SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:37:19 2021
No. of days remaining = 365
Empirical Formula: C16 O48 Rb32 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium carbonate (Rb2CO3) (ICSD 414122)
h=-271.5 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4229.19188 KCAL/MOL = -17694.93881 KJ/MOL
H.o.F. per unit cell = -264.32449 KCAL, for 16 unit cells, unit cell = C1 O3 Rb2
TOTAL ENERGY = -16400.31171 EV
ELECTRONIC ENERGY = -24830568.91156 EV
CORE-CORE REPULSION = 24814168.59985 EV
VOLUME OF UNIT CELL = 707.965 CUBIC ANGSTROMS
DENSITY = 2.167 GRAMS/CC
A = 9.483 ANGSTROMS
B = 8.288 ANGSTROMS
C = 9.020 ANGSTROMS
ALPHA = 91.468 DEGREES
BETA = 92.542 DEGREES
GAMMA = 90.001 DEGREES
VOLUME OF CLUSTER = 2831.86164 ANGSTROMS**3 = 1705.386 CM**3/MOLE
GRADIENT NORM = 4.67054 = 0.47669 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.171209 EV
HOMO LUMO ENERGIES (EV) = -9.171 -3.813
MOLECULAR WEIGHT = 3695.1168
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.03 GPa
Tv( 98) Pressure: 0.10 GPa
Tv( 99) Pressure: 0.07 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 1 MINUTE AND 45.195 SECONDS
COMPUTATION TIME = 1 MINUTE AND 43.472 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium carbonate (Rb2CO3) (ICSD 414122)
h=-271.5 hr=dean
Rb -0.78762569 +1 -0.08642164 +1 2.36271605 +1
Rb -9.16764579 +1 -2.07958723 +1 0.40340991 +1
Rb -3.66087606 +1 -3.69021915 +1 4.58084392 +1
Rb -1.54755741 +1 -7.73197962 +1 1.64918109 +1
Rb -4.39449706 +1 -2.26117632 +1 0.11123016 +1
Rb -6.22204084 +1 0.69745699 +1 2.93589361 +1
Rb -0.77649629 +1 -0.92989203 +1 7.21046835 +1
Rb 1.18930409 +1 -4.54439852 +1 4.16691617 +1
C -3.29069900 +1 -5.19733902 +1 -1.09745464 +1
C -3.28083643 +1 2.19271481 +1 1.99169357 +1
C -6.64824264 +1 -3.15963651 +1 2.41651221 +1
C -1.52335454 +1 -3.88227328 +1 1.61732283 +1
O -2.36985937 +1 -5.22703302 +1 -0.02566477 +1
O -3.39251132 +1 1.08335947 +1 1.36262573 +1
O -7.75938687 +1 -3.70259333 +1 2.71808421 +1
O -1.75230432 +1 -2.78797148 +1 2.13913598 +1
O -3.31623460 +1 -4.22835405 +1 -1.87639831 +1
O -4.28233586 +1 2.97278180 +1 2.09663559 +1
O -6.62062978 +1 -1.98125799 +1 1.91367714 +1
O -0.96469364 +1 -4.87625382 +1 2.08284995 +1
O -5.55274184 +1 -3.81049094 +1 2.52740279 +1
O -1.90552035 +1 -3.89638426 +1 0.23529719 +1
O -3.96351789 +1 -6.23590912 +1 -1.11584629 +1
O -2.15164657 +1 2.50866830 +1 2.51869432 +1
Rb -1.30164111 +1 5.30510450 +1 -4.02581208 +1
Rb -9.21524372 +1 3.24586504 +1 -5.91133339 +1
Rb -3.93720341 +1 2.03815656 +1 -1.41443468 +1
Rb -1.86197408 +1 -1.99262974 +1 -3.91400646 +1
Rb -4.07525889 +1 2.21813441 +1 -6.19224674 +1
Rb -6.29298831 +1 5.93262899 +1 -3.44899279 +1
Rb -0.98262641 +1 4.60564379 +1 1.00141449 +1
Rb 1.16209816 +1 1.18842787 +1 -1.89796345 +1
C -4.38247957 +1 1.65672638 +1 -9.56053738 +1
C -3.80562026 +1 7.86824172 +1 -4.72361859 +1
C -6.67566376 +1 2.21871364 +1 -3.87300675 +1
C -1.49174815 +1 1.88214194 +1 -3.71642568 +1
O -3.21788362 +1 1.30756164 +1 -9.15993758 +1
O -3.61861099 +1 6.64557109 +1 -5.05602093 +1
O -7.87998950 +1 1.80598934 +1 -3.70528419 +1
O -1.31676767 +1 2.71758117 +1 -2.74285335 +1
O -4.60350705 +1 1.92851196 +1 -10.78453553 +1
O -4.32840264 +1 8.15080246 +1 -3.59544213 +1
O -6.42615163 +1 3.27954531 +1 -4.51979149 +1
O -1.79882232 +1 0.68107666 +1 -3.42760215 +1
O -5.71742674 +1 1.48282922 +1 -3.44175567 +1
O -1.33227422 +1 2.26689603 +1 -4.91687815 +1
O -5.32712054 +1 1.80189863 +1 -8.70790190 +1
O -3.55094405 +1 8.79478481 +1 -5.56751670 +1
Rb 5.59777338 +1 -4.73166650 +1 -1.54184382 +1
Rb -1.98717857 +1 -7.08887635 +1 -3.54866217 +1
Rb 3.19681436 +1 -8.61271481 +1 0.94903774 +1
Rb 5.08695092 +1 -11.96591790 +1 -2.02216511 +1
Rb 2.82807360 +1 -7.86839574 +1 -3.78468963 +1
Rb 0.94693137 +1 -4.49082815 +1 -0.83009326 +1
Rb 5.85394317 +1 -5.74572851 +1 3.38042484 +1
Rb 8.08183105 +1 -9.16228792 +1 0.52377282 +1
C 2.29904180 +1 -8.07634035 +1 -7.14105160 +1
C 2.70841237 +1 -1.84002934 +1 -1.99025266 +1
C 0.37927395 +1 -8.04762423 +1 -1.37070341 +1
C 5.61221751 +1 -8.09448113 +1 -1.56556325 +1
O 3.38250978 +1 -8.65029093 +1 -6.78622820 +1
O 3.18922852 +1 -3.01689349 +1 -2.10275462 +1
O -0.80548469 +1 -8.42017828 +1 -1.07337904 +1
O 5.49742197 +1 -7.49283323 +1 -0.44470096 +1
O 2.22185940 +1 -7.49101705 +1 -8.27559376 +1
O 2.01535749 +1 -1.53723208 +1 -0.94826152 +1
O 0.56061044 +1 -6.95421913 +1 -2.01298575 +1
O 5.94664008 +1 -9.32073253 +1 -1.61441525 +1
O 1.37289247 +1 -8.79992859 +1 -1.10795093 +1
O 5.46502183 +1 -7.42622053 +1 -2.65361460 +1
O 1.30984057 +1 -8.02248226 +1 -6.33351043 +1
O 2.87749265 +1 -0.97115393 +1 -2.90897442 +1
Rb 5.37602133 +1 0.53067172 +1 -7.72131443 +1
Rb -2.36579602 +1 -1.48405572 +1 -9.65116552 +1
Rb 2.86345797 +1 -3.05255356 +1 -5.24497199 +1
Rb 5.04195353 +1 -6.50233824 +1 -8.29984901 +1
Rb 2.49936429 +1 -2.40992856 +1 -9.93822386 +1
Rb 0.50943652 +1 0.98656218 +1 -6.82431775 +1
Rb 5.70275370 +1 -0.11215676 +1 -2.94442904 +1
Rb 7.94890079 +1 -3.66673253 +1 -5.69095817 +1
C 2.36561915 +1 -2.93880062 +1 -13.28165990 +1
C 2.68408374 +1 3.14502598 +1 -8.34441779 +1
C -0.46199716 +1 -2.54202178 +1 -6.93904346 +1
C 5.50718337 +1 -2.89591990 +1 -7.89516817 +1
O 3.51698259 +1 -3.22517313 +1 -12.80881879 +1
O 2.89506563 +1 1.89982191 +1 -8.56169582 +1
O -1.73553813 +1 -2.40744110 +1 -6.94227251 +1
O 5.21247347 +1 -2.45826615 +1 -6.73167669 +1
O 2.23964442 +1 -2.51427402 +1 -14.47571913 +1
O 2.13634163 +1 3.51131334 +1 -7.25061364 +1
O 0.23491544 +1 -2.14855408 +1 -7.93441993 +1
O 6.21064574 +1 -3.95943598 +1 -8.01222979 +1
O 0.09602413 +1 -3.10198061 +1 -5.93151528 +1
O 5.16680530 +1 -2.24286843 +1 -8.93472358 +1
O 1.33541153 +1 -3.00033262 +1 -12.51965633 +1
O 2.95127008 +1 4.01219015 +1 -9.24355158 +1
Tv 5.84586741 +1 5.68624706 +1 4.84027851 +1
Tv -0.08523766 +1 10.79427340 +1 -12.57842325 +1
Tv 13.69434330 +1 -9.16081294 +1 -7.34531333 +1