SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:16:40 2021
No. of days remaining = 364
Empirical Formula: H56 O28 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-XIII
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2118.82564 KCAL/MOL = -8865.16648 KJ/MOL
H.o.F. per unit cell = -75.67234 KCAL, for 28 unit cells, unit cell = H2 O1
TOTAL ENERGY = -9039.96002 EV
ELECTRONIC ENERGY = -24958816.39916 EV
CORE-CORE REPULSION = 24949776.43914 EV
VOLUME OF UNIT CELL = 581.272 CUBIC ANGSTROMS
DENSITY = 1.441 GRAMS/CC
A = 9.919 ANGSTROMS
B = 7.074 ANGSTROMS
C = 8.869 ANGSTROMS
ALPHA = 89.522 DEGREES
BETA = 69.092 DEGREES
GAMMA = 90.676 DEGREES
GRADIENT NORM = 17.59142 = 1.91938 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 12.676410 EV
HOMO LUMO ENERGIES (EV) = -12.676 0.237
MOLECULAR WEIGHT = 504.4256
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.02 GPa
Tv( 86) Pressure: -0.10 GPa
Tv( 87) Pressure: 0.06 GPa
SCF CALCULATIONS = 270
WALL-CLOCK TIME = 58 MINUTES AND 21.633 SECONDS
COMPUTATION TIME = 57 MINUTES AND 57.110 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-XIII
O 0.04075384 +1 0.00690499 +1 0.02133429 +1
H -0.84434149 +1 3.78803037 +1 0.68374068 +1
H -1.88183494 +1 2.66919408 +1 0.93829605 +1
O -3.22523823 +1 -0.33499326 +1 4.80504875 +1
H -3.90583008 +1 0.22694586 +1 4.37836623 +1
H -2.86842871 +1 -0.86598503 +1 4.06275874 +1
O 1.18187944 +1 2.35821310 +1 4.78394817 +1
H 0.51862140 +1 1.78874972 +1 4.34247228 +1
H 1.55934259 +1 2.89390257 +1 4.05486923 +1
O 2.93869332 +1 -1.19685354 +1 0.10543825 +1
H 3.57901709 +1 -1.78380728 +1 0.56155923 +1
H 2.55237892 +1 -0.65385690 +1 0.82327361 +1
O -4.70301866 +1 1.37847064 +1 3.40228422 +1
H -4.89040533 +1 2.18855162 +1 3.90670784 +1
H -5.52432342 +1 1.01596213 +1 3.02404953 +1
O -0.25949385 +1 0.61848726 +1 3.35862288 +1
H -0.44317096 +1 -0.19038079 +1 3.86515130 +1
H -1.07857615 +1 0.96366759 +1 2.96721806 +1
O -4.51412035 +1 -3.04878559 +1 1.73873586 +1
H -4.29647187 +1 -3.84007801 +1 1.21213784 +1
H -3.69749295 +1 -2.65161711 +1 2.09297627 +1
O -2.80263750 +1 -2.10192094 +1 -1.33047373 +1
H -2.41035899 +1 -2.75379454 +1 -0.70842924 +1
H -3.57428786 +1 -2.55854537 +1 -1.71153930 +1
O 1.41475085 +1 1.44032419 +1 -3.05571693 +1
H 1.01341024 +1 0.80163088 +1 -3.68132012 +1
H 2.18582038 +1 0.97336523 +1 -2.68198920 +1
O 1.64275972 +1 -3.00445113 +1 -1.36320024 +1
H 2.02492997 +1 -2.35350996 +1 -0.73441226 +1
H 0.87912659 +1 -2.54639804 +1 -1.75788215 +1
O -2.33133572 +1 2.02124670 +1 2.44918789 +1
H -2.17728174 +1 2.66706167 +1 3.17400470 +1
H -3.23982303 +1 1.69494057 +1 2.60425007 +1
O -2.48647803 +1 -1.51819854 +1 2.52810632 +1
H -2.60988988 +1 -0.88080084 +1 1.78731426 +1
H -1.57429188 +1 -1.84360925 +1 2.39857950 +1
O 1.95591685 +1 3.51740594 +1 2.55780656 +1
H 1.84057693 +1 2.85631279 +1 1.83522220 +1
H 2.86707870 +1 3.85193961 +1 2.42071741 +1
O 2.12369426 +1 -0.00869425 +1 2.33063559 +1
H 2.29084242 +1 -0.64906819 +1 3.06054691 +1
H 1.21275038 +1 0.30216686 +1 2.49982150 +1
O -1.02062770 +1 2.09997128 +1 -2.16891633 +1
H -1.11963155 +1 2.48411321 +1 -1.28098745 +1
H -0.09460172 +1 1.83135612 +1 -2.28573501 +1
O -0.36119754 +1 -1.46533526 +1 -2.18190538 +1
H -1.28727097 +1 -1.73443263 +1 -2.05402168 +1
H -0.26736069 +1 -1.09248099 +1 -3.07516200 +1
O 4.07996652 +1 3.52906232 +1 -2.19348941 +1
H 3.15581672 +1 3.79197711 +1 -2.04473914 +1
H 4.15515991 +1 3.14183532 +1 -3.08465954 +1
O 3.43641369 +1 -0.09330633 +1 -2.27784907 +1
H 3.33637874 +1 -0.45651958 +1 -1.38056531 +1
H 4.36127745 +1 0.17850242 +1 -2.40745707 +1
H -0.88836353 +1 0.25785473 +1 0.20617757 +1
H -0.00872760 +1 -0.45481465 +1 -0.84053325 +1
O 4.45454631 +1 1.99806608 +1 -0.03169864 +1
H 3.53087315 +1 1.74245449 +1 0.17239609 +1
H 4.39733494 +1 2.49550437 +1 -0.87261945 +1
O -2.59990619 +1 -0.03133090 +1 0.34485488 +1
H -2.80804290 +1 -0.66754947 +1 -0.36272185 +1
H -3.26749042 +1 0.67996739 +1 0.30102178 +1
O 1.29824928 +1 -3.53916091 +1 -4.82096246 +1
H 1.47277627 +1 -4.20887246 +1 -4.13389413 +1
H 1.95824067 +1 -2.83247177 +1 -4.70613186 +1
O 1.81657270 +1 1.97108346 +1 0.39066011 +1
H 1.62394181 +1 2.63237588 +1 -0.29940760 +1
H 1.16759502 +1 1.25109721 +1 0.27279548 +1
O -1.48289602 +1 3.20325903 +1 0.22217758 +1
O -3.00843319 +1 0.49752842 +1 -2.93763815 +1
H -3.43024339 +1 1.14228327 +1 -3.54823055 +1
H -2.25400294 +1 0.98537287 +1 -2.55965053 +1
O -1.36003359 +1 3.56810854 +1 -4.38464067 +1
H -0.43439066 +1 3.81607716 +1 -4.58823446 +1
O -3.15375602 +1 -1.57680603 +1 -4.62032120 +1
H -2.96026416 +1 -0.93478252 +1 -3.91625163 +1
H -2.47688908 +1 -2.27775078 +1 -4.57698604 +1
O -0.09140464 +1 -2.15782751 +1 1.58234115 +1
H 0.14036451 +1 -1.35629393 +1 1.07889377 +1
H 0.71459351 +1 -2.53280429 +1 1.97994389 +1
O 3.06972952 +1 -1.56039907 +1 -4.48776856 +1
H 3.99210695 +1 -1.80351283 +1 -4.70611543 +1
H 3.13587421 +1 -1.12175977 +1 -3.61546277 +1
H -1.30166493 +1 3.09689857 +1 -3.52815544 +1
Tv 3.27832884 +1 0.02775582 +1 -9.36185601 +1
Tv -0.01391258 +1 7.07320326 +1 0.10447330 +1
Tv 8.86518761 +1 0.09505602 +1 -0.24890140 +1