O 4.98953799 +1 -4.51113648 +1 0.35565400 +1
O 1.20736623 +1 2.30262082 +1 2.19145132 +1
O 2.35530840 +1 -3.45745469 +1 -3.12436752 +1
O -1.01330397 +1 -1.95175081 +1 2.92083111 +1
O 6.07033372 +1 -2.76855340 +1 2.09869058 +1
O 2.83913868 +1 0.19829479 +1 2.21550373 +1
O 0.97824697 +1 -1.24779613 +1 -2.78085068 +1
O -2.81722437 +1 -1.85587418 +1 4.88435400 +1
O 7.30163452 +1 -3.26688303 +1 -0.17974280 +1
O -2.81994679 +1 -0.00344505 +1 2.96702584 +1
O 7.23811648 +1 -5.12525698 +1 1.75965136 +1
O 2.93811536 +1 1.90980536 +1 0.20626161 +1
O 1.09712798 +1 -3.05090389 +1 -0.80377696 +1
Rb -0.47572877 +1 4.63674016 +1 -4.62563271 +1
Rb 5.70544992 +1 4.51045847 +1 -4.80029384 +1
Rb 0.43445734 +1 4.71780666 +1 0.02598062 +1
Rb 2.60508366 +1 -1.70231273 +1 -6.00245242 +1
Rb 1.52933630 +1 9.14310041 +1 -0.42837802 +1
Rb 5.62610170 +1 1.20512654 +1 -7.95244170 +1
Rb 4.93835665 +1 4.57942518 +1 -0.16397818 +1
Rb 2.58416454 +1 1.72163373 +1 -2.85603121 +1
Cr 2.65399760 +1 6.31338084 +1 -2.99928440 +1
Cr 1.89489913 +1 2.16821189 +1 -6.84314634 +1
Cr -2.63981456 +1 2.94364497 +1 -1.53176519 +1
Cr 6.33466213 +1 0.55417460 +1 -3.83679439 +1
O 3.70874188 +1 7.22021114 +1 -2.14800658 +1
O 3.26407244 +1 2.73525827 +1 -6.14514851 +1
O -3.80397567 +1 2.07502674 +1 -2.27561042 +1
O 4.92950545 +1 -0.17334663 +1 -4.32499491 +1
O 1.09730222 +1 6.66739501 +1 -2.60091961 +1
O 2.25148313 +1 0.98774854 +1 -7.93518427 +1
O -1.11514464 +1 2.45142040 +1 -1.90507423 +1
O 5.94934168 +1 1.71113880 +1 -2.70567742 +1
O 2.90973055 +1 4.72063510 +1 -2.68453502 +1
O 1.03791449 +1 3.32714570 +1 -7.59900766 +1
O -2.82935456 +1 2.81290889 +1 0.09719848 +1
O 7.14280476 +1 1.25523327 +1 -5.04542306 +1
O -2.79189411 +1 4.53054535 +1 -1.90727280 +1
O 7.25998542 +1 -0.54268912 +1 -3.05685660 +1
O 2.84594453 +1 6.56295107 +1 -4.60745314 +1
O 0.97721289 +1 1.44228793 +1 -5.68139848 +1
Tv -0.08172279 +1 9.13354166 +1 -9.78312040 +1
Tv -8.25593824 +1 6.50908184 +1 6.13832752 +1
Tv -6.47720142 +1 -4.36160490 +1 -4.05603835 +1