SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 21:55:53 2021
No. of days remaining = 365
Empirical Formula: H27 Na27 F54 = 108 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium hydrogen fluoride (NaHF2) (ICSD 415006)
h=-220.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5023.26336 KCAL/MOL = -21017.33391 KJ/MOL
H.o.F. per unit cell = -186.04679 KCAL, for 27 unit cells, unit cell = H1 Na1 F2
TOTAL ENERGY = -25793.19182 EV
ELECTRONIC ENERGY = -49322110.59344 EV
CORE-CORE REPULSION = 49296317.40162 EV
VOLUME OF UNIT CELL = 211.169 CUBIC ANGSTROMS
DENSITY = 1.462 GRAMS/CC
A = 18.407 ANGSTROMS
B = 3.645 ANGSTROMS
C = 3.642 ANGSTROMS
ALPHA = 119.981 DEGREES
BETA = 90.245 DEGREES
GAMMA = 86.547 DEGREES
VOLUME OF CLUSTER = 1900.51744 ANGSTROMS**3 = 1144.518 CM**3/MOLE
GRADIENT NORM = 3.74397 = 0.36026 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 12.184329 EV
HOMO LUMO ENERGIES (EV) = -12.184 2.931
MOLECULAR WEIGHT = 1673.8507
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.05 GPa
Tv( 110) Pressure: -0.04 GPa
Tv( 111) Pressure: 0.01 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 17.125 SECONDS
COMPUTATION TIME = 1 MINUTE AND 15.765 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium hydrogen fluoride (NaHF2) (ICSD 415006)
h=-220.0 hr=crc
Na 1.47511130 +1 0.59097765 +1 0.72255967 +1
Na -10.37359648 +1 -3.82344277 +1 -0.31478121 +1
Na -5.07079326 +1 0.17324504 +1 0.19822167 +1
F -9.42254424 +1 -3.49175260 +1 -2.20994085 +1
F -6.17077367 +1 -2.24537339 +1 -1.29356062 +1
F -4.33918266 +1 -1.51416132 +1 1.31058040 +1
F -1.34488322 +1 -0.65236721 +1 2.83898930 +1
F -0.13102909 +1 1.77165476 +1 1.55919079 +1
F 2.18571554 +1 3.15607279 +1 2.10099173 +1
H -6.98935826 +1 -2.56917044 +1 -1.48402024 +1
H -1.84076520 +1 -0.61335770 +1 2.08823996 +1
H 2.98751967 +1 3.37161479 +1 2.45330546 +1
Na 1.34294821 +1 2.55680395 +1 -2.38585227 +1
Na -10.10159470 +1 -1.78641813 +1 -3.34138175 +1
Na -5.08242429 +1 2.08254395 +1 -2.88813183 +1
F -9.38635158 +1 -1.51322236 +1 -5.35464493 +1
F -6.15848117 +1 -0.29414467 +1 -4.46384212 +1
F -4.26254519 +1 0.42755985 +1 -1.78010005 +1
F -1.29932856 +1 1.99753518 +1 -1.39511394 +1
F 0.76717288 +1 4.27877560 +1 -1.22526124 +1
F 4.04979572 +1 4.76488170 +1 -1.08615334 +1
H -6.98628641 +1 -0.55478194 +1 -4.70641575 +1
H -1.86894598 +1 1.30439332 +1 -1.30896461 +1
H 3.39107600 +1 5.18337788 +1 -0.63858930 +1
Na 1.26469293 +1 4.46690081 +1 -5.48429194 +1
Na -10.30343342 +1 0.06943163 +1 -6.49539884 +1
Na -5.13546317 +1 3.98593181 +1 -6.00552307 +1
F -9.79811980 +1 0.13327201 +1 -8.59506058 +1
F -6.15929147 +1 1.36167944 +1 -7.64214709 +1
F -4.30141478 +1 2.35907886 +1 -4.87262958 +1
F -0.99700176 +1 3.59751713 +1 -3.96154717 +1
F 0.96082684 +1 6.26296862 +1 -4.37418806 +1
F 4.02750758 +1 7.37949098 +1 -4.42177268 +1
H -6.88571094 +1 0.92184305 +1 -7.94220521 +1
H -1.82747643 +1 3.33286198 +1 -4.19318094 +1
H 3.32912882 +1 7.12234795 +1 -3.91685478 +1
Na 2.10250552 +1 -2.84392455 +1 0.46143159 +1
Na -8.93480036 +1 -7.39265860 +1 -0.40255457 +1
Na -3.83692361 +1 -3.29438330 +1 0.21254141 +1
F -7.81486477 +1 -6.70468617 +1 -2.17226538 +1
F -4.80468128 +1 -5.68622039 +1 -1.27415175 +1
F -2.94151909 +1 -4.88490882 +1 1.36846003 +1
F 0.28640195 +1 -3.94421490 +1 2.14940532 +1
F 1.93453828 +1 -1.22865987 +1 1.77544174 +1
F 4.34201002 +1 0.75854929 +1 1.82528015 +1
H -5.61082618 +1 -6.01934241 +1 -1.50602722 +1
H -0.60345040 +1 -4.08947630 +1 2.07506066 +1
H 4.45401757 +1 0.04879229 +1 2.36711730 +1
Na 2.54169964 +1 -0.90650168 +1 -2.48275689 +1
Na -8.82467271 +1 -5.23567690 +1 -3.33405671 +1
Na -3.92694169 +1 -1.37999351 +1 -2.90833339 +1
F -8.13308462 +1 -4.99988674 +1 -5.36203407 +1
F -4.88765973 +1 -3.74601669 +1 -4.47702508 +1
F -3.01764479 +1 -2.96375667 +1 -1.75534958 +1
F 0.02159820 +1 -1.68268984 +1 -0.89193908 +1
F 2.04364234 +1 0.83430640 +1 -1.32807994 +1
F 5.48005623 +1 2.08637418 +1 -1.39358239 +1
H -5.66411793 +1 -4.12229457 +1 -4.73578240 +1
H -0.78629763 +1 -1.91961307 +1 -1.21073581 +1
H 4.75062339 +1 1.77217882 +1 -0.97205831 +1
Na 2.32025086 +1 0.96560172 +1 -5.42217360 +1
Na -8.84206359 +1 -3.28320343 +1 -6.45883849 +1
Na -3.82490400 +1 0.57723972 +1 -5.98060219 +1
F -7.82325939 +1 -2.93713767 +1 -8.29565965 +1
F -4.77825294 +1 -1.80365974 +1 -7.59598443 +1
F -2.98997846 +1 -1.04006793 +1 -4.82497318 +1
F 0.14357233 +1 0.14762430 +1 -3.97754724 +1
F 2.02044007 +1 2.77046143 +1 -4.41464446 +1
F 5.29301762 +1 3.91869573 +1 -4.37838574 +1
H -5.58512162 +1 -2.10128286 +1 -7.86945986 +1
H -0.70123041 +1 -0.14515518 +1 -4.09351950 +1
H 4.61406601 +1 3.66013217 +1 -3.84877310 +1
Na 3.59524492 +1 -6.65831883 +1 0.56988918 +1
Na -7.87882382 +1 -10.42675705 +1 -0.40933721 +1
Na -2.54516407 +1 -6.67425278 +1 0.22513232 +1
F -6.54512859 +1 -10.25406575 +1 -2.15286119 +1
F -3.60598118 +1 -8.97011819 +1 -1.26392688 +1
F -1.66878246 +1 -8.27619156 +1 1.37855529 +1
F 1.31713496 +1 -6.61538569 +1 2.02002068 +1
F 4.26542179 +1 -4.18576903 +1 1.86240798 +1
F 7.73528974 +1 -2.85672888 +1 1.09424227 +1
H -4.42900352 +1 -9.25663865 +1 -1.49814761 +1
H 0.66151528 +1 -7.23520621 +1 1.95350572 +1
H 5.11080264 +1 -3.86321874 +1 1.92895280 +1
Na 3.83709863 +1 -4.37610044 +1 -2.42123188 +1
Na -7.74125828 +1 -8.68420557 +1 -3.13578068 +1
Na -2.56560284 +1 -4.76052803 +1 -2.85678409 +1
F -7.21088159 +1 -8.48268407 +1 -5.29977534 +1
F -3.77728549 +1 -7.14708594 +1 -4.35945567 +1
F -1.66332527 +1 -6.35706819 +1 -1.71915663 +1
F 1.42014457 +1 -5.28129607 +1 -0.54291670 +1
F 3.02912053 +1 -2.68940112 +1 -1.39806123 +1
F 6.06922792 +1 -0.86194218 +1 -1.00909792 +1
H -4.61209107 +1 -7.46479497 +1 -4.47387513 +1
H 0.69638676 +1 -5.60584586 +1 -0.97692757 +1
H 5.89068218 +1 -1.58883561 +1 -0.51104590 +1
Na 3.73640692 +1 -2.52710759 +1 -5.51907564 +1
Na -7.84610835 +1 -6.80426934 +1 -6.50574931 +1
Na -2.55899023 +1 -2.81263431 +1 -5.97439535 +1
F -7.55017814 +1 -6.59589211 +1 -8.64189127 +1
F -3.78451258 +1 -5.08915790 +1 -7.58774123 +1
F -1.78508101 +1 -4.47238292 +1 -4.84212569 +1
F 1.40208551 +1 -3.24136363 +1 -4.01231647 +1
F 3.22473966 +1 -0.68953063 +1 -4.52356756 +1
F 6.47176919 +1 0.66223544 +1 -4.36180399 +1
H -4.61058975 +1 -5.20332784 +1 -7.92719889 +1
H 0.63084976 +1 -3.62505751 +1 -4.27345714 +1
H 5.77941507 +1 0.39763245 +1 -3.85301333 +1
Tv 17.05327483 +1 6.37250277 +1 2.71925216 +1
Tv 0.02975442 +1 5.78303840 +1 -9.28037271 +1
Tv 3.77234623 +1 -10.25359365 +1 0.05556510 +1