SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:48:17 2021
No. of days remaining = 365
Empirical Formula: H36 O52 B8 Mg12 S4 F4 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5240.36359 KCAL/MOL = -21925.68128 KJ/MOL
H.o.F. per unit cell = -1310.09090 KCAL, for 4 unit cells, unit cell = H9 O13 B2 Mg3 S1 F1
TOTAL ENERGY = -19257.06624 EV
ELECTRONIC ENERGY = -81171661.18597 EV
CORE-CORE REPULSION = 81152404.11973 EV
VOLUME OF UNIT CELL = 886.000 CUBIC ANGSTROMS
DENSITY = 2.719 GRAMS/CC
A = 7.400 ANGSTROMS
B = 12.431 ANGSTROMS
C = 9.651 ANGSTROMS
ALPHA = 86.330 DEGREES
BETA = 89.770 DEGREES
GAMMA = 89.668 DEGREES
GRADIENT NORM = 9.16978 = 0.85139 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 8.710624 EV
HOMO LUMO ENERGIES (EV) = -8.711 -3.629
MOLECULAR WEIGHT = 1450.6268
Pressure required to constrain translation vectors
Tv( 117) Pressure: -0.03 GPa
Tv( 118) Pressure: 0.05 GPa
Tv( 119) Pressure: -0.13 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 13 MINUTES AND 20.516 SECONDS
COMPUTATION TIME = 13 MINUTES AND 7.797 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
B 0.02909769 +1 -0.08956305 +1 -0.05181650 +1
Mg 3.21062883 +1 -0.16066810 +1 0.08710999 +1
O -0.01327795 +1 1.36877578 +1 -0.24130464 +1
O 1.29528761 +1 -0.56384795 +1 0.59219087 +1
O -1.00495840 +1 -0.60640107 +1 0.89032926 +1
O 2.78402301 +1 1.28257418 +1 -1.41681852 +1
O -0.13829712 +1 -0.74926489 +1 -1.37111865 +1
H 1.21305130 +1 -0.79995692 +1 1.56291859 +1
H -0.47491594 +1 1.84138055 +1 0.49023615 +1
H -1.17841834 +1 -1.56789703 +1 0.72736986 +1
H 0.70722559 +1 -1.16925524 +1 -1.65891265 +1
Mg 1.43852784 +1 2.69403698 +1 -0.94463507 +1
S 3.28351077 +1 2.82582189 +1 1.41441201 +1
O 3.25818799 +1 1.31970585 +1 1.63377957 +1
O 1.89617916 +1 3.38848183 +1 1.15821573 +1
O 3.90030534 +1 3.46643794 +1 2.60496077 +1
O 4.09329558 +1 3.12465063 +1 0.18081910 +1
F 4.92528574 +1 0.49387725 +1 -0.54405748 +1
B 2.94466274 +1 4.43249905 +1 -2.97643020 +1
Mg 4.70813677 +1 1.95373626 +1 -1.79042076 +1
O 1.69558206 +1 4.30264103 +1 -2.21500352 +1
O 4.15468919 +1 3.89053616 +1 -2.29163437 +1
O 3.25338540 +1 5.87105721 +1 -3.26048686 +1
O 2.75826040 +1 3.66636463 +1 -4.23754914 +1
H 4.42113545 +1 4.40579468 +1 -1.48858449 +1
H 1.37416965 +1 5.11243783 +1 -1.74313267 +1
H 3.97902132 +1 5.98512611 +1 -3.92577749 +1
H 3.11819914 +1 2.73541096 +1 -4.10550416 +1
Mg -3.89865670 +1 -1.98723282 +1 2.90240096 +1
Mg 0.68559603 +1 3.20273248 +1 -4.27528489 +1
Mg -0.60971360 +1 0.67283564 +1 -2.79614701 +1
Mg -2.57277690 +1 0.53333115 +1 1.43578404 +1
O 4.72501118 +1 1.16742911 +1 -3.62649348 +1
O 3.07863007 +1 -1.33213332 +1 -1.55028247 +1
O 6.23483334 +1 3.16304103 +1 -0.90059952 +1
O 3.44168902 +1 -1.24646537 +1 1.83067198 +1
Mg -0.69490974 +1 0.83502897 +1 -6.32606607 +1
O 0.04148609 +1 4.18760141 +1 -0.27403714 +1
F 0.55938602 +1 2.21200294 +1 -2.60379176 +1
B -6.18050883 +1 -3.20389216 +1 1.63373537 +1
Mg 8.16152156 +1 2.30781099 +1 -4.23023189 +1
O -4.93997877 +1 -3.07217945 +1 0.85638234 +1
O -7.42976146 +1 -2.74779622 +1 0.95416235 +1
O -0.77132351 +1 4.59409377 +1 -4.12070231 +1
O 4.44204510 +1 -6.16581551 +1 1.60923854 +1
O -5.98154838 +1 -2.33961691 +1 2.82958729 +1
H -7.83803372 +1 -3.37387182 +1 0.31889475 +1
H -4.61454687 +1 -3.88251871 +1 0.38674145 +1
H -1.46315869 +1 4.46785604 +1 -3.42683947 +1
H -6.27727543 +1 -1.40002289 +1 2.61413123 +1
Mg -4.60841500 +1 -1.48953401 +1 -0.42861860 +1
S -2.14175484 +1 2.09089779 +1 8.00709487 +1
O -2.92954425 +1 1.87657585 +1 9.26156798 +1
O -5.04598206 +1 -2.25437046 +1 -2.56172679 +1
O -2.83151212 +1 1.49115545 +1 6.83006271 +1
O 4.09782249 +1 -6.20899309 +1 -1.47395871 +1
F -0.77134868 +1 -0.48550159 +1 5.35754002 +1
B -3.20234188 +1 1.31464001 +1 -1.32100030 +1
Mg 4.01382017 +1 -4.76162849 +1 0.07892558 +1
O -3.17024648 +1 -0.14657786 +1 -1.14033941 +1
O -4.45710834 +1 1.79635809 +1 -1.98581182 +1
O -2.14783280 +1 1.83873985 +1 -2.23243516 +1
O -3.06055268 +1 1.95325024 +1 0.01194295 +1
H -4.36425542 +1 2.00459537 +1 -2.95654070 +1
H -2.70606539 +1 -0.62128713 +1 -1.86705997 +1
H -1.96277544 +1 2.79509158 +1 -2.06838397 +1
H -3.92596157 +1 2.33850255 +1 0.29595326 +1
O 4.15161135 +1 -3.56656834 +1 1.70093679 +1
O 8.18428185 +1 3.09709962 +1 -2.38129221 +1
O 3.76067743 +1 -3.64783464 +1 -1.63964963 +1
O 6.61021798 +1 1.24076065 +1 -5.19495746 +1
Mg -2.47259287 +1 0.35817876 +1 4.97993476 +1
O -6.26256780 +1 1.92472171 +1 3.59451295 +1
F -3.71948854 +1 -1.01937515 +1 1.22890642 +1
B 5.35839596 +1 1.90132653 +1 -4.74965879 +1
O -2.92461864 +1 -1.05049980 +1 6.44376100 +1
O -4.28998064 +1 -2.44868961 +1 4.88221931 +1
O -2.36034321 +1 -0.61705997 +1 3.22173815 +1
H -5.24160662 +1 -2.28120727 +1 5.07413065 +1
H -3.41987207 +1 -0.60712378 +1 7.16576165 +1
H 4.66151165 +1 0.17926162 +1 -3.68911947 +1
H 6.78272950 +1 1.44930096 +1 -6.16676268 +1
S -4.93937174 +1 1.26464814 +1 3.54822795 +1
O -5.08868549 +1 -0.23497665 +1 3.67231845 +1
O -4.07206792 +1 1.73174022 +1 4.69675392 +1
O -4.27455169 +1 1.58680887 +1 2.21383480 +1
B 2.60026361 +1 -2.74181954 +1 -1.47283293 +1
O 1.92892287 +1 -3.04175102 +1 -0.20024572 +1
O -1.36498830 +1 2.06691868 +1 1.95663715 +1
H -1.69221079 +1 2.94881349 +1 1.62237157 +1
H 1.58518175 +1 -2.22779193 +1 0.24065868 +1
H 3.79669520 +1 -1.22585276 +1 -2.22236723 +1
H 3.66762770 +1 -4.24289443 +1 -2.41001095 +1
B 7.48615514 +1 2.43672253 +1 -1.24447754 +1
O -0.30135211 +1 2.27138960 +1 -7.77976541 +1
O 1.09103607 +1 3.67485431 +1 -6.25127351 +1
O -0.82566534 +1 1.81761502 +1 -4.57596673 +1
H 2.05074385 +1 3.54853635 +1 -6.44634631 +1
H 0.18676361 +1 1.81461740 +1 -8.50642674 +1
H 8.18910724 +1 4.09627991 +1 -2.36293504 +1
H 6.01635178 +1 2.99721058 +1 0.07061088 +1
S -1.28005616 +1 4.85526391 +1 -0.25462968 +1
O -1.11668645 +1 6.35477352 +1 -0.30928059 +1
O -2.09860300 +1 4.41677393 +1 -1.45371006 +1
O 1.06364974 +1 -0.39848538 +1 -3.57777525 +1
B 4.60593363 +1 -2.15042356 +1 1.65190197 +1
O 5.26631520 +1 -1.83514296 +1 0.37425045 +1
O -1.81401303 +1 -0.86980165 +1 -3.32612242 +1
H -1.49244511 +1 -1.75269688 +1 -2.99146280 +1
H 5.58825543 +1 -2.65278729 +1 -0.08037448 +1
H 3.43504390 +1 -3.69527109 +1 2.37565242 +1
H 3.56885718 +1 -0.62013879 +1 2.57552817 +1
H 2.40598727 +1 0.75903677 +1 -2.13616881 +1
H 4.81639828 +1 -5.63541050 +1 2.32342688 +1
H -1.47256690 +1 -0.97629125 +1 3.13034577 +1
H -1.71856230 +1 2.17170721 +1 -4.49793681 +1
Tv 3.05911491 +1 -4.90259441 +1 -4.62226101 +1
Tv 5.63610513 +1 9.21250860 +1 -6.15655558 +1
Tv -7.32417411 +1 1.19012474 +1 -6.17163128 +1