SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:29:20 2021
No. of days remaining = 364
Empirical Formula: Cd48 S48 = 96 atoms
MERS=(2,2,3) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Greenockite (CdS)
H=-38.7 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1911.15006 KCAL/MOL = -7996.25184 KJ/MOL
H.o.F. per unit cell = -39.81563 KCAL, for 48 unit cells, unit cell = Cd1 S1
TOTAL ENERGY = -9947.03967 EV
ELECTRONIC ENERGY = -20455724.94048 EV
CORE-CORE REPULSION = 20445777.90081 EV
VOLUME OF UNIT CELL = 206.099 CUBIC ANGSTROMS
DENSITY = 4.656 GRAMS/CC
A = 6.802 ANGSTROMS
B = 7.235 ANGSTROMS
C = 4.188 ANGSTROMS
ALPHA = 89.958 DEGREES
BETA = 90.036 DEGREES
GAMMA = 89.987 DEGREES
VOLUME OF CLUSTER = 2473.19365 ANGSTROMS**3 = 1489.391 CM**3/MOLE
GRADIENT NORM = 2.90828 = 0.29683 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.137642 EV
HOMO LUMO ENERGIES (EV) = -9.138 -2.639
MOLECULAR WEIGHT = 6934.5600
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.01 GPa
Tv( 98) Pressure: -0.02 GPa
Tv( 99) Pressure: 0.01 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 6 MINUTES AND 32.898 SECONDS
COMPUTATION TIME = 6 MINUTES AND 30.457 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,3) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Greenockite (CdS)
H=-38.7 hr=crc05
Cd 0.06860151 +1 0.02246056 +1 -0.01154221 +1
S 4.97479252 +1 -0.00970878 +1 0.05085407 +1
S -2.14647992 +1 1.28982371 +1 0.03877934 +1
Cd -3.50308842 +1 0.53069536 +1 2.06822597 +1
S 1.39304816 +1 0.51197820 +1 2.12696108 +1
Cd 0.03438832 +1 -0.24695553 +1 4.15488673 +1
Cd 3.60556022 +1 -0.75716446 +1 2.07474057 +1
S 1.43607152 +1 0.77063969 +1 -2.03675668 +1
Cd -3.55798664 +1 -1.98625403 +1 5.38463765 +1
S 1.34878002 +1 -2.01410881 +1 5.44350674 +1
S -5.77252626 +1 -0.71926816 +1 5.43153992 +1
Cd -7.12542906 +1 -1.47637045 +1 7.46373211 +1
S -2.23105907 +1 -1.49626372 +1 7.52114902 +1
Cd -3.58518933 +1 -2.25762089 +1 9.55061607 +1
Cd -0.01878596 +1 -2.76427770 +1 7.46777951 +1
S -2.19000465 +1 -1.23651942 +1 3.35822787 +1
Cd -5.23450876 +1 4.58213449 +1 -1.87448993 +1
S -0.32843372 +1 4.55457044 +1 -1.81091099 +1
S -7.44945439 +1 5.84749420 +1 -1.82400014 +1
Cd -8.80588970 +1 5.08994830 +1 0.20538633 +1
S -3.91034892 +1 5.07174863 +1 0.26383709 +1
Cd -5.26540415 +1 4.31257060 +1 2.29400565 +1
Cd -1.69519374 +1 3.80495074 +1 0.21428415 +1
S -3.86595798 +1 5.33053311 +1 -3.89900772 +1
Cd -8.85795188 +1 2.57311159 +1 3.51956500 +1
S -3.95157291 +1 2.54670605 +1 3.58422596 +1
S -11.07200088 +1 3.84016170 +1 3.56806373 +1
Cd -12.42441694 +1 3.08228301 +1 5.59948069 +1
S -7.53436304 +1 3.06517558 +1 5.65745029 +1
Cd -8.88897296 +1 2.30660348 +1 7.68830527 +1
Cd -5.32124760 +1 1.79561779 +1 5.60821201 +1
S -7.49008489 +1 3.32425531 +1 1.49474200 +1
Cd -1.71000833 +1 -2.98304701 +1 -2.32490907 +1
S 3.19825565 +1 -3.01266952 +1 -2.26332328 +1
S -3.92484519 +1 -1.71636737 +1 -2.27635600 +1
Cd -5.28106444 +1 -2.47592814 +1 -0.24616083 +1
S -0.38423625 +1 -2.49326775 +1 -0.18775130 +1
Cd -1.74140122 +1 -3.25175410 +1 1.84238761 +1
Cd 1.82993868 +1 -3.75983752 +1 -0.23891923 +1
S -0.34107376 +1 -2.23649062 +1 -4.35120379 +1
Cd -5.33317477 +1 -4.99182187 +1 3.06836430 +1
S -0.42662281 +1 -5.02006992 +1 3.13050688 +1
S -7.54860981 +1 -3.72540320 +1 3.11676736 +1
Cd -8.90180227 +1 -4.48356015 +1 5.14919889 +1
S -4.00903811 +1 -4.50191431 +1 5.20679433 +1
Cd -5.36339756 +1 -5.26122386 +1 7.23777434 +1
Cd -1.79658584 +1 -5.77008900 +1 5.15493155 +1
S -3.96493818 +1 -4.24203817 +1 1.04232153 +1
Cd -7.01166427 +1 1.57748189 +1 -4.18893833 +1
S -2.10319838 +1 1.54766598 +1 -4.12409134 +1
S -9.22600884 +1 2.84452864 +1 -4.13796495 +1
Cd -10.58234263 +1 2.08470696 +1 -2.10846347 +1
S -5.68697219 +1 2.06692110 +1 -2.05110686 +1
Cd -7.04296923 +1 1.30845106 +1 -0.02099813 +1
Cd -3.47180526 +1 0.79887889 +1 -2.09881553 +1
S -5.64308113 +1 2.32576353 +1 -6.21416303 +1
Cd -10.63394945 +1 -0.43082214 +1 1.20593379 +1
S -5.72803187 +1 -0.45813179 +1 1.26836585 +1
S -12.84930604 +1 0.83504020 +1 1.25508316 +1
Cd -14.20288911 +1 0.07867476 +1 3.28563921 +1
S -9.31047712 +1 0.05834282 +1 3.34418971 +1
Cd -10.66467667 +1 -0.70107238 +1 5.37576976 +1
Cd -7.09645523 +1 -1.21028721 +1 3.29292785 +1
S -9.26675456 +1 0.31836957 +1 -0.82025671 +1
Cd -3.48453022 +1 -5.98696992 +1 -4.64142354 +1
S 1.42186907 +1 -6.01740733 +1 -4.57792833 +1
S -5.70028701 +1 -4.72057693 +1 -4.59106035 +1
Cd -7.05579803 +1 -5.48029672 +1 -2.56167470 +1
S -2.16097370 +1 -5.49813907 +1 -2.50241876 +1
Cd -3.51765865 +1 -6.25874614 +1 -0.47287264 +1
Cd 0.05319880 +1 -6.76487497 +1 -2.55354648 +1
S -2.11762419 +1 -5.23991941 +1 -6.66729203 +1
Cd -7.10985446 +1 -7.99534903 +1 0.75460867 +1
S -2.20215125 +1 -8.02550367 +1 0.81509215 +1
S -9.32519358 +1 -6.72956029 +1 0.80283463 +1
Cd -10.67928776 +1 -7.48705054 +1 2.83295221 +1
S -5.78419363 +1 -7.50696696 +1 2.89212148 +1
Cd -7.13984751 +1 -8.26634693 +1 4.92146804 +1
Cd -3.57063675 +1 -8.77500471 +1 2.83997163 +1
S -5.74189989 +1 -7.24672740 +1 -1.27170532 +1
Cd -8.78820788 +1 -1.42774420 +1 -6.50418414 +1
S -3.88070077 +1 -1.45624177 +1 -6.44018059 +1
S -11.00148469 +1 -0.16009982 +1 -6.45409367 +1
Cd -12.35860341 +1 -0.91941680 +1 -4.42693333 +1
S -7.46459097 +1 -0.93742960 +1 -4.36590982 +1
Cd -8.82010280 +1 -1.69806772 +1 -2.33656745 +1
Cd -5.24923219 +1 -2.20499746 +1 -4.41474485 +1
S -7.42002816 +1 -0.67759003 +1 -8.52873750 +1
Cd -12.41251159 +1 -3.43466083 +1 -1.11043315 +1
S -7.50554943 +1 -3.46399770 +1 -1.04596872 +1
S -14.62742237 +1 -2.16972969 +1 -1.05955812 +1
Cd -15.98068367 +1 -2.92613592 +1 0.97133933 +1
S -11.08782971 +1 -2.94559499 +1 1.02850367 +1
Cd -12.44140173 +1 -3.70467857 +1 3.05921438 +1
Cd -8.87461511 +1 -4.21472080 +1 0.97894432 +1
S -11.04409677 +1 -2.68531049 +1 -3.13570869 +1
Tv -7.24741432 +1 -4.01540269 +1 10.79034750 +1
Tv -10.60105927 +1 9.11950148 +1 -3.72243155 +1
Tv -5.32814276 +1 -9.01296176 +1 -6.94268349 +1