SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:31:51 2021
No. of days remaining = 364
Empirical Formula: C16 H36 N6 Hg2 F14 S2 = 76 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -757.68347 KCAL/MOL = -3170.14764 KJ/MOL
H.o.F. per unit cell = -378.84174 KCAL, for 2 unit cells, unit cell = C8 H18 N3 Hg1 F7 S1
TOTAL ENERGY = -10502.03417 EV
ELECTRONIC ENERGY = -24084649.74626 EV
CORE-CORE REPULSION = 24074147.71209 EV
VOLUME OF UNIT CELL = 883.810 CUBIC ANGSTROMS
DENSITY = 1.961 GRAMS/CC
A = 9.701 ANGSTROMS
B = 11.259 ANGSTROMS
C = 10.298 ANGSTROMS
ALPHA = 83.950 DEGREES
BETA = 57.442 DEGREES
GAMMA = 103.580 DEGREES
GRADIENT NORM = 11.65530 = 1.33695 PER ATOM
NO. OF FILLED LEVELS = 122
IONIZATION POTENTIAL = 9.754284 EV
HOMO LUMO ENERGIES (EV) = -9.754 -1.063
MOLECULAR WEIGHT = 1043.7782
Pressure required to constrain translation vectors
Tv( 77) Pressure: 0.26 GPa
Tv( 78) Pressure: 0.25 GPa
Tv( 79) Pressure: 0.68 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 4 MINUTES AND 8.445 SECONDS
COMPUTATION TIME = 4 MINUTES AND 3.488 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
Hg -0.12215878 +1 0.44744366 +1 -0.47022864 +1
F -2.05938671 +1 1.06864352 +1 -1.02383895 +1
C -6.65678046 +1 -2.67909340 +1 4.67849928 +1
F -5.74047554 +1 -1.70794966 +1 4.77115744 +1
F -7.05472017 +1 -2.82447150 +1 5.95166565 +1
F -7.70392638 +1 -2.02234896 +1 4.14310547 +1
C -6.55155071 +1 -4.91200295 +1 1.68984388 +1
F -6.94963010 +1 -6.16403796 +1 1.43326000 +1
F -5.57928041 +1 -4.72759516 +1 0.78057386 +1
F -7.55621400 +1 -4.19248900 +1 1.15256564 +1
F 0.19531249 +1 2.07173807 +1 -1.76289463 +1
C 0.44258819 +1 -1.29710355 +1 -1.48618253 +1
F -0.46149526 +1 -2.28116192 +1 -1.57105164 +1
F 0.81814401 +1 -1.13870105 +1 -2.76464238 +1
F 1.50623868 +1 -1.94438603 +1 -0.97091226 +1
C 0.36146505 +1 0.93323649 +1 1.51134609 +1
F 0.77457567 +1 2.18376668 +1 1.75275646 +1
F -0.60154733 +1 0.76589032 +1 2.43431025 +1
F 1.36436878 +1 0.20703129 +1 2.04254990 +1
Hg -6.10957622 +1 -4.44117345 +1 3.68393717 +1
S -0.22615862 +1 -2.72333391 +1 2.93794401 +1
N -0.80927859 +1 -4.03860840 +1 2.00125657 +1
C -0.73695448 +1 -5.41938660 +1 2.48052196 +1
H -1.58615285 +1 -5.69762955 +1 3.13288684 +1
H 0.20813134 +1 -5.62441510 +1 3.01599965 +1
H -0.75678850 +1 -6.10238751 +1 1.60485429 +1
C -2.04224537 +1 -3.76362578 +1 1.24858265 +1
H -2.08703876 +1 -4.46752744 +1 0.38650616 +1
H -2.03726036 +1 -2.75222840 +1 0.80763161 +1
H -2.96152471 +1 -3.91793661 +1 1.84352414 +1
N -0.84994624 +1 -2.64404474 +1 4.54598634 +1
C -2.15192476 +1 -1.96934417 +1 4.64825339 +1
H -2.14704803 +1 -0.99667945 +1 4.12795273 +1
H -2.35598203 +1 -1.74133500 +1 5.71591784 +1
H -3.00533784 +1 -2.58348968 +1 4.30543045 +1
C -0.74487191 +1 -3.78447249 +1 5.46513470 +1
H 0.21672650 +1 -4.31585153 +1 5.36320301 +1
H -1.57148388 +1 -4.50958003 +1 5.35203389 +1
H -0.78339569 +1 -3.40488774 +1 6.50745979 +1
N 1.40980742 +1 -3.35830630 +1 3.31658183 +1
C 2.19543161 +1 -3.59161460 +1 2.08940985 +1
H 1.64180171 +1 -4.20856787 +1 1.35739799 +1
H 3.10050464 +1 -4.16610297 +1 2.36550373 +1
H 2.53809064 +1 -2.67203112 +1 1.58021833 +1
C 2.14357342 +1 -2.48875795 +1 4.25382661 +1
H 1.56875017 +1 -2.30606804 +1 5.17912360 +1
H 2.46154206 +1 -1.51575285 +1 3.83863150 +1
H 3.06882449 +1 -3.01635080 +1 4.56463027 +1
S -5.96275724 +1 -1.25335481 +1 0.27285392 +1
N -5.37426068 +1 0.05872902 +1 1.21074821 +1
C -5.45025764 +1 1.44077296 +1 0.73606997 +1
H -4.60674013 +1 1.72124100 +1 0.07790259 +1
H -6.39843154 +1 1.64818206 +1 0.20803714 +1
H -5.42417960 +1 2.12167133 +1 1.61318973 +1
C -4.13500831 +1 -0.22048892 +1 1.95020116 +1
H -4.07661550 +1 0.48194529 +1 2.81203956 +1
H -4.13832718 +1 -1.23165858 +1 2.39090322 +1
H -3.22183198 +1 -0.06946070 +1 1.34505613 +1
N -5.33806156 +1 -1.33224237 +1 -1.33518277 +1
C -4.03376364 +1 -2.00225373 +1 -1.43593390 +1
H -4.03120099 +1 -2.96984226 +1 -0.90595717 +1
H -3.83207749 +1 -2.23808811 +1 -2.50274396 +1
H -3.18254755 +1 -1.38259545 +1 -1.10000584 +1
C -5.44930414 +1 -0.19530037 +1 -2.25729437 +1
H -6.41270627 +1 0.33288413 +1 -2.15498868 +1
H -4.62770731 +1 0.53516398 +1 -2.14562156 +1
H -5.40941916 +1 -0.57809691 +1 -3.29864727 +1
N -7.59642579 +1 -0.61364583 +1 -0.11127948 +1
C -8.38455246 +1 -0.36683128 +1 1.11115062 +1
H -7.82567097 +1 0.24226809 +1 1.84663598 +1
H -9.27987972 +1 0.21986652 +1 0.82832160 +1
H -8.74347210 +1 -1.28095038 +1 1.61914376 +1
C -8.33021905 +1 -1.49014149 +1 -1.04214066 +1
H -7.75243951 +1 -1.68748644 +1 -1.96306999 +1
H -8.65397079 +1 -2.45683443 +1 -0.61691540 +1
H -9.25135781 +1 -0.96168349 +1 -1.36299073 +1
Tv 4.23553883 +1 -2.16853725 +1 -8.45334087 +1
Tv 8.68600526 +1 2.14018018 +1 6.83674848 +1
Tv 4.37105175 +1 7.13674041 +1 -5.99997878 +1