SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:13:04 2021
No. of days remaining = 364
Empirical Formula: H4 O36 In4 P8 B4 Rb4 = 60 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3326.85362 KCAL/MOL = -13919.55554 KJ/MOL
H.o.F. per unit cell = -831.71340 KCAL, for 4 unit cells, unit cell = H1 O9 In1 P2 B1 Rb1
TOTAL ENERGY = -12635.95720 EV
ELECTRONIC ENERGY = -28631794.90926 EV
CORE-CORE REPULSION = 28619158.95206 EV
VOLUME OF UNIT CELL = 774.800 CUBIC ANGSTROMS
DENSITY = 3.584 GRAMS/CC
A = 10.418 ANGSTROMS
B = 8.266 ANGSTROMS
C = 9.105 ANGSTROMS
ALPHA = 94.186 DEGREES
BETA = 91.876 DEGREES
GAMMA = 82.366 DEGREES
GRADIENT NORM = 21.48762 = 2.77404 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 7.633197 EV
HOMO LUMO ENERGIES (EV) = -7.633 -1.888
MOLECULAR WEIGHT = 1672.1913
Pressure required to constrain translation vectors
Tv( 61) Pressure: -0.18 GPa
Tv( 62) Pressure: 0.11 GPa
Tv( 63) Pressure: -0.31 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 4 MINUTES AND 4.539 SECONDS
COMPUTATION TIME = 3 MINUTES AND 56.794 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI
In 0.03241301 +1 0.00540447 +1 0.20591026 +1
P 5.82025023 +1 -7.09110990 +1 -6.19777241 +1
P 2.73645377 +1 -2.63556297 +1 -6.28821990 +1
B 4.11603607 +1 -4.90377497 +1 -5.50096952 +1
O 6.59703854 +1 -7.08844134 +1 -4.87753055 +1
O 4.59666505 +1 -8.02355584 +1 -6.07266527 +1
O 2.88355379 +1 -1.69304749 +1 -7.45844755 +1
O 1.39155982 +1 -3.31409303 +1 -6.27852659 +1
O 6.70776138 +1 -7.45332031 +1 -7.36066835 +1
O 2.79266600 +1 -5.65109028 +1 -5.64658709 +1
O 3.97570333 +1 -3.60860928 +1 -6.27214848 +1
O 5.07392533 +1 -5.70993048 +1 -6.40727258 +1
O 4.54787418 +1 -4.83456746 +1 -4.07770573 +1
H 2.77257619 +1 -6.52816168 +1 -5.24141406 +1
In -1.05800777 +1 1.79723797 +1 -4.50430473 +1
In -4.01473088 +1 -1.72161300 +1 -1.99287881 +1
In -2.92272401 +1 -3.50342615 +1 2.72187901 +1
P 1.54094982 +1 0.52038727 +1 -2.88392319 +1
P 4.62249764 +1 -3.92304712 +1 -2.77731924 +1
B 3.27259634 +1 -1.64381372 +1 -3.58383746 +1
O 0.76693067 +1 0.52453230 +1 -4.20328627 +1
O 2.75850980 +1 1.47073317 +1 -2.98898979 +1
O -0.19183369 +1 -2.02936369 +1 -0.45561922 +1
O 1.64432689 +1 -11.51414071 +1 -3.53209550 +1
O 4.42203941 +1 -4.85863855 +1 -1.60526921 +1
O -0.03226612 +1 -5.19061124 +1 -4.90795233 +1
O 1.53586621 +1 -8.34240709 +1 0.96078545 +1
O 5.96748023 +1 -3.24471202 +1 -2.76338764 +1
O 0.65054311 +1 0.86487736 +1 -1.71647224 +1
O 4.56278737 +1 -0.85610071 +1 -3.38524146 +1
O 3.38878635 +1 -2.94944670 +1 -2.83576963 +1
O 2.29163620 +1 -0.85665115 +1 -2.68331622 +1
O 2.83107076 +1 -1.72322547 +1 -4.99916542 +1
H 4.51029186 +1 0.08464471 +1 -3.64676124 +1
P 2.85759890 +1 -10.55955988 +1 -3.62285031 +1
P -0.22610448 +1 -6.10832506 +1 -3.72256129 +1
B 1.12923974 +1 -8.38284907 +1 -2.92189596 +1
O 3.62778695 +1 -10.57836752 +1 -2.29753014 +1
O -1.57061574 +1 -6.79135426 +1 -3.73295804 +1
O 3.77541256 +1 -10.87701592 +1 -4.77635402 +1
O -0.17840242 +1 -9.14497624 +1 -3.09573503 +1
O 1.01172548 +1 -7.07471721 +1 -3.66039674 +1
O 2.10078975 +1 -9.18036732 +1 -3.81518462 +1
O 1.56016216 +1 -8.32295605 +1 -1.49888034 +1
H -0.16157084 +1 -10.06089494 +1 -2.76413043 +1
P -1.42411668 +1 -2.95386558 +1 -0.30589626 +1
P 1.67488384 +1 -7.40403542 +1 -0.22071619 +1
B 0.28885525 +1 -5.12820730 +1 -0.99762334 +1
O -2.20735404 +1 -2.97652430 +1 -1.61808786 +1
O 3.02477645 +1 -6.73183517 +1 -0.24227097 +1
O -2.28051808 +1 -2.55163063 +1 0.87052131 +1
O 1.59295994 +1 -4.34375556 +1 -0.84510637 +1
O 0.45160795 +1 -6.41490931 +1 -0.21765879 +1
O -0.68377334 +1 -4.33812110 +1 -0.08334895 +1
O -0.15039948 +1 -5.20361998 +1 -2.41676690 +1
H 1.57940117 +1 -3.44261989 +1 -1.19307238 +1
Rb -4.36972637 +1 0.89764533 +1 1.75074629 +1
Rb -1.44811674 +1 4.41466617 +1 -0.76080099 +1
Rb 0.39860446 +1 -2.62940552 +1 -3.53082405 +1
Rb -2.51621445 +1 -6.14881177 +1 -1.01150495 +1
Tv 5.87023662 +1 7.00453268 +1 -5.00018003 +1
Tv 7.38087847 +1 -2.81469608 +1 2.43438683 +1
Tv -1.00516403 +1 5.51868345 +1 7.17170169 +1