SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:25:48 2021
No. of days remaining = 364
Empirical Formula: H16 O32 Cs8 P8 = 64 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium dihydrogen phosphate (CsH2PO4) (ICSD 79608)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2813.08112 KCAL/MOL = -11769.93142 KJ/MOL
H.o.F. per unit cell = -351.63514 KCAL, for 8 unit cells, unit cell = H2 O4 Cs1 P1
TOTAL ENERGY = -11169.50373 EV
ELECTRONIC ENERGY = -22458365.65424 EV
CORE-CORE REPULSION = 22447196.15050 EV
VOLUME OF UNIT CELL = 248.677 CUBIC ANGSTROMS
DENSITY = 3.070 GRAMS/CC
A = 5.129 ANGSTROMS
B = 5.932 ANGSTROMS
C = 8.634 ANGSTROMS
ALPHA = 91.332 DEGREES
BETA = 108.511 DEGREES
GAMMA = 86.773 DEGREES
VOLUME OF CLUSTER = 994.70696 ANGSTROMS**3 = 599.026 CM**3/MOLE
GRADIENT NORM = 6.89210 = 0.86151 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.356078 EV
HOMO LUMO ENERGIES (EV) = -9.356 -1.772
MOLECULAR WEIGHT = 1839.1405
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.08 GPa
Tv( 66) Pressure: -0.08 GPa
Tv( 67) Pressure: -0.03 GPa
SCF CALCULATIONS = 52
WALL-CLOCK TIME = 12 MINUTES AND 2.762 SECONDS
COMPUTATION TIME = 11 MINUTES AND 54.595 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium dihydrogen phosphate (CsH2PO4) (ICSD 79608)
Cs -0.43363780 +1 0.18634240 +1 0.38008418 +1
Cs -3.29688165 +1 -2.26617559 +1 -3.68115844 +1
P -3.19163342 +1 -2.96654534 +1 0.90963787 +1
P -2.98912228 +1 2.10422771 +1 0.28504730 +1
O -3.18458496 +1 -4.36046878 +1 0.09349118 +1
O -2.82305630 +1 3.24756859 +1 1.41430574 +1
O -4.51450900 +1 -2.82711926 +1 1.57392575 +1
O -1.92899297 +1 2.34035005 +1 -0.73494897 +1
O -4.39283858 +1 2.56941555 +1 -0.34544727 +1
O -3.12234004 +1 -1.94994169 +1 -0.34702176 +1
O -1.88463171 +1 -2.83529583 +1 1.60539838 +1
O -3.16698697 +1 0.79347567 +1 0.95860731 +1
H -3.09010251 +1 -4.16419209 +1 -0.90940142 +1
H -3.55657788 +1 3.95648716 +1 1.29652781 +1
H -3.64501783 +1 -1.09879682 +1 -0.17410919 +1
H -4.80482425 +1 1.82014059 +1 -0.91717242 +1
Cs 2.97020982 +1 -1.00497585 +1 -3.29148930 +1
Cs -0.10061173 +1 -3.27781593 +1 -7.18727324 +1
P -0.60241684 +1 -3.87286402 +1 -3.41406250 +1
P -0.16238812 +1 1.09252798 +1 -4.09799102 +1
O -0.71539085 +1 -4.98309746 +1 -4.58482015 +1
O -0.28873730 +1 2.36470388 +1 -3.11341156 +1
O -1.63502865 +1 -4.22033903 +1 -2.40593571 +1
O 1.15272351 +1 1.22510452 +1 -4.77377857 +1
O -1.47747134 +1 0.93250790 +1 -4.79030320 +1
O -0.51760682 +1 -2.52082251 +1 -4.04571312 +1
O 0.85189990 +1 -4.26744027 +1 -2.86581855 +1
O -0.05369395 +1 -0.07960227 +1 -3.00141739 +1
H 0.03828894 +1 -5.67040503 +1 -4.47229150 +1
H -0.49322105 +1 2.03589335 +1 -2.16270973 +1
H -0.30051532 +1 -0.99366465 +1 -3.38889996 +1
H -2.06093976 +1 -0.21615071 +1 -5.83781785 +1
Cs 3.09773282 +1 -3.01914705 +1 4.04661684 +1
Cs 0.07670123 +1 -5.46671423 +1 -0.05861525 +1
P -0.03032291 +1 -6.23449339 +1 4.62105924 +1
P 0.54100084 +1 -1.30353090 +1 3.79541158 +1
O 0.09501208 +1 -7.56390334 +1 3.71657667 +1
O 0.76040283 +1 -0.23271516 +1 4.98693726 +1
O -1.36418846 +1 -6.27076612 +1 5.27504281 +1
O 1.53943269 +1 -1.01306196 +1 2.73224567 +1
O -0.88362714 +1 -0.74993979 +1 3.28847255 +1
O -0.08605531 +1 -5.12947032 +1 3.45500862 +1
O 1.25917478 +1 -6.08135257 +1 5.36465086 +1
O 0.34311441 +1 -2.64646476 +1 4.41193950 +1
H 0.10189451 +1 -7.28961837 +1 2.72304271 +1
H 0.00158715 +1 0.46478486 +1 4.94218218 +1
H 0.13882097 +1 -4.19612373 +1 3.80194249 +1
H -1.52670779 +1 -1.51491521 +1 3.08863235 +1
Cs 6.27934628 +1 -4.37959325 +1 0.36751226 +1
Cs 3.29407017 +1 -6.82353703 +1 -3.74007276 +1
P 2.69095467 +1 -7.18181398 +1 0.24177203 +1
P 3.10826889 +1 -2.26475033 +1 -0.46805945 +1
O 2.56989900 +1 -8.29502524 +1 -0.92039747 +1
O 3.03138809 +1 -0.96148926 +1 0.47203409 +1
O 1.64058946 +1 -7.46473192 +1 1.25321753 +1
O 4.41120388 +1 -2.18618978 +1 -1.18137883 +1
O 1.79251346 +1 -2.41940388 +1 -1.16293915 +1
O 2.84815043 +1 -5.85095176 +1 -0.41798146 +1
O 4.11307091 +1 -7.61909496 +1 0.84512490 +1
O 3.21290828 +1 -3.40800794 +1 0.65369539 +1
H 3.35524595 +1 -8.95492545 +1 -0.83789643 +1
H 2.49469120 +1 -1.14956667 +1 1.31403294 +1
H 3.03023962 +1 -4.34112841 +1 0.26428194 +1
H 1.25103015 +1 -3.53568572 +1 -2.25723401 +1
Tv 6.51791788 +1 -2.70831432 +1 -7.44280057 +1
Tv 6.58554888 +1 -6.66939317 +1 7.27365899 +1
Tv 2.90609871 +1 7.24633394 +1 3.68569673 +1