SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:35:25 2021
No. of days remaining = 364
Empirical Formula: Au32 Cl32 = 64 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) chloride (AuCl) (ICSD 6052)
h=-8.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -651.77947 KCAL/MOL = -2727.04531 KJ/MOL
H.o.F. per unit cell = -20.36811 KCAL, for 32 unit cells, unit cell = Au1 Cl1
TOTAL ENERGY = -30502.45966 EV
ELECTRONIC ENERGY = -92458994.37990 EV
CORE-CORE REPULSION = 92428491.92025 EV
VOLUME OF UNIT CELL = 392.102 CUBIC ANGSTROMS
DENSITY = 7.874 GRAMS/CC
A = 9.497 ANGSTROMS
B = 6.366 ANGSTROMS
C = 6.485 ANGSTROMS
ALPHA = 90.358 DEGREES
BETA = 90.122 DEGREES
GAMMA = 90.025 DEGREES
VOLUME OF CLUSTER = 1568.40963 ANGSTROMS**3 = 944.518 CM**3/MOLE
GRADIENT NORM = 4.74693 = 0.59337 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.289590 EV
HOMO LUMO ENERGIES (EV) = -9.290 -5.424
MOLECULAR WEIGHT = 7437.4240
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.00 GPa
Tv( 66) Pressure: 0.08 GPa
Tv( 67) Pressure: 0.03 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 23 MINUTES AND 4.617 SECONDS
COMPUTATION TIME = 22 MINUTES AND 56.497 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) chloride (AuCl) (ICSD 6052)
h=-8.3 hr=crc
Au 0.00015360 +1 0.43962566 +1 -0.00306802 +1
Au 3.17368145 +1 -0.11825184 +1 0.09986690 +1
Au 1.13361217 +1 -1.51469464 +1 2.55549349 +1
Au -2.12168754 +1 3.07070080 +1 0.67488435 +1
Au -3.24925278 +1 -4.82633205 +1 -2.02459090 +1
Au -0.07607587 +1 -5.42230234 +1 -2.11968016 +1
Au -2.16376247 +1 1.75523815 +1 -2.36665887 +1
Au 1.02781140 +1 -2.70321791 +1 -0.49784437 +1
Cl 1.92871072 +1 2.04270246 +1 -0.81301723 +1
Cl -1.19696325 +1 -1.68750949 +1 0.94696798 +1
Cl 2.55585508 +1 -3.49327854 +1 1.51943144 +1
Cl -1.45686587 +1 4.17354183 +1 -1.64393121 +1
Cl -1.28343373 +1 -3.07121107 +1 -2.05754115 +1
Cl -4.47479533 +1 -7.15015276 +1 -2.01418426 +1
Cl -1.45736035 +1 1.13670183 +1 2.31432992 +1
Cl 1.76376900 +1 0.54368318 +1 4.20545685 +1
Au 6.36192574 +1 0.41649713 +1 -0.16675804 +1
Au 9.54859828 +1 -0.14385958 +1 0.00954659 +1
Au 7.46678733 +1 -1.46934116 +1 2.43127960 +1
Au 4.20160803 +1 3.03827034 +1 0.51187929 +1
Au 3.10898571 +1 -4.85582348 +1 -2.27879449 +1
Au 6.28850462 +1 -5.46060113 +1 -2.32984886 +1
Au 4.21935449 +1 1.79995531 +1 -2.52169751 +1
Au 7.37946324 +1 -2.75070463 +1 -0.60521456 +1
Cl 8.32511414 +1 1.97696313 +1 -0.93848168 +1
Cl 5.18217591 +1 -1.70493715 +1 0.78054456 +1
Cl 8.29605445 +1 -3.83014612 +1 1.63699294 +1
Cl 5.55683460 +1 3.87903442 +1 -1.59653771 +1
Cl 5.03033233 +1 -3.14835640 +1 -2.16923814 +1
Cl 1.92940676 +1 -7.16152318 +1 -2.17022390 +1
Cl 4.82846432 +1 1.05833365 +1 2.15456497 +1
Cl 8.10621704 +1 0.50191024 +1 4.09063067 +1
Au 0.07253060 +1 1.76734844 +1 6.29085370 +1
Au 3.25388722 +1 1.21186372 +1 6.49287292 +1
Au 1.14026511 +1 -0.07083777 +1 8.91413382 +1
Au -2.03812590 +1 4.35275164 +1 7.03382975 +1
Au -3.15977661 +1 -3.50520849 +1 4.35257078 +1
Au 0.02515192 +1 -4.11476300 +1 4.36253776 +1
Au -2.15604013 +1 3.05702613 +1 3.98558304 +1
Au 1.14057938 +1 -1.34758871 +1 5.86883496 +1
Cl 2.03124626 +1 3.36873695 +1 5.53065551 +1
Cl -1.12789567 +1 -0.37376462 +1 7.25855671 +1
Cl 1.66305605 +1 -2.53396723 +1 8.15599855 +1
Cl -1.55086808 +1 5.52022796 +1 4.71626484 +1
Cl -1.10239813 +1 -1.79323001 +1 4.21929980 +1
Cl -4.42706439 +1 -5.85770435 +1 4.27499185 +1
Cl -1.31610458 +1 2.43041904 +1 8.65183115 +1
Cl 1.80887984 +1 1.90355659 +1 10.53440636 +1
Au 6.43411256 +1 1.70173207 +1 6.18029218 +1
Au 9.61884981 +1 1.16099819 +1 6.36091775 +1
Au 7.52481470 +1 -0.12470046 +1 8.79514082 +1
Au 4.34513064 +1 4.31296064 +1 6.85228885 +1
Au 3.21422829 +1 -3.56077847 +1 4.23745285 +1
Au 6.39710773 +1 -4.16174094 +1 4.06243186 +1
Au 4.24876379 +1 2.99891527 +1 3.81598361 +1
Au 7.44476724 +1 -1.42888994 +1 5.74689928 +1
Cl 8.38561805 +1 3.31094603 +1 5.43829995 +1
Cl 5.22611855 +1 -0.43080782 +1 7.16827348 +1
Cl 8.16940745 +1 -2.54840433 +1 8.03459124 +1
Cl 4.97560334 +1 5.42071989 +1 4.54298935 +1
Cl 5.21485411 +1 -1.83296662 +1 4.08691849 +1
Cl 1.91133745 +1 -5.84058539 +1 4.08111412 +1
Cl 4.99371580 +1 2.39691843 +1 8.49810261 +1
Cl 8.26378539 +1 1.79547623 +1 10.42220816 +1
Tv 0.01003609 +1 9.29631177 +1 -1.94245065 +1
Tv 12.72933340 +1 -0.07927097 +1 -0.28676150 +1
Tv 0.22128994 +1 2.62528340 +1 12.70004008 +1