SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:59:48 2021
No. of days remaining = 364
Empirical Formula: Cd54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium (Cd) (ICSD 619641) hcp
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 254.54639 KCAL/MOL = 1065.02208 KJ/MOL
H.o.F. per unit cell = 4.71382 KCAL, for 54 unit cells, unit cell = Cd1
TOTAL ENERGY = -1528.49360 EV
ELECTRONIC ENERGY = -2996009.45082 EV
CORE-CORE REPULSION = 2994480.95723 EV
VOLUME OF UNIT CELL = 56.421 CUBIC ANGSTROMS
DENSITY = 6.617 GRAMS/CC
A = 5.953 ANGSTROMS
B = 2.646 ANGSTROMS
C = 3.610 ANGSTROMS
ALPHA = 97.161 DEGREES
BETA = 90.030 DEGREES
GAMMA = 89.839 DEGREES
VOLUME OF CLUSTER = 1523.38031 ANGSTROMS**3 = 917.400 CM**3/MOLE
GRADIENT NORM = 3.68195 = 0.50105 PER ATOM
NO. OF FILLED LEVELS = 54
IONIZATION POTENTIAL = 8.201711 EV
HOMO LUMO ENERGIES (EV) = -8.202 -3.960
MOLECULAR WEIGHT = 6070.1400
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.01 GPa
Tv( 56) Pressure: 0.01 GPa
Tv( 57) Pressure: 0.01 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 6.135 SECONDS
COMPUTATION TIME = 6.086 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium (Cd) (ICSD 619641) hcp
h=0 hr=element
Cd -0.87965797 +1 0.89720644 +1 0.74207163 +1
Cd -3.57112718 +1 -0.21291548 +1 2.71569057 +1
Cd 4.21443927 +1 3.97284606 +1 0.82054879 +1
Cd 1.52419784 +1 2.86049153 +1 2.79345415 +1
Cd 9.30581099 +1 7.06082655 +1 0.88432762 +1
Cd 6.61412616 +1 5.95119683 +1 2.85581083 +1
Cd -1.82401306 +1 2.51452229 +1 -1.12646596 +1
Cd -4.51599463 +1 1.40561802 +1 0.84871706 +1
Cd 3.26877253 +1 5.59124404 +1 -1.04618881 +1
Cd 0.57856252 +1 4.47906728 +1 0.92689944 +1
Cd 8.36007735 +1 8.67874895 +1 -0.98295797 +1
Cd 5.66838255 +1 7.56926075 +1 0.98968444 +1
Cd -2.76921720 +1 4.13433337 +1 -2.99410252 +1
Cd -5.46055212 +1 3.02273174 +1 -1.01984234 +1
Cd 2.32418416 +1 7.20956312 +1 -2.91397211 +1
Cd -0.36599838 +1 6.09610872 +1 -0.94116860 +1
Cd 7.41456449 +1 10.29569537 +1 -2.85083939 +1
Cd 4.72253146 +1 9.18565440 +1 -0.87720316 +1
Cd 0.75627646 +1 -1.52811148 +1 -1.47514450 +1
Cd -2.32254370 +1 -2.71251495 +1 0.60200591 +1
Cd 5.84740147 +1 1.55828879 +1 -1.41238361 +1
Cd 2.77017121 +1 0.36972000 +1 0.66718812 +1
Cd 10.94004558 +1 4.63462800 +1 -1.33344709 +1
Cd 7.86130253 +1 3.45068442 +1 0.74420089 +1
Cd -0.18919071 +1 0.08848840 +1 -3.34321583 +1
Cd -3.26839950 +1 -1.09408444 +1 -1.26599664 +1
Cd 4.90310638 +1 3.17678106 +1 -3.28022268 +1
Cd 1.82475659 +1 1.98826520 +1 -1.20085393 +1
Cd 9.99556975 +1 6.25338947 +1 -3.20133562 +1
Cd 6.91681080 +1 5.06862745 +1 -1.12401152 +1
Cd -1.13466260 +1 1.70754188 +1 -5.20989349 +1
Cd -4.21205634 +1 0.52339884 +1 -3.13455325 +1
Cd 3.95706253 +1 4.79533711 +1 -5.14799457 +1
Cd 0.87968108 +1 3.60695587 +1 -3.06862130 +1
Cd 9.04893894 +1 7.87172210 +1 -5.06919036 +1
Cd 5.97076676 +1 6.68761475 +1 -2.99175101 +1
Cd 2.00147850 +1 -4.02273027 +1 -3.59731436 +1
Cd -0.69039730 +1 -5.13447343 +1 -1.62153179 +1
Cd 7.09445635 +1 -0.93756597 +1 -3.53187614 +1
Cd 4.40503265 +1 -2.05400448 +1 -1.55318493 +1
Cd 12.18167326 +1 2.15374666 +1 -3.47462668 +1
Cd 9.49236567 +1 1.03939280 +1 -1.49393758 +1
Cd 1.05614092 +1 -2.40644381 +1 -5.46548859 +1
Cd -1.63488235 +1 -3.51607892 +1 -3.48916582 +1
Cd 6.14793392 +1 0.67921348 +1 -5.39855859 +1
Cd 3.46020540 +1 -0.43512997 +1 -3.42024211 +1
Cd 11.23666680 +1 3.77245289 +1 -5.34153764 +1
Cd 8.54771873 +1 2.65706067 +1 -3.36202458 +1
Cd 0.11005622 +1 -0.78782188 +1 -7.33143182 +1
Cd -2.58079381 +1 -1.89923132 +1 -5.35714231 +1
Cd 5.20239683 +1 2.29759594 +1 -7.26590289 +1
Cd 2.51362233 +1 1.18098675 +1 -5.28830382 +1
Cd 10.29106883 +1 5.39075974 +1 -7.21016222 +1
Cd 7.60283585 +1 4.27617999 +1 -5.22852100 +1
Tv 15.27900595 +1 9.24561484 +1 0.20472631 +1
Tv -2.83650571 +1 4.85480269 +1 -5.60391707 +1
Tv 4.48262250 +1 -7.27148724 +1 -6.65619719 +1