SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:38:25 2021
No. of days remaining = 364
Empirical Formula: C16 H16 O40 Rb16 = 88 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dirubidium oxalate hydrate (Rb2C2O4 H2O) (ICSD 240494)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3157.29619 KCAL/MOL = -13210.12725 KJ/MOL
H.o.F. per unit cell = -394.66202 KCAL, for 8 unit cells, unit cell = C2 H2 O5 Rb2
TOTAL ENERGY = -14135.64337 EV
ELECTRONIC ENERGY = -24627159.46564 EV
CORE-CORE REPULSION = 24613023.82226 EV
VOLUME OF UNIT CELL = 780.293 CUBIC ANGSTROMS
DENSITY = 2.358 GRAMS/CC
A = 12.424 ANGSTROMS
B = 6.738 ANGSTROMS
C = 9.953 ANGSTROMS
ALPHA = 91.113 DEGREES
BETA = 110.503 DEGREES
GAMMA = 89.208 DEGREES
VOLUME OF CLUSTER = 1560.58561 ANGSTROMS**3 = 939.806 CM**3/MOLE
GRADIENT NORM = 11.46834 = 1.22253 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 8.500899 EV
HOMO LUMO ENERGIES (EV) = -8.501 -4.793
MOLECULAR WEIGHT = 2215.7632
Pressure required to constrain translation vectors
Tv( 89) Pressure: -0.08 GPa
Tv( 90) Pressure: 0.08 GPa
Tv( 91) Pressure: 0.21 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 2 MINUTES AND 0.281 SECONDS
COMPUTATION TIME = 1 MINUTE AND 59.560 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dirubidium oxalate hydrate (Rb2C2O4 H2O) (ICSD 240494)
Rb 0.35919277 +1 -0.02201673 +1 -0.46169679 +1
Rb 5.01412088 +1 0.10561893 +1 -0.40210843 +1
Rb -0.21591418 +1 -4.77318450 +1 -1.49391289 +1
Rb -4.83254493 +1 -5.03724915 +1 -1.52224947 +1
Rb 4.33077368 +1 -4.30030842 +1 -1.43642242 +1
Rb 0.91986320 +1 0.42874686 +1 -4.99004564 +1
Rb -4.16985018 +1 -0.54117130 +1 -0.59015776 +1
Rb -0.73870383 +1 -5.41801158 +1 3.03324918 +1
C 2.66827274 +1 -2.17157262 +1 1.35385528 +1
C -7.51417094 +1 -3.20428351 +1 1.98387512 +1
C -2.61595588 +1 -2.75292664 +1 -3.35887999 +1
C -2.33846317 +1 -7.30207315 +1 0.06625261 +1
C -1.36339464 +1 -1.76597301 +1 -3.20716211 +1
C -3.56453799 +1 -7.46189933 +1 1.07219449 +1
C 1.42338100 +1 -3.16197206 +1 1.19958390 +1
C -6.27405757 +1 -3.02585484 +1 1.00114677 +1
O 3.78623101 +1 -2.62125337 +1 1.04550556 +1
O -8.55925483 +1 -3.64465778 +1 1.50206115 +1
O -3.73614897 +1 -2.23651167 +1 -3.30199737 +1
O -1.19466240 +1 -7.39350678 +1 0.54891700 +1
O -0.25346017 +1 -2.22304390 +1 -3.53403686 +1
O -4.68822538 +1 -7.63195616 +1 0.58894577 +1
O 0.29665891 +1 -2.65445239 +1 1.23498167 +1
O -5.14993433 +1 -3.26637365 +1 1.47716584 +1
O 2.44932839 +1 -1.03058254 +1 1.76884549 +1
O -7.31509520 +1 -2.90388733 +1 3.17006632 +1
O -2.36474436 +1 -3.95136585 +1 -3.52676009 +1
O -2.60648840 +1 -7.13529830 +1 -1.12689451 +1
O -1.57371144 +1 -0.62346381 +1 -2.79105370 +1
O -3.28922655 +1 -7.42011312 +1 2.28225488 +1
O 1.68062222 +1 -4.36262342 +1 1.05397236 +1
O -6.51506856 +1 -2.69522869 +1 -0.16156827 +1
O 6.27448379 +1 -2.13944115 +1 1.90555054 +1
O 1.32996543 +1 -3.76277186 +1 5.21118761 +1
O 2.17592173 +1 -1.82500336 +1 -2.48107937 +1
O -2.63161740 +1 -3.44226711 +1 0.56953847 +1
H 5.35150275 +1 -2.34768894 +1 1.61558070 +1
H 6.82809545 +1 -2.46441610 +1 1.18462004 +1
H 1.94868515 +1 -3.19968966 +1 5.69428307 +1
H 0.43654311 +1 -3.57537427 +1 5.56346181 +1
H 1.31497491 +1 -2.04800654 +1 -2.91260168 +1
H 2.84210314 +1 -1.92091929 +1 -3.16824615 +1
H -2.00084115 +1 -2.92328802 +1 1.08113773 +1
H -3.51736862 +1 -3.31883162 +1 0.97627398 +1
Rb 0.25608121 +1 3.88610965 +1 4.98136206 +1
Rb 4.91553921 +1 4.03321655 +1 4.98411325 +1
Rb -0.20881371 +1 -0.88599232 +1 3.94452380 +1
Rb -4.82210515 +1 -1.07899877 +1 3.92383947 +1
Rb 4.32543207 +1 -0.39104089 +1 4.06938154 +1
Rb 0.92976873 +1 4.40990093 +1 0.48897919 +1
Rb -4.28330198 +1 3.46582653 +1 4.90024645 +1
Rb -0.83501641 +1 -1.40866709 +1 8.46884712 +1
C 2.62368579 +1 1.83651726 +1 6.80697222 +1
C -7.55519389 +1 0.73570272 +1 7.38729485 +1
C -2.60955330 +1 1.15283050 +1 2.11080380 +1
C -2.36342578 +1 -3.39309059 +1 5.49502877 +1
C -1.38477906 +1 2.17009546 +1 2.27922998 +1
C -3.57906245 +1 -3.52854906 +1 6.52161130 +1
C 1.38126251 +1 0.83433317 +1 6.64991610 +1
C -6.33884335 +1 0.92425371 +1 6.38152266 +1
O 3.75061269 +1 1.37082285 +1 6.56259575 +1
O -8.60780443 +1 0.28594294 +1 6.93076026 +1
O -3.74770883 +1 1.61561191 +1 2.23793529 +1
O -1.21612925 +1 -3.36410231 +1 5.97568699 +1
O -0.25026044 +1 1.73027149 +1 2.02452010 +1
O -4.71427558 +1 -3.66241468 +1 6.05513366 +1
O 0.25321572 +1 1.30477594 +1 6.82359401 +1
O -5.20602797 +1 0.66700038 +1 6.83116334 +1
O 2.39038472 +1 2.99711427 +1 7.15451505 +1
O -7.32649496 +1 1.03841594 +1 8.56746443 +1
O -2.31549686 +1 -0.02028547 +1 1.85295137 +1
O -2.64331486 +1 -3.35262601 +1 4.29446778 +1
O -1.64322239 +1 3.32179901 +1 2.64186262 +1
O -3.28624543 +1 -3.50610724 +1 7.72807546 +1
O 1.65812310 +1 -0.33510918 +1 6.36196476 +1
O -6.59657097 +1 1.28765173 +1 5.23165131 +1
O 6.26978127 +1 1.82286333 +1 7.35079452 +1
O 1.35829062 +1 0.25793455 +1 10.69239008 +1
O 2.22613553 +1 2.14062589 +1 2.96596779 +1
O -2.65688861 +1 0.59957022 +1 5.99314956 +1
H 5.34811106 +1 1.60920527 +1 7.06427543 +1
H 6.82794554 +1 1.54441695 +1 6.61285925 +1
H 1.91032012 +1 0.87210356 +1 11.19979593 +1
H 0.44680093 +1 0.36631269 +1 11.02592281 +1
H 1.34935039 +1 1.92182954 +1 2.56973975 +1
H 2.86569009 +1 2.04467276 +1 2.25038715 +1
H -2.09827448 +1 1.16399385 +1 6.54412095 +1
H -3.56753674 +1 0.66451539 +1 6.35201126 +1
Tv 10.35621024 +1 5.66906661 +1 -3.86854100 +1
Tv -0.00407638 +1 7.87709106 +1 10.93441415 +1
Tv -8.05268677 +1 4.62963240 +1 -3.57654282 +1