SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:27:00 2021
No. of days remaining = 363
Empirical Formula: O32 Mn32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) oxide (MnO) (ICSD 657304)
H=-92.1 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2419.74047 KCAL/MOL = -10124.19414 KJ/MOL
H.o.F. per unit cell = -75.61689 KCAL, for 32 unit cells, unit cell = O1 Mn1
TOTAL ENERGY = -16901.83505 EV
ELECTRONIC ENERGY = -72715011.64244 EV
CORE-CORE REPULSION = 72698109.80739 EV
VOLUME OF UNIT CELL = 89.904 CUBIC ANGSTROMS
DENSITY = 5.241 GRAMS/CC
A = 4.443 ANGSTROMS
B = 4.481 ANGSTROMS
C = 4.516 ANGSTROMS
ALPHA = 90.030 DEGREES
BETA = 90.268 DEGREES
GAMMA = 89.905 DEGREES
VOLUME OF CLUSTER = 719.22827 ANGSTROMS**3 = 433.129 CM**3/MOLE
GRADIENT NORM = 4.69070 = 0.58634 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 6.992691 EV
HOMO LUMO ENERGIES (EV) = -6.993 -2.925
MOLECULAR WEIGHT = 2269.9968
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.00 GPa
Tv( 66) Pressure: 0.01 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 55 MINUTES AND 31.598 SECONDS
COMPUTATION TIME = 55 MINUTES AND 9.604 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) oxide (MnO) (ICSD 657304)
H=-92.1 hr=dean
Mn 0.00632161 +1 0.02312030 +1 -0.05297901 +1
Mn -3.16881204 +1 -0.02291515 +1 -0.08543449 +1
Mn -1.61181680 +1 0.94203813 +1 2.55370066 +1
Mn -1.53842988 +1 2.77319935 +1 -0.05047701 +1
O -3.58192189 +1 2.16954575 +1 1.54281412 +1
O -0.09999117 +1 1.72500881 +1 0.62573207 +1
O -1.93738929 +1 0.63937794 +1 -1.42412506 +1
O -1.99177026 +1 -1.11608405 +1 1.02147098 +1
Mn 3.23406238 +1 1.82455359 +1 -2.57383019 +1
Mn 0.07553337 +1 1.86077987 +1 -2.63399153 +1
Mn 1.61908646 +1 2.77630070 +1 0.01070280 +1
Mn 1.54898977 +1 4.65901006 +1 -2.54932621 +1
O 0.00412232 +1 4.33233616 +1 -1.39331809 +1
O 3.48858755 +1 3.11155941 +1 -1.43268270 +1
O 1.21562411 +1 2.67519020 +1 -4.33452535 +1
O 2.13220729 +1 0.57151066 +1 -1.47355665 +1
Mn 3.25748712 +1 -1.82497597 +1 2.58101651 +1
Mn 0.10837000 +1 -1.82982471 +1 2.62265084 +1
Mn 1.69282522 +1 -0.94681488 +1 5.17002098 +1
Mn 1.62874909 +1 0.92408030 +1 2.61642651 +1
O 0.14056820 +1 -0.60190105 +1 4.07405716 +1
O 3.34377911 +1 -0.52338433 +1 4.06303520 +1
O 2.05391760 +1 -1.23964899 +1 1.13038427 +1
O 1.65861216 +1 -2.69637775 +1 4.35965083 +1
Mn 6.37498740 +1 0.02996699 +1 0.07703194 +1
Mn 3.23016379 +1 0.00220200 +1 0.04243635 +1
Mn 4.79127255 +1 1.02630264 +1 2.58238277 +1
Mn 4.82042869 +1 2.75276147 +1 0.02935844 +1
O 3.65568870 +1 1.56383643 +1 1.06015978 +1
O 6.20228855 +1 1.42864069 +1 1.26782574 +1
O 5.28363752 +1 0.62316372 +1 -1.25441199 +1
O 4.77553292 +1 -0.92783522 +1 0.74646820 +1
Mn 0.01717265 +1 3.76397394 +1 2.64920629 +1
Mn -3.19530565 +1 3.74830698 +1 2.58516539 +1
Mn -1.61963495 +1 4.69456861 +1 5.22622629 +1
Mn -1.58956783 +1 6.50858870 +1 2.59143692 +1
O -3.57992485 +1 5.79682413 +1 4.01626662 +1
O -0.50590377 +1 5.89931789 +1 4.03477081 +1
O -1.96034795 +1 5.06772324 +1 1.33367726 +1
O -2.08921722 +1 3.14563707 +1 4.12225296 +1
Mn 3.20102234 +1 5.58489247 +1 0.08889872 +1
Mn -0.01311083 +1 5.57901086 +1 0.00464297 +1
Mn 1.66625272 +1 6.49410140 +1 2.62605214 +1
Mn 1.48234229 +1 8.27964585 +1 -0.02934518 +1
O -0.18352512 +1 7.18713239 +1 0.82792703 +1
O 3.54307013 +1 7.55870379 +1 1.66924799 +1
O 1.50299227 +1 6.87897662 +1 -1.36135779 +1
O 2.11931863 +1 5.01039330 +1 1.54853066 +1
Mn 3.17823258 +1 1.91668170 +1 5.21668017 +1
Mn 0.06361846 +1 1.88455753 +1 5.21013984 +1
Mn 1.64658915 +1 2.81928345 +1 7.78586397 +1
Mn 1.61272236 +1 4.63926015 +1 5.26851611 +1
O 0.13316081 +1 3.77416156 +1 7.08980023 +1
O 3.21083598 +1 3.74862366 +1 7.01011746 +1
O 1.67190346 +1 2.88309012 +1 4.51965408 +1
O 1.67297942 +1 1.11873830 +1 6.97279058 +1
Mn 6.33892038 +1 3.76595452 +1 2.63136784 +1
Mn 3.25778130 +1 3.77713037 +1 2.64713849 +1
Mn 4.77083960 +1 4.68245242 +1 5.19850942 +1
Mn 4.81170916 +1 6.53298984 +1 2.69357573 +1
O 3.73145396 +1 5.35172015 +1 3.71021483 +1
O 6.30406598 +1 5.13442434 +1 4.02496842 +1
O 5.18513218 +1 4.29692337 +1 1.13188898 +1
O 4.68077460 +1 2.80114655 +1 3.38001368 +1
Tv 6.29836844 +1 3.61901164 +1 -5.11698642 +1
Tv 6.33196067 +1 -3.64780640 +1 5.18824581 +1
Tv -0.04571465 +1 7.36600845 +1 5.22672316 +1