SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 11:44:00 2021
No. of days remaining = 365
Empirical Formula: S32 Ca32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Oldhamite (CaS)
h=-115.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2808.53433 KCAL/MOL = -11750.90762 KJ/MOL
H.o.F. per unit cell = -87.76670 KCAL, for 32 unit cells, unit cell = S1 Ca1
TOTAL ENERGY = -6455.77658 EV
ELECTRONIC ENERGY = -15039542.87714 EV
CORE-CORE REPULSION = 15033087.10056 EV
VOLUME OF UNIT CELL = 181.462 CUBIC ANGSTROMS
DENSITY = 2.641 GRAMS/CC
A = 5.676 ANGSTROMS
B = 5.641 ANGSTROMS
C = 5.668 ANGSTROMS
ALPHA = 89.593 DEGREES
BETA = 89.823 DEGREES
GAMMA = 90.157 DEGREES
VOLUME OF CLUSTER = 1451.69377 ANGSTROMS**3 = 874.230 CM**3/MOLE
GRADIENT NORM = 3.96277 = 0.49535 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.387889 EV
HOMO LUMO ENERGIES (EV) = -8.388 -1.537
MOLECULAR WEIGHT = 2308.4800
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.00 GPa
Tv( 67) Pressure: -0.04 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 6 MINUTES AND 17.672 SECONDS
COMPUTATION TIME = 6 MINUTES AND 11.163 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Oldhamite (CaS)
h=-115.3 hr=crc
S -0.33059054 +1 -0.24961005 +1 -0.04114206 +1
S -4.15844363 +1 -0.03398687 +1 0.19312066 +1
S -2.13433646 +1 -3.63742611 +1 0.28147219 +1
S -2.14869925 +1 -1.21725336 +1 3.52605580 +1
Ca -1.92123251 +1 1.15780751 +1 1.57488560 +1
Ca -3.90694617 +1 -2.22788408 +1 1.73093326 +1
Ca 0.01174565 +1 -2.27385756 +1 1.55927769 +1
Ca -1.99812488 +1 -1.11764726 +1 -1.72010587 +1
S 4.02487345 +1 2.26789467 +1 3.50895895 +1
S -0.11710725 +1 2.12127299 +1 3.26267127 +1
S 1.86280743 +1 -1.24368924 +1 3.14421287 +1
S 1.84812613 +1 1.02663323 +1 6.48859374 +1
Ca 2.13032599 +1 3.56583460 +1 5.06219043 +1
Ca -0.04346601 +1 -0.02524992 +1 4.97740644 +1
Ca 4.13866938 +1 0.06431982 +1 5.08974957 +1
Ca 2.00383529 +1 1.17293935 +1 2.18939067 +1
S 3.91425266 +1 -2.27332612 +1 -3.09715141 +1
S 0.01105918 +1 -2.50945367 +1 -3.14207141 +1
S 1.77284207 +1 -5.97386142 +1 -3.30009464 +1
S 2.02784538 +1 -3.56899601 +1 0.07386481 +1
Ca 1.90372866 +1 -1.12618428 +1 -1.71377236 +1
Ca 0.10263237 +1 -4.59696479 +1 -1.56941012 +1
Ca 4.00972958 +1 -4.49131447 +1 -1.57958751 +1
Ca 2.04332271 +1 -3.37478905 +1 -4.82712009 +1
S 7.76382428 +1 0.00978879 +1 -0.02317636 +1
S 3.31801103 +1 0.45686788 +1 -0.19709124 +1
S 5.89741968 +1 -3.36713219 +1 0.16892938 +1
S 5.70717067 +1 -1.10481021 +1 3.24315271 +1
Ca 6.11340912 +1 1.17785843 +1 1.74076632 +1
Ca 3.97663355 +1 -2.40367191 +1 1.76102483 +1
Ca 8.02101513 +1 -2.22689283 +1 1.61341874 +1
Ca 6.11717643 +1 -1.19552211 +1 -1.68740155 +1
S 0.04026718 +1 4.55977544 +1 -3.05700276 +1
S -4.19109292 +1 4.45778795 +1 -3.27735484 +1
S -2.14101585 +1 1.22821867 +1 -3.17546264 +1
S -1.78174291 +1 3.41007164 +1 0.06179619 +1
Ca -1.86756338 +1 5.80135360 +1 -1.59156722 +1
Ca -3.85951151 +1 2.43322593 +1 -1.55624354 +1
Ca 0.03935623 +1 2.25648585 +1 -1.67957740 +1
Ca -1.85874001 +1 3.50153373 +1 -4.80032131 +1
S 3.92824086 +1 6.69122026 +1 -0.07144462 +1
S 0.11054220 +1 6.87647107 +1 0.10680531 +1
S 2.30586590 +1 2.28498988 +1 -0.16367600 +1
S 1.89995500 +1 5.40418153 +1 3.17658697 +1
Ca 2.11743184 +1 8.15605558 +1 1.60930635 +1
Ca -0.09639062 +1 4.72232398 +1 1.70419188 +1
Ca 4.08354694 +1 4.75761711 +1 1.72557617 +1
Ca 2.04494249 +1 5.92430416 +1 -1.69184537 +1
S 4.05978417 +1 2.18301798 +1 -6.47823795 +1
S -0.06986948 +1 2.35887929 +1 -6.61850850 +1
S 2.02498313 +1 -1.30968589 +1 -6.59524853 +1
S 1.72016684 +1 1.02761623 +1 -3.53759204 +1
Ca 2.06277917 +1 3.45694455 +1 -4.84226713 +1
Ca -0.00583895 +1 0.03292243 +1 -5.07444411 +1
Ca 3.95284839 +1 0.08164343 +1 -4.80642720 +1
Ca 2.14719412 +1 1.25616861 +1 -8.16372992 +1
S 7.72782619 +1 4.41392030 +1 -3.10902752 +1
S 3.87449612 +1 4.53588237 +1 -3.21278238 +1
S 5.86259639 +1 1.02567329 +1 -3.19456633 +1
S 5.94846758 +1 3.41439230 +1 0.34665153 +1
Ca 6.14199106 +1 5.96594753 +1 -1.65721665 +1
Ca 4.47552302 +1 2.58829569 +1 -1.71368434 +1
Ca 8.22795644 +1 2.32363412 +1 -1.64789668 +1
Ca 6.08575475 +1 3.54909943 +1 -4.96811248 +1
Tv 8.02189808 +1 4.62076621 +1 6.56886019 +1
Tv 7.95966381 +1 -4.60686425 +1 -6.53322128 +1
Tv 0.08832456 +1 9.25001350 +1 -6.55395481 +1