SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 13:22:04 2021
No. of days remaining = 363
Empirical Formula: Ni96 = 96 atoms
RELSCF=100 MERS=(3,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel (Ni) (ICSD 76668) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 437.86656 KCAL/MOL = 1832.03368 KJ/MOL
H.o.F. per unit cell = 4.56111 KCAL, for 96 unit cells, unit cell = Ni1
TOTAL ENERGY = -36440.03048 EV
ELECTRONIC ENERGY = -211930093.42565 EV
CORE-CORE REPULSION = 211893653.39517 EV
VOLUME OF UNIT CELL = 27.724 CUBIC ANGSTROMS
DENSITY = 7.033 GRAMS/CC
A = 4.056 ANGSTROMS
B = 2.696 ANGSTROMS
C = 2.695 ANGSTROMS
ALPHA = 109.824 DEGREES
BETA = 90.024 DEGREES
GAMMA = 90.036 DEGREES
VOLUME OF CLUSTER = 1330.75659 ANGSTROMS**3 = 801.400 CM**3/MOLE
GRADIENT NORM = 3.65384 = 0.37292 PER ATOM
NO. OF FILLED LEVELS = 480
IONIZATION POTENTIAL = -1.639926 EV
HOMO LUMO ENERGIES (EV) = 1.640 5.104
MOLECULAR WEIGHT = 5636.1600
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.02 GPa
Tv( 98) Pressure: -0.04 GPa
Tv( 99) Pressure: 0.03 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 3 HOURS 33 MINUTES AND 55.925 SECONDS
COMPUTATION TIME = 3 HOURS 31 MINUTES AND 42.147 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(3,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel (Ni) (ICSD 76668) hcp
h=0 hr=element
Ni -0.08326124 +1 0.42134711 +1 0.58697794 +1
Ni -1.77161594 +1 -0.72390331 +1 2.11537174 +1
Ni 3.23928169 +1 2.75654927 +1 0.62177031 +1
Ni 1.56170634 +1 1.60305816 +1 2.16732399 +1
Ni 6.57590899 +1 5.05915454 +1 0.66483544 +1
Ni 4.89337401 +1 3.92349228 +1 2.19499929 +1
Ni -1.32505811 +1 2.23189651 +1 -0.96946583 +1
Ni -3.02796698 +1 1.09513325 +1 0.56711405 +1
Ni 1.98838229 +1 4.57052003 +1 -0.94057875 +1
Ni 0.33297568 +1 3.41151023 +1 0.57921481 +1
Ni 5.33691865 +1 6.87081683 +1 -0.90187023 +1
Ni 3.65122341 +1 5.71852523 +1 0.63372728 +1
Ni -2.56004272 +1 4.06069594 +1 -2.53430285 +1
Ni -4.24923432 +1 2.90579422 +1 -1.00966577 +1
Ni 0.77759086 +1 6.36828262 +1 -2.51931588 +1
Ni -0.90668705 +1 5.22557378 +1 -0.96653797 +1
Ni 4.10223845 +1 8.68804252 +1 -2.47614732 +1
Ni 2.43044176 +1 7.53181769 +1 -0.93135901 +1
Ni -3.80804788 +1 5.87647323 +1 -4.08701725 +1
Ni -5.50870904 +1 4.71540213 +1 -2.54820164 +1
Ni -0.47598105 +1 8.17688927 +1 -4.07810717 +1
Ni -2.14065067 +1 7.03829190 +1 -2.53641599 +1
Ni 2.87129907 +1 10.49458760 +1 -4.06076237 +1
Ni 1.18335213 +1 9.34201128 +1 -2.51589478 +1
Ni 1.18739692 +1 -1.37403209 +1 -0.97508224 +1
Ni -0.47955496 +1 -2.53294683 +1 0.58582063 +1
Ni 4.53078176 +1 0.93089371 +1 -0.90666371 +1
Ni 2.81696472 +1 -0.21591989 +1 0.60830927 +1
Ni 7.85069419 +1 3.24131650 +1 -0.85550273 +1
Ni 6.15259565 +1 2.10308760 +1 0.66487713 +1
Ni -0.05511966 +1 0.43963216 +1 -2.52596163 +1
Ni -1.73009504 +1 -0.70595036 +1 -0.96672413 +1
Ni 3.29224218 +1 2.74506344 +1 -2.47144302 +1
Ni 1.61744329 +1 1.57773948 +1 -0.95122781 +1
Ni 6.62085431 +1 5.05501191 +1 -2.42054344 +1
Ni 4.92145418 +1 3.92947225 +1 -0.91225160 +1
Ni -1.29243690 +1 2.25239377 +1 -4.07906803 +1
Ni -2.98790833 +1 1.10122768 +1 -2.54980270 +1
Ni 2.06369731 +1 4.54144060 +1 -4.05795639 +1
Ni 0.35465094 +1 3.39173049 +1 -2.51510172 +1
Ni 5.37413299 +1 6.84807639 +1 -3.99044779 +1
Ni 3.69078404 +1 5.70716596 +1 -2.46341053 +1
Ni -2.54958343 +1 4.05954469 +1 -5.65716845 +1
Ni -4.21667324 +1 2.92333460 +1 -4.10414623 +1
Ni 0.80183768 +1 6.35998593 +1 -5.59446433 +1
Ni -0.90184830 +1 5.20799214 +1 -4.07049617 +1
Ni 4.15764526 +1 8.67030397 +1 -5.56524684 +1
Ni 2.47201226 +1 7.53163888 +1 -4.04494722 +1
Ni 2.46447772 +1 -3.18871917 +1 -2.48077023 +1
Ni 0.78620140 +1 -4.33655650 +1 -0.95700378 +1
Ni 5.79753096 +1 -0.89723018 +1 -2.43483556 +1
Ni 4.11868115 +1 -2.02730737 +1 -0.90319743 +1
Ni 9.12444483 +1 1.43684080 +1 -2.40416820 +1
Ni 7.43356072 +1 0.29575101 +1 -0.86084126 +1
Ni 1.21393140 +1 -1.38203110 +1 -4.04532843 +1
Ni -0.48904375 +1 -2.53437502 +1 -2.51355163 +1
Ni 4.54949979 +1 0.92082052 +1 -3.99288820 +1
Ni 2.89263339 +1 -0.23438078 +1 -2.49406494 +1
Ni 7.89330836 +1 3.25485272 +1 -3.96943302 +1
Ni 6.20353785 +1 2.09279821 +1 -2.43031678 +1
Ni -0.01193774 +1 0.43695585 +1 -5.60959763 +1
Ni -1.71772161 +1 -0.71326893 +1 -4.08056806 +1
Ni 3.32177371 +1 2.74932742 +1 -5.56078532 +1
Ni 1.63657563 +1 1.59926279 +1 -4.03488542 +1
Ni 6.63960830 +1 5.04586068 +1 -5.54171301 +1
Ni 4.97464758 +1 3.90862153 +1 -3.99978192 +1
Ni -1.26108877 +1 2.23627437 +1 -7.17463130 +1
Ni -2.95218716 +1 1.08939674 +1 -5.63441941 +1
Ni 2.07851205 +1 4.55741954 +1 -7.12413803 +1
Ni 0.38090571 +1 3.40852722 +1 -5.60724263 +1
Ni 5.43001570 +1 6.87527765 +1 -7.10918911 +1
Ni 3.74273724 +1 5.72793685 +1 -5.58291366 +1
Ni 3.74553512 +1 -4.99185321 +1 -4.02111132 +1
Ni 2.07376456 +1 -6.13998122 +1 -2.50163171 +1
Ni 7.07102245 +1 -2.69709270 +1 -3.94867077 +1
Ni 5.38698026 +1 -3.83683527 +1 -2.43905947 +1
Ni 10.40870094 +1 -0.39167434 +1 -3.93755672 +1
Ni 8.71951367 +1 -1.51790953 +1 -2.38818387 +1
Ni 2.51081376 +1 -3.18825680 +1 -5.59229396 +1
Ni 0.80379349 +1 -4.32840725 +1 -4.05576884 +1
Ni 5.83812220 +1 -0.88683175 +1 -5.52770497 +1
Ni 4.14670017 +1 -2.03588904 +1 -4.01416165 +1
Ni 9.16370529 +1 1.41571531 +1 -5.50736748 +1
Ni 7.48417766 +1 0.26935080 +1 -3.95323191 +1
Ni 1.26776842 +1 -1.37811289 +1 -7.14487116 +1
Ni -0.41640693 +1 -2.52113950 +1 -5.62109762 +1
Ni 4.60930476 +1 0.92837212 +1 -7.09771605 +1
Ni 2.90203225 +1 -0.22456150 +1 -5.57015812 +1
Ni 7.91350088 +1 3.23609407 +1 -7.06734408 +1
Ni 6.23719995 +1 2.08189983 +1 -5.52281043 +1
Ni 0.02097046 +1 0.41616294 +1 -8.72551162 +1
Ni -1.67257302 +1 -0.71757485 +1 -7.17885668 +1
Ni 3.35412807 +1 2.72671307 +1 -8.66183731 +1
Ni 1.65829924 +1 1.58694509 +1 -7.12269229 +1
Ni 6.68210214 +1 5.04359334 +1 -8.64048958 +1
Ni 4.99595383 +1 3.90074693 +1 -7.10642173 +1
Tv 9.99963312 +1 6.93118091 +1 0.11130156 +1
Tv -4.95887915 +1 7.24284057 +1 -6.26347552 +1
Tv 5.09405050 +1 -7.25873038 +1 -6.13197981 +1