SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:51:20 2021
No. of days remaining = 365
Empirical Formula: F96 Rh16 = 112 atoms
UHF MS=24 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(vi) hexafluoride (RhF6) (ICSD 1300606)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -57.42231 KCAL/MOL = -240.25495 KJ/MOL
H.o.F. per unit cell = -3.58889 KCAL, for 16 unit cells, unit cell = F6 Rh1
TOTAL ENERGY = -50950.52857 EV
ELECTRONIC ENERGY = -72279945.87698 EV
CORE-CORE REPULSION = 72228995.34841 EV
VOLUME OF UNIT CELL = 334.077 CUBIC ANGSTROMS
DENSITY = 2.156 GRAMS/CC
A = 6.987 ANGSTROMS
B = 6.986 ANGSTROMS
C = 7.114 ANGSTROMS
ALPHA = 99.498 DEGREES
BETA = 99.676 DEGREES
GAMMA = 80.329 DEGREES
VOLUME OF CLUSTER = 2672.61202 ANGSTROMS**3 = 1609.483 CM**3/MOLE
GRADIENT NORM = 6.89377 = 0.65140 PER ATOM
(SZ) = 24.000000
(S**2) = 600.112882
NO. OF ALPHA ELECTRONS = 432
NO. OF BETA ELECTRONS = 384
IONIZATION POTENTIAL = 12.138719 EV
ALPHA SOMO LUMO (EV) = -12.139 -1.806
BETA SOMO LUMO (EV) = -13.767 -3.660
MOLECULAR WEIGHT = 3470.3344
Pressure required to constrain translation vectors
Tv( 113) Pressure: -0.02 GPa
Tv( 114) Pressure: -0.01 GPa
Tv( 115) Pressure: 0.01 GPa
SCF CALCULATIONS = 53
WALL-CLOCK TIME = 20 MINUTES AND 56.594 SECONDS
COMPUTATION TIME = 20 MINUTES AND 36.618 SECONDS
FINAL GEOMETRY OBTAINED
UHF MS=24 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(vi) hexafluoride (RhF6) (ICSD 1300606)
F -0.74628385 +1 0.10605366 +1 0.39473377 +1
F -4.07083772 +1 -0.15572869 +1 -0.28157711 +1
F -2.52151582 +1 1.59485180 +1 -0.00355801 +1
F -2.40352943 +1 -1.81064239 +1 0.18176830 +1
F -2.15627081 +1 -0.16251281 +1 -1.62995027 +1
F -2.85737934 +1 -0.01353405 +1 1.69565286 +1
F 1.67658243 +1 -1.38345262 +1 1.81289151 +1
F -0.58123230 +1 -3.60045070 +1 3.08272122 +1
F -0.85677270 +1 -1.46063336 +1 2.10445594 +1
F 1.72815887 +1 -3.53833540 +1 2.87523197 +1
F 0.34874100 +1 -3.14777275 +1 0.94209486 +1
F 0.59587497 +1 -1.79480144 +1 4.04836251 +1
Rh -2.40715334 +1 -0.11695185 +1 0.06553557 +1
Rh 0.50114770 +1 -2.43471575 +1 2.48422581 +1
F -1.62288583 +1 3.69749750 +1 1.29893737 +1
F -2.70943358 +1 6.28534961 +1 -0.62945950 +1
F -0.62590280 +1 5.62013484 +1 0.24082110 +1
F -3.78055563 +1 4.34585035 +1 0.26695575 +1
F -1.78898628 +1 4.05214323 +1 -1.12181052 +1
F -2.54069592 +1 5.84867192 +1 1.66569424 +1
F 2.04611123 +1 2.73235667 +1 2.84642373 +1
F -1.26062715 +1 1.91409328 +1 2.95700573 +1
F -0.01668502 +1 3.93305558 +1 3.08616225 +1
F 0.65026236 +1 0.58840824 +1 2.91885807 +1
F 0.36725879 +1 2.22507531 +1 1.17036901 +1
F 0.49827573 +1 2.21716546 +1 4.56609725 +1
Rh -2.18872971 +1 4.94407861 +1 0.27117117 +1
Rh 0.39254245 +1 2.29717814 +1 2.86392723 +1
F -1.23224556 +1 0.27468688 +1 -4.19515559 +1
F -4.03284438 +1 -1.08304430 +1 -5.59889776 +1
F -2.56640305 +1 0.64833400 +1 -6.15192259 +1
F -2.89488846 +1 -1.57765774 +1 -3.59496357 +1
F -1.76575227 +1 -1.54483996 +1 -5.78746593 +1
F -3.61877437 +1 0.69171235 +1 -4.02743123 +1
F 1.74457868 +1 -1.30316143 +1 -2.88364682 +1
F -0.37385587 +1 -3.90320007 +1 -2.26944956 +1
F -0.30801159 +1 -1.73776274 +1 -1.29288837 +1
F 1.33978060 +1 -3.45963956 +1 -3.72436278 +1
F -0.50239370 +1 -1.95472092 +1 -3.66329148 +1
F 1.68249818 +1 -3.19639500 +1 -1.36894527 +1
Rh -2.65110850 +1 -0.44204410 +1 -4.84010028 +1
Rh 0.61085101 +1 -2.53584840 +1 -2.49922052 +1
F -0.98305271 +1 5.69209880 +1 -5.05211525 +1
F -4.12886042 +1 4.44482530 +1 -4.71358679 +1
F -3.14172739 +1 6.59413530 +1 -5.08270613 +1
F -1.91495589 +1 3.43587251 +1 -4.69512239 +1
F -2.62193355 +1 4.81204195 +1 -6.51934475 +1
F -2.51014173 +1 5.32285222 +1 -3.15772056 +1
F 1.93431871 +1 3.04465025 +1 -2.93953970 +1
F -1.33980337 +1 2.11787917 +1 -2.60716380 +1
F -0.22345006 +1 4.03632702 +1 -3.21440185 +1
F 0.53797349 +1 0.83428059 +1 -2.30298848 +1
F 0.46954609 +1 2.03717142 +1 -4.42810270 +1
F 0.41727516 +1 2.93141486 +1 -1.15414307 +1
Rh -2.52714123 +1 5.02959611 +1 -4.83706418 +1
Rh 0.31763088 +1 2.46529975 +1 -2.79000265 +1
F 4.65417783 +1 1.04391845 +1 0.03734610 +1
F 1.88549193 +1 -0.87334077 +1 -0.47874239 +1
F 2.54378558 +1 1.31349636 +1 -1.10891916 +1
F 3.92374292 +1 -1.05357062 +1 0.91505735 +1
F 3.98688919 +1 -0.65363738 +1 -1.41403242 +1
F 2.44902837 +1 0.88692479 +1 1.21233481 +1
F 7.36821482 +1 -3.05369556 +1 1.93140979 +1
F 4.28038055 +1 -2.27493611 +1 3.11483682 +1
F 6.06182495 +1 -0.99111983 +1 2.01536315 +1
F 5.70735068 +1 -4.18398799 +1 3.16549897 +1
F 5.16574440 +1 -3.23802740 +1 1.07219097 +1
F 6.51725917 +1 -2.17805734 +1 4.00630812 +1
Rh 3.22225643 +1 0.12989500 +1 -0.09342520 +1
Rh 5.83622390 +1 -2.61664776 +1 2.50848437 +1
F 4.37749634 +1 5.29284140 +1 -0.45506068 +1
F 1.51802557 +1 4.42043693 +1 1.18169091 +1
F 2.48921216 +1 6.50706341 +1 0.28177445 +1
F 3.34332844 +1 3.19391129 +1 0.30366693 +1
F 2.08326291 +1 4.72381899 +1 -1.12970637 +1
F 3.60178728 +1 5.24657705 +1 1.85267725 +1
F 6.90070869 +1 1.85881801 +1 0.97967166 +1
F 5.72289594 +1 3.17610068 +1 3.87790355 +1
F 7.62265228 +1 3.45258002 +1 2.53941472 +1
F 4.83691751 +1 1.49855973 +1 2.34972010 +1
F 5.39714531 +1 3.71046412 +1 1.56762515 +1
F 6.97351759 +1 1.27039334 +1 3.34782358 +1
Rh 2.94180693 +1 4.86702264 +1 0.33251376 +1
Rh 6.23390295 +1 2.47971860 +1 2.41359965 +1
F 4.83131040 +1 0.87933540 +1 -4.74369300 +1
F 1.96747224 +1 -0.85934147 +1 -5.32857790 +1
F 2.81563180 +1 1.23885988 +1 -6.11706902 +1
F 3.98443656 +1 -1.25877687 +1 -4.11734430 +1
F 4.06346852 +1 -0.65818916 +1 -6.38195842 +1
F 2.53497391 +1 0.86884416 +1 -3.74813902 +1
F 7.69535448 +1 -2.45513016 +1 -2.62966905 +1
F 4.33987071 +1 -2.92401611 +1 -2.39582374 +1
F 5.99052481 +1 -0.88069113 +1 -2.98498931 +1
F 6.26335329 +1 -4.18186969 +1 -2.15663330 +1
F 5.95197972 +1 -2.97378481 +1 -4.20955076 +1
F 6.05475864 +1 -2.09475604 +1 -0.91915221 +1
Rh 3.35886788 +1 0.06822372 +1 -5.01342612 +1
Rh 5.99259556 +1 -2.54874119 +1 -2.56699876 +1
F 5.06509864 +1 5.15785369 +1 -5.09574295 +1
F 1.74658076 +1 4.47245055 +1 -4.80273227 +1
F 3.06972322 +1 6.41337411 +1 -5.17044154 +1
F 3.72002274 +1 3.08146992 +1 -4.76654721 +1
F 3.34941987 +1 4.57866750 +1 -6.55486610 +1
F 3.49483615 +1 5.19477966 +1 -3.21379970 +1
F 7.69078879 +1 3.47454798 +1 -2.30243219 +1
F 4.92759969 +1 1.47928381 +1 -2.39455642 +1
F 5.45230412 +1 3.65279412 +1 -3.24807674 +1
F 7.18945421 +1 1.17698817 +1 -1.67558286 +1
F 6.97346715 +1 1.93950453 +1 -3.92793226 +1
F 5.86615112 +1 3.09998855 +1 -0.93661033 +1
Rh 3.42357092 +1 4.77538317 +1 -4.86478787 +1
Rh 6.35385645 +1 2.43391929 +1 -2.43350039 +1
Tv -0.01922497 +1 13.95719529 +1 -0.68655238 +1
Tv -0.13754237 +1 1.66761212 +1 -13.87178825 +1
Tv 13.90731909 +1 -2.27890233 +1 1.95292947 +1