SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:22:45 2021
No. of days remaining = 364
Empirical Formula: Au36 I36 = 72 atoms
MERS=(1,3,3) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) iodide (AuI) (ICSD 24619)
h=0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -44.66113 KCAL/MOL = -186.86219 KJ/MOL
H.o.F. per unit cell = -1.24059 KCAL, for 36 unit cells, unit cell = Au1 I1
TOTAL ENERGY = -32752.86434 EV
ELECTRONIC ENERGY = -53308764.91927 EV
CORE-CORE REPULSION = 53276012.05493 EV
VOLUME OF UNIT CELL = 347.378 CUBIC ANGSTROMS
DENSITY = 6.193 GRAMS/CC
A = 22.254 ANGSTROMS
B = 3.989 ANGSTROMS
C = 3.990 ANGSTROMS
ALPHA = 89.982 DEGREES
BETA = 90.915 DEGREES
GAMMA = 78.801 DEGREES
VOLUME OF CLUSTER = 3126.39981 ANGSTROMS**3 = 1882.761 CM**3/MOLE
GRADIENT NORM = 4.84562 = 0.57106 PER ATOM
NO. OF FILLED LEVELS = 324
IONIZATION POTENTIAL = 8.083161 EV
HOMO LUMO ENERGIES (EV) = -8.083 -4.338
MOLECULAR WEIGHT = 11659.3560
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.01 GPa
Tv( 74) Pressure: -0.00 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 53
WALL-CLOCK TIME = 1 HOUR 3 MINUTES AND 16.524 SECONDS
COMPUTATION TIME = 1 HOUR 2 MINUTES AND 51.707 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) iodide (AuI) (ICSD 24619)
h=0 hr=crc
Au 1.33929467 +1 0.09442934 +1 0.25945116 +1
Au -9.33404894 +1 -1.58313092 +1 -0.98287506 +1
Au -8.78397253 +1 -3.94407380 +1 -4.23798311 +1
Au 2.97087281 +1 1.00941697 +1 3.06237295 +1
I 6.63904560 +1 1.27955861 +1 -1.39857006 +1
I -12.11742445 +1 -1.50719418 +1 -1.69486424 +1
I -1.53807594 +1 -0.09980699 +1 0.13636264 +1
I -4.30365518 +1 -0.27914819 +1 -3.36755012 +1
Au 2.58620098 +1 5.74808990 +1 -1.93801965 +1
Au -8.70699653 +1 1.74851411 +1 -4.70071207 +1
Au -7.09086235 +1 -1.07076614 +1 -3.42264982 +1
Au 2.28605065 +1 3.73319322 +1 1.03907331 +1
I 6.13811862 +1 4.16739381 +1 -4.11593875 +1
I -11.57030534 +1 1.45247137 +1 -4.41800493 +1
I -1.22011846 +1 2.85274860 +1 -2.46035034 +1
I -4.41321298 +1 2.34859211 +1 -6.37457942 +1
Au 1.44895916 +1 6.74058336 +1 -5.09760383 +1
Au -6.82870086 +1 4.59509577 +1 -9.73397975 +1
Au -7.02193643 +1 1.99164226 +1 -7.60822674 +1
Au 1.22437794 +1 8.96336389 +1 -2.33343663 +1
I 6.92005901 +1 7.03126290 +1 -6.83535190 +1
I -11.42438847 +1 4.16339949 +1 -7.30704924 +1
I -1.30558751 +1 5.83437575 +1 -5.13201988 +1
I -4.17689688 +1 5.40043672 +1 -8.91311279 +1
Au 4.09249320 +1 0.09161414 +1 -1.85655700 +1
Au -5.94089040 +1 -3.50510202 +1 -5.80011304 +1
Au -5.98872583 +1 -6.37036586 +1 -3.90822647 +1
Au 3.91843768 +1 -1.86744185 +1 1.02620721 +1
I 7.21058963 +1 -1.41923212 +1 -4.44479951 +1
I -11.61104644 +1 -4.19840504 +1 -4.60235224 +1
I -0.92229502 +1 -2.63683100 +1 -2.88804938 +1
I -3.16611106 +1 -2.96416872 +1 -6.18934184 +1
Au 2.40880339 +1 0.50018921 +1 -4.81398094 +1
Au -8.16184357 +1 -1.09545598 +1 -6.65529613 +1
Au -7.56030100 +1 -3.69581524 +1 -8.79533801 +1
Au 1.65168067 +1 2.48243118 +1 -2.13746038 +1
I 6.90346968 +1 1.59173979 +1 -7.08122832 +1
I -10.99364207 +1 -1.28306883 +1 -7.26110215 +1
I -0.42270863 +1 0.35750949 +1 -5.50107226 +1
I -3.50584595 +1 -0.36619848 +1 -9.16745576 +1
Au 1.72991374 +1 4.52761861 +1 -7.78037947 +1
Au -8.58312980 +1 1.75826064 +1 -10.64905447 +1
Au -6.34863286 +1 -0.61060034 +1 -9.71564118 +1
Au 3.31878497 +1 3.93178993 +1 -4.78788738 +1
I 7.38594262 +1 4.36637257 +1 -9.84518627 +1
I -11.36418846 +1 1.34475600 +1 -10.23285187 +1
I -0.79048553 +1 3.25013707 +1 -8.22069493 +1
I -3.02181417 +1 2.68535037 +1 -11.68979639 +1
Au 2.81602024 +1 -5.12813470 +1 -4.45485338 +1
Au -7.85035279 +1 -6.34132743 +1 -6.70878203 +1
Au -5.29224163 +1 -8.48749652 +1 -6.74514241 +1
Au 1.84711371 +1 -2.22752422 +1 -2.35435239 +1
I 7.56085323 +1 -4.28211884 +1 -7.15245369 +1
I -10.60364734 +1 -6.94022001 +1 -7.36084562 +1
I 0.22322599 +1 -5.29528478 +1 -5.70729187 +1
I -2.97362997 +1 -5.98355804 +1 -8.87485575 +1
Au 3.20615567 +1 -1.27576962 +1 -7.68580801 +1
Au -5.72277116 +1 -3.44851587 +1 -11.60141591 +1
Au -5.72100742 +1 -6.54901796 +1 -9.63762292 +1
Au 4.44223187 +1 -2.22095751 +1 -4.53639294 +1
I 7.57797984 +1 -1.30939047 +1 -9.77068465 +1
I -10.17971824 +1 -4.03580590 +1 -10.01937504 +1
I 0.55827362 +1 -2.24454184 +1 -8.34610855 +1
I -2.83553173 +1 -3.28669672 +1 -11.78361177 +1
Au 4.50026722 +1 4.26703794 +1 -9.89479848 +1
Au -7.50701155 +1 -0.70112599 +1 -12.93403830 +1
Au -6.31289452 +1 -3.30352754 +1 -15.01124953 +1
Au 4.04063812 +1 1.98576989 +1 -7.46500107 +1
I 8.20989592 +1 1.57998834 +1 -12.56082658 +1
I -10.32401681 +1 -1.37650945 +1 -13.04093665 +1
I 0.71575793 +1 0.70443924 +1 -10.99228059 +1
I -2.33354229 +1 -0.18284156 +1 -14.33348291 +1
Tv 21.39014604 +1 6.11096385 +1 0.59977689 +1
Tv 0.20178746 +1 8.57656583 +1 -8.34315981 +1
Tv 2.38031904 +1 -8.20529275 +1 -8.38254248 +1