SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:33:11 2021
No. of days remaining = 364
Empirical Formula: C20 H36 As12 S12 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -138.23146 KCAL/MOL = -578.36044 KJ/MOL
H.o.F. per unit cell = -34.55787 KCAL, for 4 unit cells, unit cell = C5 H9 As3 S3
TOTAL ENERGY = -6613.44104 EV
ELECTRONIC ENERGY = -20699324.77110 EV
CORE-CORE REPULSION = 20692711.33006 EV
VOLUME OF UNIT CELL = 1064.569 CUBIC ANGSTROMS
DENSITY = 2.434 GRAMS/CC
A = 5.781 ANGSTROMS
B = 11.806 ANGSTROMS
C = 15.939 ANGSTROMS
ALPHA = 89.077 DEGREES
BETA = 101.730 DEGREES
GAMMA = 91.843 DEGREES
GRADIENT NORM = 4.51413 = 0.50469 PER ATOM
NO. OF FILLED LEVELS = 124
IONIZATION POTENTIAL = 8.370283 EV
HOMO LUMO ENERGIES (EV) = -8.370 -2.179
MOLECULAR WEIGHT = 1560.2836
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.00 GPa
Tv( 82) Pressure: 0.16 GPa
Tv( 83) Pressure: 0.11 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 3 MINUTES AND 8.572 SECONDS
COMPUTATION TIME = 3 MINUTES AND 7.189 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
As -0.50951017 +1 0.00985646 +1 -0.42490013 +1
As 3.09731646 +1 -0.32693721 +1 -0.50002851 +1
As 1.62616808 +1 2.98766903 +1 -0.29047745 +1
S 3.65168461 +1 2.03711165 +1 -0.83918159 +1
S -0.32345601 +1 2.38916026 +1 -1.02522601 +1
S 1.28257022 +1 -0.35350764 +1 -1.83822618 +1
C -0.00111277 +1 0.44251073 +1 1.49911305 +1
C 2.54739465 +1 -0.05111506 +1 1.40400973 +1
C 1.66184766 +1 2.37522990 +1 1.59664839 +1
C 1.41924946 +1 0.87972293 +1 1.91168547 +1
C 1.46080631 +1 0.79104189 +1 3.46600690 +1
As -3.06156907 +1 4.09035187 +1 4.16934431 +1
As -3.31267759 +1 3.88753367 +1 0.38216160 +1
As -4.73363980 +1 1.25948997 +1 2.54303168 +1
S -3.84216096 +1 1.53845406 +1 0.48171687 +1
S -3.55418603 +1 1.75892343 +1 4.40765387 +1
S -1.92551564 +1 3.99050801 +1 2.19807374 +1
C -4.93744092 +1 4.61866254 +1 3.71957760 +1
C -5.12470151 +1 4.46248221 +1 1.04625033 +1
C -6.10863254 +1 2.68977098 +1 2.56748992 +1
C -5.71893312 +1 4.17325974 +1 2.45291079 +1
C -7.05498479 +1 4.97437150 +1 2.50762560 +1
As 1.43572885 +1 -0.32515029 +1 9.39128799 +1
As -2.16974668 +1 0.00418282 +1 9.42277930 +1
As -0.69041249 +1 -3.30725700 +1 9.24145502 +1
S -2.72383563 +1 -2.35904740 +1 9.76255005 +1
S 1.24802503 +1 -2.70283379 +1 9.99820618 +1
S -0.37256883 +1 0.03942127 +1 10.78359349 +1
C 0.95119204 +1 -0.76728995 +1 7.46255747 +1
C -1.59903288 +1 -0.27456146 +1 7.52607447 +1
C -0.70923576 +1 -2.70046763 +1 7.35155719 +1
C -0.46419450 +1 -1.20600799 +1 7.03432078 +1
C -0.48815172 +1 -1.12180298 +1 5.47938152 +1
As 3.98281132 +1 -4.43075694 +1 4.83125260 +1
As 4.30468752 +1 -4.24532970 +1 8.60873690 +1
As 5.69484944 +1 -1.61181855 +1 6.43545322 +1
S 4.83612806 +1 -1.89713998 +1 8.50893032 +1
S 4.47663814 +1 -2.09935737 +1 4.59294377 +1
S 2.88206903 +1 -4.33743887 +1 6.82099859 +1
C 5.86744159 +1 -4.96057853 +1 5.23902214 +1
C 6.10275587 +1 -4.82235829 +1 7.91073490 +1
C 7.06655200 +1 -3.04522393 +1 6.38686558 +1
C 6.67333986 +1 -4.52815511 +1 6.49520399 +1
C 8.00384083 +1 -5.33575980 +1 6.41014165 +1
H -0.31914172 +1 -0.39036306 +1 2.16201280 +1
H -0.72150576 +1 1.24661380 +1 1.79317417 +1
H 3.49790978 +1 0.28897189 +1 1.90222127 +1
H 2.37699850 +1 -1.05762227 +1 1.85340975 +1
H 2.65026193 +1 2.66989702 +1 2.02707635 +1
H 0.91413666 +1 2.97571060 +1 2.17000088 +1
H 2.34287864 +1 1.29313610 +1 3.87182485 +1
H 1.50493439 +1 -0.24932494 +1 3.80540146 +1
H 0.58238011 +1 1.26254526 +1 3.91730676 +1
H -5.03432717 +1 5.72527462 +1 3.82522144 +1
H -5.53523185 +1 4.27067580 +1 4.60625453 +1
H -5.25100400 +1 5.54888832 +1 0.82401863 +1
H -5.83898988 +1 4.00296958 +1 0.30990092 +1
H -6.69232393 +1 2.54283408 +1 3.50964723 +1
H -6.82913907 +1 2.43931814 +1 1.74853361 +1
H -6.88119956 +1 6.04544194 +1 2.36750220 +1
H -7.56259616 +1 4.83570100 +1 3.46725353 +1
H -7.74401222 +1 4.64990575 +1 1.72188452 +1
H 1.67548174 +1 -1.57340225 +1 7.18301768 +1
H 1.27787308 +1 0.06243847 +1 6.80017745 +1
H -1.42455148 +1 0.73063148 +1 7.07524670 +1
H -2.54350185 +1 -0.61660796 +1 7.01855622 +1
H 0.04290825 +1 -3.30252401 +1 6.78620222 +1
H -1.69370463 +1 -2.99673600 +1 6.91322794 +1
H 0.39389266 +1 -1.59757344 +1 5.03948472 +1
H -1.36736047 +1 -1.62216702 +1 5.06487521 +1
H -0.52516604 +1 -0.08228539 +1 5.13656645 +1
H 6.44694773 +1 -4.60032366 +1 4.34457136 +1
H 5.96266305 +1 -6.06568609 +1 5.11877253 +1
H 6.83048055 +1 -4.36961474 +1 8.63808178 +1
H 6.23161097 +1 -5.90921221 +1 8.12628647 +1
H 7.79597829 +1 -2.80370579 +1 7.20034673 +1
H 7.64072817 +1 -2.89240250 +1 5.43995806 +1
H 8.70360435 +1 -5.03338534 +1 7.19462840 +1
H 7.82410306 +1 -6.40870413 +1 6.52811477 +1
H 8.50125583 +1 -5.17968776 +1 5.44771193 +1
Tv -1.66631805 +1 -5.52038838 +1 0.41700510 +1
Tv 7.74470814 +1 -2.58425249 +1 -8.52713174 +1
Tv -9.98215826 +1 5.56747836 +1 -11.10909291 +1