SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:08:42 2021
No. of days remaining = 364
Empirical Formula: Sn64 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin (cubic) (Sn) (ICSD 76040)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -432.69455 KCAL/MOL = -1810.39399 KJ/MOL
H.o.F. per unit cell = -6.76085 KCAL, for 64 unit cells, unit cell = Sn1
TOTAL ENERGY = -5787.12246 EV
ELECTRONIC ENERGY = -18386486.21078 EV
CORE-CORE REPULSION = 18380699.08832 EV
VOLUME OF UNIT CELL = 145.979 CUBIC ANGSTROMS
DENSITY = 10.801 GRAMS/CC
A = 5.865 ANGSTROMS
B = 4.810 ANGSTROMS
C = 5.442 ANGSTROMS
ALPHA = 95.099 DEGREES
BETA = 78.833 DEGREES
GAMMA = 77.991 DEGREES
VOLUME OF CLUSTER = 1167.83451 ANGSTROMS**3 = 703.286 CM**3/MOLE
GRADIENT NORM = 4.77036 = 0.59630 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 1.397005 EV
HOMO LUMO ENERGIES (EV) = -1.397 2.128
MOLECULAR WEIGHT = 7596.1600
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.01 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: 0.00 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 2 MINUTES AND 19.144 SECONDS
COMPUTATION TIME = 2 MINUTES AND 16.660 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin (cubic) (Sn) (ICSD 76040)
h=0 hr=element
Sn -1.54516723 +1 0.05897378 +1 -0.08321919 +1
Sn 2.15694175 +1 0.10407114 +1 0.70233260 +1
Sn 4.07308020 +1 -1.59354118 +1 0.17239124 +1
Sn -0.38287872 +1 1.70421176 +1 1.55053257 +1
Sn 3.56694622 +1 1.27345177 +1 2.62553730 +1
Sn -1.74991855 +1 -2.20618724 +1 -1.63598709 +1
Sn 1.98383216 +1 0.88865655 +1 -1.88886645 +1
Sn -0.17417172 +1 -1.08140952 +1 1.80065935 +1
Sn -6.59998101 +1 1.98942081 +1 -4.19227986 +1
Sn -2.27263994 +1 1.90322648 +1 -3.66998640 +1
Sn -0.46050769 +1 -0.01064414 +1 -2.54844681 +1
Sn -4.39333363 +1 3.58434400 +1 -2.99238383 +1
Sn -0.34006117 +1 2.19347564 +1 -1.26915077 +1
Sn -3.88396819 +1 0.89798110 +1 -5.59589383 +1
Sn -0.09274785 +1 3.15408286 +1 -4.12463522 +1
Sn -4.71845872 +1 0.92376072 +1 -2.99162099 +1
Sn -3.12882222 +1 1.36580225 +1 4.00362109 +1
Sn -0.50111992 +1 1.66738881 +1 4.28262053 +1
Sn 1.38398196 +1 0.31161513 +1 3.27768803 +1
Sn -4.44910329 +1 3.19686640 +1 2.51570673 +1
Sn 0.06792402 +1 4.07006360 +1 5.30825305 +1
Sn -4.36791458 +1 0.74402384 +1 1.08936025 +1
Sn -1.84166218 +1 3.51539619 +1 3.17230764 +1
Sn -4.43733242 +1 1.92534059 +1 6.43837240 +1
Sn -7.75489666 +1 3.44198567 +1 -0.46463064 +1
Sn -4.76315829 +1 3.39224186 +1 -0.04448335 +1
Sn -3.15266430 +1 1.67969959 +1 -1.06723314 +1
Sn -7.79612927 +1 6.44443207 +1 -0.42598746 +1
Sn -3.02067923 +1 4.91533577 +1 1.36529698 +1
Sn -6.16321942 +1 4.90304771 +1 -1.67376624 +1
Sn -3.58338055 +1 5.53339324 +1 -1.14806820 +1
Sn -9.01649958 +1 3.61338045 +1 1.72528028 +1
Sn -3.76697018 +1 -3.44805708 +1 0.04302386 +1
Sn -0.63559031 +1 -3.41601445 +1 0.52522302 +1
Sn -0.64707133 +1 -6.30056422 +1 0.51061302 +1
Sn -5.29745793 +1 -1.68303018 +1 1.14620755 +1
Sn -2.31293068 +1 -4.84986793 +1 1.70628056 +1
Sn -5.65470671 +1 -4.77859775 +1 -1.20879958 +1
Sn 0.54888302 +1 -3.48789396 +1 -1.80456096 +1
Sn -4.93611949 +1 -5.52240486 +1 1.22394334 +1
Sn -7.86353626 +1 -1.75289463 +1 -4.21659247 +1
Sn -5.27229796 +1 -1.39372172 +1 -3.88986067 +1
Sn -3.96596992 +1 -3.21546544 +1 -2.49046896 +1
Sn -9.72556935 +1 -0.40447012 +1 -3.15994410 +1
Sn -4.10604987 +1 -0.80759745 +1 -1.02973770 +1
Sn -8.51783613 +1 -4.01132979 +1 -5.33949862 +1
Sn -4.02958138 +1 -1.70473720 +1 -6.47025104 +1
Sn -6.46038385 +1 -3.67247932 +1 -3.21814408 +1
Sn -6.13627390 +1 -1.83395070 +1 3.73025843 +1
Sn -1.59387826 +1 -2.56795088 +1 3.35998663 +1
Sn -4.07439691 +1 -3.54739211 +1 3.02739139 +1
Sn -7.94236443 +1 -0.03469150 +1 2.49423118 +1
Sn -4.61797743 +1 -0.68461785 +1 5.63283676 +1
Sn -8.06853423 +1 -2.26371495 +1 1.23921471 +1
Sn -3.61332517 +1 -0.94077097 +1 3.09721560 +1
Sn -8.33677709 +1 -3.02094487 +1 4.11580189 +1
Sn -10.55176027 +1 0.13292406 +1 -0.73871010 +1
Sn -6.88840039 +1 -0.00159786 +1 0.04384547 +1
Sn -7.91692098 +1 -1.96903873 +1 -1.53910256 +1
Sn -12.50594868 +1 1.69730559 +1 -0.19080517 +1
Sn -6.73521854 +1 2.22883750 +1 1.72965033 +1
Sn -11.97967322 +1 -1.19711869 +1 -2.61980412 +1
Sn -8.21884007 +1 1.25556951 +1 -1.85406641 +1
Sn -10.44624273 +1 -0.81646806 +1 1.76938330 +1
Tv -7.71712178 +1 4.41378372 +1 -7.65379798 +1
Tv -6.24195191 +1 4.46428739 +1 5.80036561 +1
Tv -6.36368761 +1 -8.64404081 +1 -1.79930461 +1