SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:27:47 2021
No. of days remaining = 364
Empirical Formula: C16 H24 Ni4 S16 = 60 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(mu-2-Dithioacetato-O,O')-di-nickel(ii) (DEPPAP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 195.12727 KCAL/MOL = 816.41248 KJ/MOL
H.o.F. per unit cell = 48.78182 KCAL, for 4 unit cells, unit cell = C4 H6 Ni1 S4
TOTAL ENERGY = -6631.43344 EV
ELECTRONIC ENERGY = -17102430.62266 EV
CORE-CORE REPULSION = 17095799.18923 EV
VOLUME OF UNIT CELL = 1254.232 CUBIC ANGSTROMS
DENSITY = 1.277 GRAMS/CC
A = 13.691 ANGSTROMS
B = 10.896 ANGSTROMS
C = 10.881 ANGSTROMS
ALPHA = 53.232 DEGREES
BETA = 84.864 DEGREES
GAMMA = 98.337 DEGREES
GRADIENT NORM = 13.56458 = 1.75118 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 7.720858 EV
HOMO LUMO ENERGIES (EV) = -7.721 -2.602
MOLECULAR WEIGHT = 964.1656
Pressure required to constrain translation vectors
Tv( 61) Pressure: -0.01 GPa
Tv( 62) Pressure: -0.05 GPa
Tv( 63) Pressure: 0.48 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 9 MINUTES AND 4.719 SECONDS
COMPUTATION TIME = 8 MINUTES AND 53.930 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(mu-2-Dithioacetato-O,O')-di-nickel(ii) (DEPPAP)
Ni -0.20345373 +1 -0.03884786 +1 0.02607110 +1
Ni 3.18220352 +1 -0.09480514 +1 0.13157949 +1
S -0.11911417 +1 2.19793371 +1 -0.29358929 +1
S -0.38979955 +1 0.32045130 +1 2.23027704 +1
S -0.13353120 +1 -2.27087679 +1 0.39813346 +1
S -0.16425360 +1 -0.37989317 +1 -2.18670146 +1
S 2.86947223 +1 2.02436246 +1 -0.85933953 +1
S 2.67213872 +1 0.63772390 +1 2.27718850 +1
S 2.91957742 +1 -2.25196442 +1 0.85940475 +1
S 2.85706403 +1 -0.96411221 +1 -1.98950142 +1
C 1.38413348 +1 2.87876664 +1 -0.63545974 +1
C 1.12818943 +1 0.64431615 +1 2.94657438 +1
C 1.37499315 +1 -2.94391389 +1 0.79005785 +1
C 1.36347677 +1 -0.81489217 +1 -2.78033400 +1
C 1.36710395 +1 4.34257151 +1 -0.89186319 +1
C 1.04673593 +1 0.99111588 +1 4.39373952 +1
C 1.31526994 +1 -4.39402942 +1 1.14010144 +1
C 1.37864263 +1 -1.14511310 +1 -4.23480507 +1
Ni 5.10772020 +1 2.79498468 +1 -0.77696805 +1
Ni 8.49480282 +1 2.68449009 +1 -0.65640431 +1
C 6.96218098 +1 5.59384549 +1 -1.47864107 +1
C 6.94167475 +1 3.53892387 +1 2.12745687 +1
C 6.87304256 +1 -0.18771829 +1 0.03124326 +1
C 7.14475901 +1 1.97406315 +1 -3.57192317 +1
C 7.02368848 +1 7.04861380 +1 -1.80876365 +1
C 6.90868011 +1 3.84271326 +1 3.58771464 +1
C 6.82392574 +1 -1.65684785 +1 0.24898798 +1
C 7.21474360 +1 1.62787841 +1 -5.01847705 +1
S 8.38436070 +1 0.46235469 +1 -0.28221876 +1
S 8.66275955 +1 2.26942885 +1 -2.85195981 +1
S 8.45655385 +1 4.90292700 +1 -1.08621010 +1
S 8.46600850 +1 3.09478618 +1 1.54231481 +1
S 5.39762181 +1 0.70356404 +1 0.26820032 +1
S 5.59392122 +1 2.01085117 +1 -2.90920470 +1
S 5.40189343 +1 4.92595652 +1 -1.56338723 +1
S 5.45097887 +1 3.70963811 +1 1.32678305 +1
H 2.34372021 +1 4.84004211 +1 -0.76808552 +1
H 1.04506508 +1 4.56238955 +1 -1.92960539 +1
H 0.67506753 +1 4.89664384 +1 -0.23035465 +1
H 2.02267546 +1 1.20749792 +1 4.86293979 +1
H 0.61431208 +1 0.16749134 +1 4.99492309 +1
H 0.40760698 +1 1.87354135 +1 4.58625347 +1
H 2.30256226 +1 -4.88180636 +1 1.21532755 +1
H 0.73800112 +1 -4.98811948 +1 0.40779317 +1
H 0.82773164 +1 -4.55475105 +1 2.12216931 +1
H 2.39086287 +1 -1.23625046 +1 -4.66473662 +1
H 0.87205573 +1 -2.10895386 +1 -4.43893974 +1
H 0.85340140 +1 -0.39155838 +1 -4.84962875 +1
H 8.04401085 +1 7.46759453 +1 -1.83391543 +1
H 6.58246717 +1 7.27206289 +1 -2.79962314 +1
H 6.46478508 +1 7.65558015 +1 -1.07320926 +1
H 7.90662485 +1 3.94609776 +1 4.05218962 +1
H 6.38965267 +1 3.04543108 +1 4.15218479 +1
H 6.37548533 +1 4.78342736 +1 3.81793606 +1
H 7.81127200 +1 -2.15322082 +1 0.24211266 +1
H 6.21953286 +1 -2.17385117 +1 -0.52202774 +1
H 6.36654626 +1 -1.92310102 +1 1.22162613 +1
H 8.23286881 +1 1.42494863 +1 -5.39601435 +1
H 6.61793780 +1 0.73617007 +1 -5.27825669 +1
H 6.82317355 +1 2.45080092 +1 -5.64943581 +1
Tv -12.61591032 +1 1.89073805 +1 -4.96960074 +1
Tv -2.51417668 +1 -6.76867985 +1 8.15961396 +1
Tv -4.42276383 +1 2.69449800 +1 9.56943784 +1