SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 11:02:39 2021
No. of days remaining = 364
Empirical Formula: C8 H48 N24 Br16 Hg4 = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) tetrabromido-mercury(ii) (JISFUN01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -649.88127 KCAL/MOL = -2719.10325 KJ/MOL
H.o.F. per unit cell = -162.47032 KCAL, for 4 unit cells, unit cell = C2 H12 N6 Br4 Hg1
TOTAL ENERGY = -9797.56106 EV
ELECTRONIC ENERGY = -28727564.19539 EV
CORE-CORE REPULSION = 28717766.63433 EV
VOLUME OF UNIT CELL = 1186.471 CUBIC ANGSTROMS
DENSITY = 3.585 GRAMS/CC
A = 11.541 ANGSTROMS
B = 10.404 ANGSTROMS
C = 10.416 ANGSTROMS
ALPHA = 90.222 DEGREES
BETA = 108.323 DEGREES
GAMMA = 87.950 DEGREES
GRADIENT NORM = 11.23984 = 1.12398 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 10.274640 EV
HOMO LUMO ENERGIES (EV) = -10.275 -1.541
MOLECULAR WEIGHT = 2561.4520
Pressure required to constrain translation vectors
Tv( 101) Pressure: -0.07 GPa
Tv( 102) Pressure: 0.15 GPa
Tv( 103) Pressure: 0.05 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 8 MINUTES AND 46.211 SECONDS
COMPUTATION TIME = 8 MINUTES AND 35.766 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) tetrabromido-mercury(ii) (JISFUN01)
Br -0.09766535 +1 0.20531662 +1 -0.06372162 +1
Br -7.35983487 +1 0.20467182 +1 0.32105386 +1
Br -1.00460640 +1 -2.17954076 +1 3.62094601 +1
Br -4.57248255 +1 2.88916077 +1 -0.82490468 +1
Br -0.04669051 +1 -4.38928270 +1 0.32895927 +1
Hg -6.93544597 +1 2.15101495 +1 -1.21570980 +1
Hg 0.34549971 +1 2.51795289 +1 -0.86020070 +1
Br -0.47482975 +1 4.38023142 +1 0.60348475 +1
Br -4.42785494 +1 -2.63349958 +1 3.68901681 +1
Br -7.72511297 +1 -3.11391015 +1 1.58304067 +1
Hg -0.94143217 +1 3.53529067 +1 4.78679448 +1
Br -0.51148389 +1 5.87937682 +1 4.04341711 +1
Br 0.36826201 +1 1.95797415 +1 3.37895768 +1
Br -3.43728204 +1 3.18080253 +1 4.62581506 +1
Br -3.38073346 +1 -5.52038166 +1 0.23777280 +1
Hg -1.31723169 +1 9.29167291 +1 0.85046576 +1
Br -0.93266557 +1 -0.33700392 +1 8.41852044 +1
Br -7.01448293 +1 2.11704722 +1 4.13777078 +1
Br 3.88811577 +1 2.20241934 +1 4.42054776 +1
Br -3.77354496 +1 0.95183718 +1 -3.72410465 +1
C -4.48367562 +1 7.12493038 +1 4.31741636 +1
N -3.20479979 +1 7.52050445 +1 4.10729245 +1
H -2.96908630 +1 8.08920777 +1 3.30568169 +1
H -2.52116842 +1 7.50233166 +1 4.85193414 +1
N -5.42941002 +1 7.30091659 +1 3.33768808 +1
H -6.40586464 +1 7.17184034 +1 3.57485384 +1
H -5.28684579 +1 8.01189286 +1 2.61673239 +1
N -4.75420758 +1 6.28279396 +1 5.37242400 +1
H -4.00937726 +1 6.12389610 +1 6.04506876 +1
H -5.68535095 +1 6.23912262 +1 5.74963077 +1
C 2.76129526 +1 7.37841812 +1 3.66341522 +1
N 3.88250919 +1 7.77942153 +1 2.97538874 +1
H 3.86351857 +1 8.69041461 +1 2.52436224 +1
H 4.39792039 +1 7.08275848 +1 2.44040140 +1
N 1.69034762 +1 8.19430459 +1 3.73655111 +1
H 0.96218869 +1 8.05427964 +1 4.41889511 +1
H 1.69711861 +1 9.10994420 +1 3.29518190 +1
N 2.80275227 +1 6.19631157 +1 4.38766747 +1
H 3.31110683 +1 5.41263309 +1 3.98218229 +1
H 1.95402688 +1 5.89723557 +1 4.85490854 +1
C -5.06383628 +1 5.13762660 +1 1.61047823 +1
N -5.79373533 +1 4.46516737 +1 2.56442407 +1
H -6.79951279 +1 4.40992416 +1 2.45794192 +1
H -5.49473006 +1 4.53013410 +1 3.53323370 +1
N -5.63553262 +1 5.53853812 +1 0.46351587 +1
H -5.08725615 +1 5.85964235 +1 -0.33181950 +1
H -6.61136185 +1 5.36415819 +1 0.26330842 +1
N -3.68324996 +1 5.22710748 +1 1.77418950 +1
H -3.33411632 +1 5.48621917 +1 2.69030907 +1
H -3.16490885 +1 5.66416896 +1 1.01904325 +1
C 2.93003519 +1 5.16208350 +1 1.26390027 +1
N 2.53259598 +1 4.23488034 +1 2.19009177 +1
H 1.55221567 +1 4.19048806 +1 2.46670239 +1
H 3.02995120 +1 3.36120252 +1 2.26147414 +1
N 2.13429025 +1 6.22751835 +1 0.97549123 +1
H 2.37314719 +1 6.81605510 +1 0.18567894 +1
H 1.15711172 +1 6.25291041 +1 1.26172303 +1
N 4.25078151 +1 5.21736167 +1 0.87899234 +1
H 4.85364664 +1 4.44312278 +1 1.11879139 +1
H 4.47942516 +1 5.67364516 +1 -0.00309838 +1
C -3.66851660 +1 -1.64083344 +1 0.10603167 +1
N -4.86797464 +1 -2.15953440 +1 0.51747576 +1
H -4.88413273 +1 -3.08013813 +1 0.94261495 +1
H -5.60050773 +1 -1.53223926 +1 0.83395573 +1
N -2.50993387 +1 -2.31376546 +1 0.32247893 +1
H -1.66038505 +1 -2.06798178 +1 -0.16461780 +1
H -2.52005804 +1 -3.26493633 +1 0.68713539 +1
N -3.65508695 +1 -0.43254584 +1 -0.54782819 +1
H -4.36588036 +1 0.26068425 +1 -0.33000781 +1
H -2.78011243 +1 -0.02914899 +1 -0.85027234 +1
C -4.25186276 +1 4.49890346 +1 -4.65418606 +1
N -5.40253905 +1 3.85731519 +1 -4.34148411 +1
H -5.39104830 +1 3.08929565 +1 -3.68402026 +1
H -6.17576704 +1 3.87748425 +1 -4.98938744 +1
N -3.13248261 +1 4.31994840 +1 -3.86890626 +1
H -2.23094052 +1 4.52753972 +1 -4.27123617 +1
H -3.12348421 +1 3.54007837 +1 -3.20975029 +1
N -4.28362424 +1 5.53344377 +1 -5.54668108 +1
H -5.02885821 +1 5.55451880 +1 -6.23569107 +1
H -3.43381658 +1 6.01863816 +1 -5.78787992 +1
C -3.26951869 +1 1.29467668 +1 2.12133731 +1
N -2.60744788 +1 2.38072721 +1 1.68786328 +1
H -1.59375768 +1 2.39776989 +1 1.68730750 +1
H -3.06036588 +1 3.29167574 +1 1.65580802 +1
N -2.56719193 +1 0.17807866 +1 2.54360958 +1
H -2.93721588 +1 -0.72953170 +1 2.28904141 +1
H -1.54408781 +1 0.20795315 +1 2.45457638 +1
N -4.64642996 +1 1.24774459 +1 2.03142788 +1
H -5.12884993 +1 2.14748588 +1 1.97744242 +1
H -5.13927069 +1 0.55056975 +1 2.57000937 +1
C -2.94841220 +1 6.75113236 +1 -2.17508083 +1
N -2.35920801 +1 7.85009537 +1 -2.71097433 +1
H -1.35497700 +1 7.98097675 +1 -2.68614435 +1
H -2.85144224 +1 8.41884500 +1 -3.38299788 +1
N -2.22916693 +1 5.79363141 +1 -1.56964490 +1
H -2.68007722 +1 5.02363141 +1 -1.09492520 +1
H -1.22423487 +1 5.86051345 +1 -1.46624357 +1
N -4.36382901 +1 6.63342443 +1 -2.13768140 +1
H -4.85949408 +1 7.51569082 +1 -2.21493514 +1
H -4.73425550 +1 5.96338408 +1 -2.80933322 +1
Tv -2.85175279 +1 -8.72268179 +1 -6.99897671 +1
Tv 7.47154566 +1 -6.08406559 +1 3.92453358 +1
Tv 7.19412553 +1 5.81835188 +1 -4.78313437 +1