SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 10:23:44 2021
No. of days remaining = 363
Empirical Formula: Ni27 I54 = 81 atoms
MERS=(3,1,3) UHF MS=27 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) iodide (NiI2)
h=-18.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -485.77770 KCAL/MOL = -2032.49388 KJ/MOL
H.o.F. per unit cell = -17.99177 KCAL, for 27 unit cells, unit cell = Ni1 I2
TOTAL ENERGY = -22363.67057 EV
ELECTRONIC ENERGY = -53508852.23496 EV
CORE-CORE REPULSION = 53486488.56439 EV
VOLUME OF UNIT CELL = 294.459 CUBIC ANGSTROMS
DENSITY = 5.287 GRAMS/CC
A = 3.961 ANGSTROMS
B = 21.666 ANGSTROMS
C = 3.960 ANGSTROMS
ALPHA = 90.726 DEGREES
BETA = 60.068 DEGREES
GAMMA = 90.855 DEGREES
VOLUME OF CLUSTER = 2650.13505 ANGSTROMS**3 = 1595.948 CM**3/MOLE
GRADIENT NORM = 4.79338 = 0.53260 PER ATOM
(SZ) = 27.000000
(S**2) = 756.035577
NO. OF ALPHA ELECTRONS = 351
NO. OF BETA ELECTRONS = 297
IONIZATION POTENTIAL = 6.906105 EV
ALPHA SOMO LUMO (EV) = -6.906 4.208
BETA SOMO LUMO (EV) = -6.928 -0.966
MOLECULAR WEIGHT = 8438.0130
Pressure required to constrain translation vectors
Tv( 82) Pressure: -0.01 GPa
Tv( 83) Pressure: 0.03 GPa
Tv( 84) Pressure: -0.00 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 23 MINUTES AND 57.473 SECONDS
COMPUTATION TIME = 23 MINUTES AND 47.555 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,3) UHF MS=27 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) iodide (NiI2)
h=-18.7 hr=crc
Ni 0.55745814 +1 -0.12655641 +1 -0.02684531 +1
Ni -13.87269055 +1 -1.49209212 +1 -1.52003590 +1
I -12.47519382 +1 -3.79251957 +1 -1.86982945 +1
I -1.02093975 +1 -4.54318847 +1 -1.06209611 +1
I 1.95280209 +1 -2.42545727 +1 -0.37790041 +1
I -8.14918479 +1 -1.79335947 +1 -1.09434756 +1
I -5.17613706 +1 0.32141800 +1 -0.41021762 +1
I 6.29866022 +1 -0.45596295 +1 0.46473942 +1
Ni -6.75493384 +1 -4.09619369 +1 -1.44434448 +1
Ni 0.80864911 +1 3.62460527 +1 -1.27164498 +1
Ni -13.62052856 +1 2.25910845 +1 -2.76311025 +1
I -12.22291326 +1 -0.03996920 +1 -3.11331374 +1
I -0.76716922 +1 -0.78849397 +1 -2.30437908 +1
I 2.20597063 +1 1.32889049 +1 -1.62039739 +1
I -7.89577568 +1 1.96066508 +1 -2.33778637 +1
I -4.92227608 +1 4.07605677 +1 -1.65354850 +1
I 6.55325715 +1 3.29729886 +1 -0.78004308 +1
Ni -6.49968051 +1 -0.34133248 +1 -2.68814577 +1
Ni 1.06532536 +1 7.37471633 +1 -2.51360682 +1
Ni -13.36377525 +1 6.00966054 +1 -4.00783276 +1
I -11.96791730 +1 3.70950786 +1 -4.35622927 +1
I -0.51499800 +1 2.96092089 +1 -3.54975159 +1
I 2.46129487 +1 5.07602677 +1 -2.86405498 +1
I -7.64172561 +1 5.70958155 +1 -3.58301323 +1
I -4.66550940 +1 7.82461663 +1 -2.89648892 +1
I 6.80839866 +1 7.04919722 +1 -2.02188563 +1
Ni -6.24699661 +1 3.41002457 +1 -3.93291218 +1
Ni 0.47655095 +1 2.83213699 +1 2.60250645 +1
Ni -13.95014209 +1 1.46699788 +1 1.10971352 +1
I -12.55069992 +1 -0.83055817 +1 0.76180640 +1
I -1.09237424 +1 -1.58266877 +1 1.56598836 +1
I 1.87626731 +1 0.53502192 +1 2.25279807 +1
I -8.22327356 +1 1.16365749 +1 1.53354444 +1
I -5.25644700 +1 3.28114065 +1 2.22084546 +1
I 6.22095837 +1 2.50282093 +1 3.09652921 +1
Ni -6.82754419 +1 -1.13589167 +1 1.18329498 +1
Ni 0.72700948 +1 6.58324460 +1 1.35837942 +1
Ni -13.69798835 +1 5.21821129 +1 -0.13292950 +1
I -12.29778084 +1 2.92174432 +1 -0.48204920 +1
I -0.83896987 +1 2.17221506 +1 0.32419516 +1
I 2.12938629 +1 4.28857665 +1 1.01017202 +1
I -7.97030715 +1 4.91765911 +1 0.28962434 +1
I -5.00200996 +1 7.03472322 +1 0.97768260 +1
I 6.47504557 +1 6.25667972 +1 1.85179828 +1
Ni -6.57202590 +1 2.61900534 +1 -0.06018355 +1
Ni 0.98485731 +1 10.33373649 +1 0.11674927 +1
Ni -13.44091297 +1 8.96890908 +1 -1.37743280 +1
I -12.04306319 +1 6.67132240 +1 -1.72497097 +1
I -0.58735782 +1 5.92097086 +1 -0.92118523 +1
I 2.38431143 +1 8.03614614 +1 -0.23334686 +1
I -7.71618308 +1 8.66675810 +1 -0.95576348 +1
I -4.74516707 +1 10.78378629 +1 -0.26509411 +1
I 6.73038888 +1 10.00845869 +1 0.60992728 +1
Ni -6.32003308 +1 6.37006404 +1 -1.30467151 +1
Ni 0.39477982 +1 5.79255783 +1 5.23339770 +1
Ni -14.02819950 +1 4.42554572 +1 3.73899447 +1
I -12.62807355 +1 2.12748232 +1 3.38972632 +1
I -1.17420123 +1 1.37564714 +1 4.19411929 +1
I 1.79171644 +1 3.49365175 +1 4.88133867 +1
I -8.30706190 +1 4.12240437 +1 4.16255252 +1
I -5.33998053 +1 6.23959469 +1 4.84891394 +1
I 6.13903894 +1 5.46247285 +1 5.72244677 +1
Ni -6.91043643 +1 1.82256821 +1 3.81308501 +1
Ni 0.64648976 +1 9.54416165 +1 3.98848426 +1
Ni -13.77595272 +1 8.17621843 +1 2.49580413 +1
I -12.37556494 +1 5.88019619 +1 2.14598970 +1
I -0.92164306 +1 5.13012534 +1 2.95235020 +1
I 2.04470922 +1 7.24724080 +1 3.63868449 +1
I -8.05324595 +1 7.87603604 +1 2.91866188 +1
I -5.08554501 +1 9.99415895 +1 3.60565453 +1
I 6.39350730 +1 9.21588532 +1 4.47777263 +1
Ni -6.65593507 +1 5.57686352 +1 2.56908659 +1
Ni 0.90392434 +1 13.29476294 +1 2.74646718 +1
Ni -13.51915463 +1 11.92726770 +1 1.25131926 +1
I -12.12065467 +1 9.62939102 +1 0.90335522 +1
I -0.66974234 +1 8.88010546 +1 1.70698302 +1
I 2.30057081 +1 10.99442646 +1 2.39588837 +1
I -7.79928927 +1 11.62567098 +1 1.67355811 +1
I -4.82867642 +1 13.74272582 +1 2.36257506 +1
I 6.64819048 +1 12.96791289 +1 3.23582872 +1
Ni -6.40354292 +1 9.32814638 +1 1.32438156 +1
Tv 0.76213390 +1 11.25757407 +1 -3.72615533 +1
Tv 21.56781205 +1 -1.26006989 +1 1.63486854 +1
Tv -0.22992716 +1 8.88224264 +1 7.88513957 +1