SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 15:30:04 2021
No. of days remaining = 364
Empirical Formula: C16 H24 N4 O36 Y4 = 84 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(Ammonium bis(mu-2-oxalato)-aqua-yttrium(ii)) (AYOXLH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2615.43755 KCAL/MOL = -10942.99070 KJ/MOL
H.o.F. per unit cell = -653.85939 KCAL, for 4 unit cells, unit cell = C4 H6 N1 O9 Y1
TOTAL ENERGY = -13853.94751 EV
ELECTRONIC ENERGY = -45798071.75785 EV
CORE-CORE REPULSION = 45784217.81034 EV
VOLUME OF UNIT CELL = 396.008 CUBIC ANGSTROMS
DENSITY = 2.524 GRAMS/CC
A = 8.449 ANGSTROMS
B = 7.893 ANGSTROMS
C = 5.942 ANGSTROMS
ALPHA = 90.936 DEGREES
BETA = 89.947 DEGREES
GAMMA = 91.900 DEGREES
VOLUME OF CLUSTER = 792.01600 ANGSTROMS**3 = 476.963 CM**3/MOLE
GRADIENT NORM = 24.68812 = 2.69369 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 9.308758 EV
HOMO LUMO ENERGIES (EV) = -9.309 0.597
MOLECULAR WEIGHT = 1203.9944
Pressure required to constrain translation vectors
Tv( 85) Pressure: -0.49 GPa
Tv( 86) Pressure: 0.18 GPa
Tv( 87) Pressure: -0.31 GPa
SCF CALCULATIONS = 294
WALL-CLOCK TIME = 1 HOUR 25 MINUTES AND 21.906 SECONDS
COMPUTATION TIME = 1 HOUR 23 MINUTES AND 32.571 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(Ammonium bis(mu-2-oxalato)-aqua-yttrium(ii)) (AYOXLH)
Y -0.15104767 +1 -0.28993250 +1 -0.49723225 +1
C 3.17736438 +1 0.02085346 +1 -0.10543372 +1
O -0.06786145 +1 2.15626304 +1 -0.05167390 +1
O 0.99178432 +1 3.99563149 +1 -0.70483514 +1
O 2.30783560 +1 0.90012054 +1 -0.08924029 +1
O 4.37549539 +1 0.23059618 +1 0.24226479 +1
O -1.01348010 +1 -1.43668849 +1 -2.08741073 +1
C 1.15331156 +1 2.07246698 +1 -2.12900744 +1
O 1.86491383 +1 2.70584036 +1 -2.92458404 +1
O 0.80021153 +1 0.86750072 +1 -2.26578296 +1
C 2.81173277 +1 -1.40940073 +1 -0.57196994 +1
O 3.68620342 +1 -2.28545869 +1 -0.58784490 +1
O 1.61171012 +1 -1.63006716 +1 -0.90106445 +1
Y 1.93327950 +1 5.17266498 +1 -2.44277491 +1
O 1.13901830 +1 -0.94656355 +1 1.51198726 +1
O -1.36328362 +1 -1.71762255 +1 0.87141427 +1
O -0.98191678 +1 0.65411566 +1 1.94964577 +1
O -2.17077534 +1 0.71516743 +1 -0.53633313 +1
C 0.64318472 +1 2.78904663 +1 -0.85002021 +1
C 0.46447410 +1 -1.50102978 +1 2.39646985 +1
C -1.97647204 +1 1.36879804 +1 1.78048070 +1
O 0.86754669 +1 -1.73122906 +1 3.57083930 +1
O -2.48026498 +1 2.07165193 +1 2.70358204 +1
C -0.97349407 +1 -1.96509593 +1 2.04795946 +1
O -1.64789347 +1 -2.53989485 +1 2.91625618 +1
C -2.65480428 +1 1.42730551 +1 0.38812167 +1
O -3.63065173 +1 2.17145731 +1 0.22399365 +1
O 2.83857625 +1 6.31106364 +1 -0.86612309 +1
N 4.80270931 +1 2.99062252 +1 0.03044548 +1
N -0.54655378 +1 5.03410964 +1 1.35878777 +1
H -1.94045703 +1 -1.75483478 +1 -2.13883057 +1
H -0.57975179 +1 -1.67504637 +1 -2.93589546 +1
H 2.41993615 +1 6.56980116 +1 -0.01837522 +1
H 3.77418032 +1 6.60461929 +1 -0.82645557 +1
H 5.80096997 +1 3.17643470 +1 0.20994246 +1
H 4.53705425 +1 3.44813911 +1 -0.84849008 +1
H 4.65114896 +1 1.98029172 +1 -0.03731896 +1
H 4.23030207 +1 3.36185734 +1 0.80314837 +1
H -0.33044250 +1 4.56011682 +1 2.24450774 +1
H 0.02913090 +1 4.63275493 +1 0.60107412 +1
H -1.54721752 +1 4.90897804 +1 1.15343363 +1
H -0.33582001 +1 6.03515821 +1 1.43851860 +1
Y -2.62530384 +1 -3.43920298 +1 -4.87979236 +1
C 0.72781345 +1 -3.13351557 +1 -4.48419447 +1
O -2.51897321 +1 -1.00228132 +1 -4.44028754 +1
O -1.44766933 +1 0.83154641 +1 -5.08698300 +1
O -0.12686097 +1 -2.24087647 +1 -4.47755313 +1
O 1.92589702 +1 -2.93840828 +1 -4.12481908 +1
O -3.52045741 +1 -4.53644286 +1 -6.49410052 +1
C -1.30049615 +1 -1.08716382 +1 -6.51749514 +1
O -0.59749994 +1 -0.45419624 +1 -7.32078248 +1
O -1.65960510 +1 -2.29067608 +1 -6.65094052 +1
C 0.34581511 +1 -4.55730377 +1 -4.95032860 +1
O 1.20818595 +1 -5.44379783 +1 -4.96684805 +1
O -0.85747056 +1 -4.76312615 +1 -5.28245815 +1
Y -0.51435676 +1 2.01311569 +1 -6.82663820 +1
O -1.32251937 +1 -4.10656439 +1 -2.87476354 +1
O -3.83740830 +1 -4.86338760 +1 -3.50268846 +1
O -3.43575633 +1 -2.50582161 +1 -2.47680888 +1
O -4.65149602 +1 -2.42608909 +1 -4.94164882 +1
C -1.80157671 +1 -0.37226119 +1 -5.23652977 +1
C -1.99611001 +1 -4.65771895 +1 -1.98821718 +1
C -4.43545089 +1 -1.79033227 +1 -2.62522619 +1
O -1.58700712 +1 -4.89178246 +1 -0.81578315 +1
O -4.92527952 +1 -1.09583006 +1 -1.69001722 +1
C -3.44176927 +1 -5.11207867 +1 -2.32838112 +1
O -4.11144487 +1 -5.67911045 +1 -1.45199099 +1
C -5.13319028 +1 -1.72474098 +1 -4.00917252 +1
O -6.11616311 +1 -0.98539394 +1 -4.15413424 +1
O 0.38724999 +1 3.13641778 +1 -5.24717855 +1
N 2.34993769 +1 -0.18456543 +1 -4.34973795 +1
N -2.99798330 +1 1.85655148 +1 -3.02364165 +1
H -4.44395169 +1 -4.86046618 +1 -6.53014340 +1
H -3.08714641 +1 -4.78812337 +1 -7.33673101 +1
H -0.03999455 +1 3.42627972 +1 -4.41246259 +1
H 1.31767483 +1 3.45688038 +1 -5.22077438 +1
H 3.35446138 +1 -0.03688168 +1 -4.17379493 +1
H 2.11126869 +1 0.24484170 +1 -5.25051949 +1
H 2.15083464 +1 -1.18727990 +1 -4.37058850 +1
H 1.78942104 +1 0.25092794 +1 -3.60178602 +1
H -2.78317000 +1 1.43004195 +1 -2.11357890 +1
H -2.43415227 +1 1.40357902 +1 -3.75819763 +1
H -4.00271998 +1 1.74049881 +1 -3.21492332 +1
H -2.76777945 +1 2.85585881 +1 -3.00472764 +1
Tv -6.41124875 +1 -2.08130891 +1 5.09460067 +1
Tv 4.20121196 +1 -6.27760259 +1 2.28841371 +1
Tv -4.95944536 +1 -6.27844585 +1 -8.78787737 +1