SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 04:20:44 2021
No. of days remaining = 363
Empirical Formula: C72 = 72 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lonsdaleite (C)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 287.84734 KCAL/MOL = 1204.35325 KJ/MOL
H.o.F. per unit cell = 3.99788 KCAL, for 72 unit cells, unit cell = C1
TOTAL ENERGY = -8845.20095 EV
ELECTRONIC ENERGY = -64701099.20883 EV
CORE-CORE REPULSION = 64692254.00788 EV
VOLUME OF UNIT CELL = 22.841 CUBIC ANGSTROMS
DENSITY = 3.493 GRAMS/CC
A = 4.155 ANGSTROMS
B = 2.519 ANGSTROMS
C = 2.519 ANGSTROMS
ALPHA = 60.012 DEGREES
BETA = 89.974 DEGREES
GAMMA = 89.996 DEGREES
VOLUME OF CLUSTER = 411.13966 ANGSTROMS**3 = 247.594 CM**3/MOLE
GRADIENT NORM = 4.78182 = 0.56354 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.851580 EV
HOMO LUMO ENERGIES (EV) = -9.852 -0.108
MOLECULAR WEIGHT = 864.7920
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.08 GPa
Tv( 74) Pressure: 0.01 GPa
Tv( 75) Pressure: 0.03 GPa
SCF CALCULATIONS = 5
WALL-CLOCK TIME = 1 MINUTE AND 3.007 SECONDS
COMPUTATION TIME = 1 MINUTE AND 2.591 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lonsdaleite (C)
C -0.00636801 +1 0.04221154 +1 -0.00611488 +1
C 1.54473774 +1 0.04228626 +1 -0.00606862 +1
C 2.07068520 +1 1.49677739 +1 -0.00862699 +1
C -0.53318250 +1 1.49677453 +1 -0.00918107 +1
C 4.14870646 +1 0.04218883 +1 -0.00575288 +1
C 5.69971776 +1 0.04218893 +1 -0.00571080 +1
C 6.22564986 +1 1.49677030 +1 -0.00833488 +1
C 3.62176601 +1 1.49668778 +1 -0.00876810 +1
C -0.00647306 +1 -2.13699437 +1 1.25784674 +1
C 1.54462199 +1 -2.13707283 +1 1.25789073 +1
C 2.07058506 +1 -0.68256175 +1 1.25541331 +1
C -0.53330888 +1 -0.68257948 +1 1.25489031 +1
C 4.14850588 +1 -2.13708511 +1 1.25836170 +1
C 5.69962553 +1 -2.13722023 +1 1.25841783 +1
C 6.22551898 +1 -0.68260932 +1 1.25594791 +1
C 3.62173563 +1 -0.68269334 +1 1.25531940 +1
C -0.00662097 +1 -4.31627373 +1 2.52188905 +1
C 1.54435722 +1 -4.31635187 +1 2.52199062 +1
C 2.07032698 +1 -2.86180792 +1 2.51943804 +1
C -0.53349178 +1 -2.86179398 +1 2.51882027 +1
C 4.14837704 +1 -4.31627470 +1 2.52235927 +1
C 5.69948266 +1 -4.31641647 +1 2.52253626 +1
C 6.22535569 +1 -2.86186172 +1 2.51987180 +1
C 3.62151968 +1 -2.86185484 +1 2.51928670 +1
C -0.00540013 +1 -2.14166955 +1 -1.26203779 +1
C 1.54559947 +1 -2.14169491 +1 -1.26202856 +1
C 2.07187347 +1 -0.68713470 +1 -1.26461851 +1
C -0.53203778 +1 -0.68725683 +1 -1.26503046 +1
C 4.14964647 +1 -2.14184605 +1 -1.26152677 +1
C 5.70065203 +1 -2.14182441 +1 -1.26149032 +1
C 6.22684182 +1 -0.68731197 +1 -1.26415779 +1
C 3.62296309 +1 -0.68716212 +1 -1.26470182 +1
C -0.00549825 +1 -4.32100224 +1 0.00196163 +1
C 1.54545826 +1 -4.32114319 +1 0.00204427 +1
C 2.07174055 +1 -2.86648781 +1 -0.00054558 +1
C -0.53210342 +1 -2.86645870 +1 -0.00102928 +1
C 4.14954649 +1 -4.32114681 +1 0.00247517 +1
C 5.70053766 +1 -4.32115905 +1 0.00253772 +1
C 6.22670470 +1 -2.86664128 +1 0.00001545 +1
C 3.62285136 +1 -2.86653046 +1 -0.00060817 +1
C -0.00566980 +1 -6.50031068 +1 1.26611183 +1
C 1.54525543 +1 -6.50042344 +1 1.26613192 +1
C 2.07157075 +1 -5.04578244 +1 1.26347159 +1
C -0.53239851 +1 -5.04580696 +1 1.26307073 +1
C 4.14935586 +1 -6.50047603 +1 1.26660629 +1
C 5.70034814 +1 -6.50048240 +1 1.26656402 +1
C 6.22657606 +1 -5.04595054 +1 1.26399940 +1
C 3.62261061 +1 -5.04581596 +1 1.26337881 +1
C -0.00430919 +1 -4.32558832 +1 -2.51766725 +1
C 1.54665991 +1 -4.32566567 +1 -2.51760794 +1
C 2.07271203 +1 -2.87114647 +1 -2.52039739 +1
C -0.53134908 +1 -2.87116607 +1 -2.52080060 +1
C 4.15072823 +1 -4.32581179 +1 -2.51726020 +1
C 5.70160145 +1 -4.32585608 +1 -2.51728060 +1
C 6.22762564 +1 -2.87116564 +1 -2.51989832 +1
C 3.62366778 +1 -2.87125871 +1 -2.52034135 +1
C -0.00449142 +1 -6.50495148 +1 -1.25364623 +1
C 1.54642968 +1 -6.50507243 +1 -1.25372479 +1
C 2.07258436 +1 -5.05036487 +1 -1.25630352 +1
C -0.53138437 +1 -5.05048962 +1 -1.25670722 +1
C 4.15050512 +1 -6.50499190 +1 -1.25305999 +1
C 5.70146322 +1 -6.50527303 +1 -1.25307884 +1
C 6.22756569 +1 -5.05057247 +1 -1.25573874 +1
C 3.62368590 +1 -5.05070441 +1 -1.25626951 +1
C -0.00468024 +1 -8.68421140 +1 0.01039635 +1
C 1.54619666 +1 -8.68443682 +1 0.01043485 +1
C 2.07240110 +1 -7.22971906 +1 0.00783194 +1
C -0.53165411 +1 -7.22978663 +1 0.00734576 +1
C 4.15034723 +1 -8.68422128 +1 0.01080563 +1
C 5.70129363 +1 -8.68438791 +1 0.01097307 +1
C 6.22727995 +1 -7.22984063 +1 0.00827423 +1
C 3.62336563 +1 -7.22992785 +1 0.00773978 +1
Tv 8.30990490 +1 -0.00056432 +1 0.00100117 +1
Tv -0.00032076 +1 -6.53803860 +1 3.79215990 +1
Tv 0.00342867 +1 -6.55187082 +1 -3.76720202 +1