SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:21:22 2021
No. of days remaining = 364
Empirical Formula: C56 H40 = 96 atoms
MERS=(1,2,1) CCDC Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Anthracene (ANTCEN14)
H=30.0 hr=NIST
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 130.79703 KCAL/MOL = 547.25476 KJ/MOL
H.o.F. per unit cell = 32.69926 KCAL, for 4 unit cells, unit cell = C14 H10
TOTAL ENERGY = -7416.35660 EV
ELECTRONIC ENERGY = -34328218.42167 EV
CORE-CORE REPULSION = 34320802.06507 EV
VOLUME OF UNIT CELL = 424.069 CUBIC ANGSTROMS
DENSITY = 1.396 GRAMS/CC
A = 10.789 ANGSTROMS
B = 5.023 ANGSTROMS
C = 8.917 ANGSTROMS
ALPHA = 87.152 DEGREES
BETA = 117.957 DEGREES
GAMMA = 96.598 DEGREES
VOLUME OF CLUSTER = 848.13894 ANGSTROMS**3 = 510.761 CM**3/MOLE
GRADIENT NORM = 14.62541 = 1.49270 PER ATOM
NO. OF FILLED LEVELS = 132
IONIZATION POTENTIAL = 8.959023 EV
HOMO LUMO ENERGIES (EV) = -8.959 -1.860
MOLECULAR WEIGHT = 712.9320
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.53 GPa
Tv( 98) Pressure: 0.50 GPa
Tv( 99) Pressure: 0.76 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 3 MINUTES AND 53.166 SECONDS
COMPUTATION TIME = 3 MINUTES AND 51.110 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CCDC Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Anthracene (ANTCEN14)
H=30.0 hr=NIST
C 0.12509914 +1 0.20428535 +1 0.39123937 +1
C -6.34523351 +1 3.59651569 +1 5.84193118 +1
C -6.08157544 +1 3.01009593 +1 4.56019089 +1
C -5.10629160 +1 3.53016496 +1 3.70623774 +1
C -6.83667930 +1 1.87222422 +1 4.15468553 +1
C -7.83512281 +1 1.35251285 +1 5.04297326 +1
C -8.06126713 +1 1.93686673 +1 6.25235812 +1
H -7.50476368 +1 3.51966189 +1 7.63467912 +1
H -5.75867948 +1 4.46932852 +1 6.13542792 +1
H -4.53109223 +1 4.40574368 +1 4.01656230 +1
H -8.40019006 +1 0.47581471 +1 4.72032114 +1
H -8.81125037 +1 1.53917087 +1 6.93462146 +1
C -4.86208887 +1 2.94849936 +1 2.46019267 +1
C -6.59080268 +1 1.28905101 +1 2.90941260 +1
C -5.61542483 +1 1.80948913 +1 2.05545671 +1
C -3.86967848 +1 3.47329769 +1 1.56835590 +1
H -7.16592116 +1 0.41353756 +1 2.59850901 +1
C -5.35256641 +1 1.22494559 +1 0.77275880 +1
C -3.64751299 +1 2.89286098 +1 0.35657878 +1
H -3.30499320 +1 4.34958813 +1 1.89171931 +1
C -4.39958420 +1 1.74744202 +1 -0.04777336 +1
H -5.93662609 +1 0.35003000 +1 0.48075014 +1
H -2.90280185 +1 3.29581846 +1 -0.32826730 +1
H -4.19678286 +1 1.30403444 +1 -1.02271469 +1
C -7.30380422 +1 3.07834169 +1 6.65873147 +1
C -0.78501963 +1 0.80217034 +1 1.20915723 +1
C -1.10483579 +1 0.23814375 +1 2.48796146 +1
C -2.02315045 +1 0.84701444 +1 3.34734240 +1
C -0.46059324 +1 -0.96797817 +1 2.88674711 +1
C 0.47532236 +1 -1.58119200 +1 1.98914124 +1
C 0.76266370 +1 -1.01158269 +1 0.78533061 +1
H 0.37913850 +1 0.63564493 +1 -0.57809378 +1
H -1.28627609 +1 1.72697306 +1 0.92075980 +1
H -2.52022271 +1 1.76944590 +1 3.03777943 +1
H 0.94659926 +1 -2.51623099 +1 2.29897917 +1
H 1.47343324 +1 -1.47123566 +1 0.09972019 +1
C -2.30487650 +1 0.30009660 +1 4.60092961 +1
C -0.74813805 +1 -1.51947399 +1 4.13807730 +1
C -1.65406202 +1 -0.90163051 +1 5.00382058 +1
C -3.22604755 +1 0.92659427 +1 5.50512112 +1
H -0.25657317 +1 -2.44606355 +1 4.44435698 +1
C -1.94272311 +1 -1.44096258 +1 6.30162392 +1
C -3.46720249 +1 0.39160795 +1 6.73401846 +1
H -3.71696152 +1 1.84727950 +1 5.18305123 +1
C -2.81699381 +1 -0.81473527 +1 7.13745661 +1
H -1.44148236 +1 -2.36506251 +1 6.59338639 +1
H -4.15164291 +1 0.87193653 +1 7.43155435 +1
H -3.03924896 +1 -1.21947229 +1 8.12502867 +1
C -0.01957451 +1 -4.93577910 +1 0.09618248 +1
C -6.41026721 +1 -1.44343128 +1 5.57365049 +1
C -6.16137862 +1 -1.99552350 +1 4.27393427 +1
C -5.17613360 +1 -1.47346903 +1 3.43185742 +1
C -6.94553924 +1 -3.10041335 +1 3.83591437 +1
C -7.94796916 +1 -3.62955901 +1 4.71376945 +1
C -8.16034691 +1 -3.07809195 +1 5.94098488 +1
H -7.58149544 +1 -1.54050140 +1 7.36075492 +1
H -5.80404624 +1 -0.59413889 +1 5.89251105 +1
H -4.57450258 +1 -0.62582281 +1 3.76816115 +1
H -8.52820410 +1 -4.48672338 +1 4.36724035 +1
H -8.91735289 +1 -3.47895907 +1 6.61338460 +1
C -4.95640222 +1 -2.01466883 +1 2.16347793 +1
C -6.72632320 +1 -3.64194465 +1 2.56684813 +1
C -5.74833041 +1 -3.11303603 +1 1.72182589 +1
C -3.95710806 +1 -1.48474283 +1 1.28152403 +1
H -7.32740392 +1 -4.49037827 +1 2.23100458 +1
C -5.52628892 +1 -3.64336911 +1 0.40755665 +1
C -3.77520756 +1 -2.01101914 +1 0.03871273 +1
H -3.35649644 +1 -0.64400287 +1 1.63476381 +1
C -4.57637386 +1 -3.10662765 +1 -0.40719059 +1
H -6.14098813 +1 -4.48599055 +1 0.08671013 +1
H -3.02636640 +1 -1.60419759 +1 -0.63884943 +1
H -4.41039504 +1 -3.49900636 +1 -1.41025287 +1
C -7.38153262 +1 -1.96245677 +1 6.37518332 +1
C -0.90576276 +1 -4.29088181 +1 0.90552635 +1
C -1.20792398 +1 -4.79548514 +1 2.21370041 +1
C -2.12501841 +1 -4.15739086 +1 3.05310653 +1
C -0.55686597 +1 -5.98265482 +1 2.65625700 +1
C 0.37786877 +1 -6.62826831 +1 1.78072937 +1
C 0.63153249 +1 -6.12718626 +1 0.53961322 +1
H 0.21055321 +1 -4.55594344 +1 -0.90032660 +1
H -1.40620568 +1 -3.37694733 +1 0.58414686 +1
H -2.61987553 +1 -3.24368437 +1 2.71558060 +1
H 0.86906050 +1 -7.53726552 +1 2.13495623 +1
H 1.32621032 +1 -6.62486769 +1 -0.13552555 +1
C -2.41689630 +1 -4.67118760 +1 4.31900979 +1
C -0.84906060 +1 -6.49730911 +1 3.92159460 +1
C -1.77305612 +1 -5.86402364 +1 4.75660458 +1
C -3.35104777 +1 -4.02734925 +1 5.19732225 +1
H -0.35223949 +1 -7.41107017 +1 4.25784615 +1
C -2.09154078 +1 -6.38371298 +1 6.05469574 +1
C -3.62557166 +1 -4.54673310 +1 6.42626613 +1
H -3.82795580 +1 -3.10722505 +1 4.85328377 +1
C -2.98581166 +1 -5.74744477 +1 6.86117469 +1
H -1.59818811 +1 -7.30421097 +1 6.36856075 +1
H -4.33117169 +1 -4.06051902 +1 7.09863403 +1
H -3.22905088 +1 -6.13774640 +1 7.85035776 +1
Tv -6.72790427 +1 0.21923393 +1 8.43195661 +1
Tv 0.14363001 +1 -9.98508519 +1 -1.10283241 +1
Tv 8.74962366 +1 -0.50171505 +1 1.64527044 +1