SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:25:11 2021
No. of days remaining = 363
Empirical Formula: C48 Li48 = 96 atoms
MERS=(2,2,3) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium acetylide (Li2C2) (ICSD 89535)
H=-14.2 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -64.95344 KCAL/MOL = -271.76519 KJ/MOL
H.o.F. per unit cell = -2.70639 KCAL, for 24 unit cells, unit cell = C2 Li2
TOTAL ENERGY = -6220.53826 EV
ELECTRONIC ENERGY = -16190165.10613 EV
CORE-CORE REPULSION = 16183944.56787 EV
VOLUME OF UNIT CELL = 92.486 CUBIC ANGSTROMS
DENSITY = 1.361 GRAMS/CC
A = 5.187 ANGSTROMS
B = 4.850 ANGSTROMS
C = 3.676 ANGSTROMS
ALPHA = 89.984 DEGREES
BETA = 90.207 DEGREES
GAMMA = 90.004 DEGREES
VOLUME OF CLUSTER = 1109.83647 ANGSTROMS**3 = 668.359 CM**3/MOLE
GRADIENT NORM = 3.67138 = 0.37471 PER ATOM
NO. OF FILLED LEVELS = 120
IONIZATION POTENTIAL = 7.018877 EV
HOMO LUMO ENERGIES (EV) = -7.019 3.745
MOLECULAR WEIGHT = 909.6480
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.04 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: 0.02 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 2 MINUTES AND 31.549 SECONDS
COMPUTATION TIME = 2 MINUTES AND 30.588 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,3) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium acetylide (Li2C2) (ICSD 89535)
H=-14.2 hr=guess
Li -0.06637932 +1 0.00559758 +1 -0.01177516 +1
Li 2.31584935 +1 0.00570477 +1 -0.00135042 +1
Li 2.52428070 +1 -0.80429104 +1 -2.94189303 +1
Li -0.28011637 +1 -0.82202554 +1 -2.93763170 +1
C -1.47970622 +1 1.59511097 +1 -1.11014320 +1
C -1.47677950 +1 0.62563033 +1 -1.84387074 +1
C 1.12994984 +1 -1.44069313 +1 -1.10597168 +1
C 1.13274220 +1 -2.40948318 +1 -1.84069685 +1
Li -5.25831701 +1 0.00070315 +1 -0.01562278 +1
Li -2.87436743 +1 -0.00144160 +1 -0.00534989 +1
Li -2.66541950 +1 -0.81947454 +1 -2.94888175 +1
Li -5.47190310 +1 -0.83008741 +1 -2.94005170 +1
C -6.66900862 +1 1.58853133 +1 -1.11511973 +1
C -6.66728167 +1 0.61961778 +1 -1.84954295 +1
C -4.06278725 +1 -1.44819076 +1 -1.10707891 +1
C -4.05885661 +1 -2.41676492 +1 -1.84209218 +1
Li -0.07674837 +1 3.87572318 +1 2.90860712 +1
Li 2.30572944 +1 3.87739421 +1 2.91866650 +1
Li 2.51351938 +1 3.06151040 +1 -0.01348177 +1
Li -0.28967637 +1 3.04312825 +1 -0.01030324 +1
C -1.49129208 +1 5.46601010 +1 1.80900114 +1
C -1.48634994 +1 4.49451582 +1 1.07779198 +1
C 1.12062667 +1 2.42556019 +1 1.82065942 +1
C 1.12128115 +1 1.45459244 +1 1.08892521 +1
Li -5.26826310 +1 3.87115441 +1 2.90418536 +1
Li -2.88476060 +1 3.86938716 +1 2.91577481 +1
Li -2.67592525 +1 3.04563950 +1 -0.02063321 +1
Li -5.48137819 +1 3.03480036 +1 -0.01193771 +1
C -6.67974971 +1 5.45993156 +1 1.80276913 +1
C -6.67615453 +1 4.48895537 +1 1.07101276 +1
C -4.07209511 +1 2.41752441 +1 1.81978571 +1
C -4.06995971 +1 1.44699253 +1 1.08744922 +1
Li -0.05719030 +1 -2.21229120 +1 2.92117624 +1
Li 2.32267391 +1 -2.20980505 +1 2.92804963 +1
Li 2.53800386 +1 -3.02634974 +1 -0.00492351 +1
Li -0.26845893 +1 -3.03912300 +1 -0.00804922 +1
C -1.46737018 +1 -0.62493398 +1 1.82275730 +1
C -1.46423759 +1 -1.59453615 +1 1.08926754 +1
C 1.13739667 +1 -3.65703773 +1 1.82494329 +1
C 1.13980904 +1 -4.62668314 +1 1.09108358 +1
Li -5.24922396 +1 -2.21736406 +1 2.91798195 +1
Li -2.86745177 +1 -2.21691974 +1 2.92483743 +1
Li -2.65146035 +1 -3.04197647 +1 -0.01231886 +1
Li -5.45987493 +1 -3.04668753 +1 -0.00979222 +1
C -6.65600822 +1 -0.63146980 +1 1.81825980 +1
C -6.65443564 +1 -1.60050044 +1 1.08406494 +1
C -4.05527211 +1 -3.66431193 +1 1.82407484 +1
C -4.05177385 +1 -4.63308887 +1 1.08928823 +1
Li -0.06764665 +1 1.65738023 +1 5.84195306 +1
Li 2.31274234 +1 1.66155615 +1 5.84877869 +1
Li 2.52762373 +1 0.83944537 +1 2.92303935 +1
Li -0.27854661 +1 0.82590994 +1 2.91935025 +1
C -1.47839251 +1 3.24567933 +1 4.74217390 +1
C -1.47411821 +1 2.27432903 +1 4.01082767 +1
C 1.12776777 +1 0.20908327 +1 4.75165218 +1
C 1.12872978 +1 -0.76180266 +1 4.01979848 +1
Li -5.25923997 +1 1.65350223 +1 5.83744005 +1
Li -2.87789718 +1 1.65427120 +1 5.84577716 +1
Li -2.66230086 +1 0.82304686 +1 2.91600219 +1
Li -5.46980821 +1 0.81779360 +1 2.91805658 +1
C -6.66700060 +1 3.24154492 +1 4.73654650 +1
C -6.66391431 +1 2.27043645 +1 4.00402683 +1
C -4.06509071 +1 0.20129982 +1 4.75116739 +1
C -4.06267373 +1 -0.76923350 +1 4.01886370 +1
Li -0.04577019 +1 -4.42667119 +1 5.84875195 +1
Li 2.33644145 +1 -4.42944271 +1 5.86304887 +1
Li 2.54652657 +1 -5.24138568 +1 2.92364816 +1
Li -0.26045989 +1 -5.25514752 +1 2.92433478 +1
C -1.45968113 +1 -2.83921934 +1 4.75339943 +1
C -1.45693776 +1 -3.80871518 +1 4.01965081 +1
C 1.14983421 +1 -5.87346505 +1 4.75601931 +1
C 1.15230891 +1 -6.84325048 +1 4.02275272 +1
Li -5.23801338 +1 -4.43229599 +1 5.84503229 +1
Li -2.85349079 +1 -4.43686156 +1 5.85873818 +1
Li -2.64335303 +1 -5.25557781 +1 2.91685692 +1
Li -5.45176964 +1 -5.26368466 +1 2.92214206 +1
C -6.64918704 +1 -2.84663912 +1 4.74771481 +1
C -6.64795664 +1 -3.81591589 +1 4.01375051 +1
C -4.04304394 +1 -5.88096297 +1 4.75429572 +1
C -4.03912712 +1 -6.85039317 +1 4.02043921 +1
Li -0.05606598 +1 -0.55666235 +1 8.77009117 +1
Li 2.32630152 +1 -0.55795600 +1 8.78345328 +1
Li 2.53527767 +1 -1.37539859 +1 5.85151929 +1
Li -0.27052547 +1 -1.39000890 +1 5.85213471 +1
C -1.47128688 +1 1.03115430 +1 7.67374395 +1
C -1.46694712 +1 0.06040476 +1 6.94155821 +1
C 1.14023717 +1 -2.00755188 +1 7.68221221 +1
C 1.14118050 +1 -2.97839809 +1 6.95029194 +1
Li -5.24742462 +1 -0.56123359 +1 8.76459954 +1
Li -2.86425209 +1 -0.56613291 +1 8.78011408 +1
Li -2.65403830 +1 -1.39034852 +1 5.84518581 +1
Li -5.46212915 +1 -1.39962137 +1 5.84958290 +1
C -6.65959223 +1 1.02451689 +1 7.66609727 +1
C -6.65682623 +1 0.05373731 +1 6.93411423 +1
C -4.05222867 +1 -2.01603068 +1 7.68078457 +1
C -4.05011351 +1 -2.98651865 +1 6.94834436 +1
Tv -10.37422217 +1 -0.01989914 +1 -0.01604266 +1
Tv -0.02317027 +1 7.73763769 +1 5.84890511 +1
Tv 0.03898262 +1 -6.64824153 +1 8.80044771 +1