SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:56:33 2021
No. of days remaining = 365
Empirical Formula: C32 H72 N8 O20 Tc8 S8 = 148 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(3,6-Dimethyl-3,6-diazaoctane-1,8-dithiolato-N,N',S,S')-oxo-technetium(v) pertecnetate (GEBLOO)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -560.97238 KCAL/MOL = -2347.10846 KJ/MOL
H.o.F. per unit cell = -140.24310 KCAL, for 4 unit cells, unit cell = C8 H18 N2 O5 Tc2 S2
TOTAL ENERGY = -15396.58548 EV
ELECTRONIC ENERGY = -55177232.91492 EV
CORE-CORE REPULSION = 55161836.32944 EV
VOLUME OF UNIT CELL = 1680.491 CUBIC ANGSTROMS
DENSITY = 1.914 GRAMS/CC
A = 8.008 ANGSTROMS
B = 18.334 ANGSTROMS
C = 11.746 ANGSTROMS
ALPHA = 89.968 DEGREES
BETA = 102.793 DEGREES
GAMMA = 87.965 DEGREES
GRADIENT NORM = 4.85238 = 0.39886 PER ATOM
NO. OF FILLED LEVELS = 232
IONIZATION POTENTIAL = 8.376915 EV
HOMO LUMO ENERGIES (EV) = -8.377 -0.767
MOLECULAR WEIGHT = 1936.6920
Pressure required to constrain translation vectors
Tv( 149) Pressure: 0.01 GPa
Tv( 150) Pressure: 0.14 GPa
Tv( 151) Pressure: -0.01 GPa
SCF CALCULATIONS = 68
WALL-CLOCK TIME = 34 MINUTES AND 21.781 SECONDS
COMPUTATION TIME = 34 MINUTES AND 5.007 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(3,6-Dimethyl-3,6-diazaoctane-1,8-dithiolato-N,N',S,S')-oxo-technetium(v) pertecnetate (GEBLOO)
Tc -0.29391595 +1 -0.33190220 +1 -0.27126289 +1
O -4.60885990 +1 -3.39485291 +1 5.29734127 +1
O -2.47875409 +1 -1.83973188 +1 5.73411174 +1
O -3.40013511 +1 -3.63395236 +1 7.70769199 +1
O -4.81352880 +1 -1.36947461 +1 7.11588694 +1
Tc -3.79070263 +1 -2.54905371 +1 6.49274704 +1
Tc 1.31486121 +1 -2.33674711 +1 -7.14790738 +1
O 2.14093065 +1 -1.52419607 +1 -5.93435909 +1
O 2.05518408 +1 -3.83282984 +1 -7.27199797 +1
O 1.39280114 +1 -1.40883918 +1 -8.53649084 +1
O -0.29268646 +1 -2.51184192 +1 -6.70042517 +1
O 0.50856933 +1 0.49798854 +1 0.94516720 +1
O -1.60470392 +1 -1.06100088 +1 0.47543626 +1
O -0.67513591 +1 0.76364607 +1 -1.47649444 +1
O 0.74051185 +1 -1.50400171 +1 -0.89129831 +1
Tc -10.00126382 +1 -1.54703575 +1 2.60319059 +1
O -10.82228968 +1 -2.35737311 +1 1.38444531 +1
O -10.75385768 +1 -0.05751873 +1 2.73584355 +1
O -10.07031948 +1 -2.48679893 +1 3.98382883 +1
O -8.39717100 +1 -1.35396159 +1 2.15203126 +1
Tc -3.32266428 +1 -2.95120464 +1 -4.10126836 +1
O -4.66181255 +1 -3.08332389 +1 -3.15047514 +1
S -2.26883431 +1 -4.92709003 +1 -3.41274856 +1
C -2.23324531 +1 -5.84064482 +1 -5.00565833 +1
C -2.30240919 +1 -4.85061284 +1 -6.15041124 +1
N -3.44387473 +1 -3.88058792 +1 -5.94112948 +1
C -3.37262663 +1 -2.81938386 +1 -7.01212512 +1
C -4.23842699 +1 -1.64127124 +1 -6.57492676 +1
N -3.80282614 +1 -1.21732101 +1 -5.19454813 +1
C -2.62944425 +1 -0.27187178 +1 -5.31454509 +1
C -1.89279653 +1 -0.18606923 +1 -3.98962132 +1
S -1.42999293 +1 -1.88412336 +1 -3.48368889 +1
C -4.74064827 +1 -4.62129134 +1 -6.08239806 +1
C -4.94712335 +1 -0.49309609 +1 -4.55248200 +1
H -1.29225011 +1 -6.43777474 +1 -5.06646299 +1
H -3.05490395 +1 -6.58253571 +1 -5.03138987 +1
H -2.43445404 +1 -5.39428609 +1 -7.11518583 +1
H -1.33964185 +1 -4.27896587 +1 -6.27469386 +1
H -2.29843560 +1 -2.51663500 +1 -7.18816330 +1
H -3.70960331 +1 -3.20741205 +1 -8.00126721 +1
H -5.33046876 +1 -1.90482554 +1 -6.55772285 +1
H -4.16275614 +1 -0.81053305 +1 -7.32473315 +1
H -2.98227087 +1 0.73411388 +1 -5.64081931 +1
H -1.94296516 +1 -0.62625806 +1 -6.12938894 +1
H -0.96912351 +1 0.42252446 +1 -4.07141601 +1
H -2.47625047 +1 0.29922772 +1 -3.17584121 +1
H -4.81696515 +1 -5.14872786 +1 -7.05227541 +1
H -5.61111726 +1 -3.93238543 +1 -6.02278051 +1
H -4.86602729 +1 -5.41425746 +1 -5.32010929 +1
H -4.64002541 +1 -0.06971318 +1 -3.58093243 +1
H -5.81523780 +1 -1.18000391 +1 -4.39948346 +1
H -5.31441383 +1 0.34954325 +1 -5.17288889 +1
Tc -12.14569160 +1 0.30727865 +1 -4.03956313 +1
O -13.30659401 +1 1.47677365 +1 -4.03364126 +1
S -10.70233923 +1 1.23075851 +1 -5.61794286 +1
C -9.29562992 +1 1.68645146 +1 -4.52902136 +1
C -9.28487546 +1 0.76300815 +1 -3.32743100 +1
N -10.65397295 +1 0.71697672 +1 -2.68358086 +1
C -10.65824982 +1 -0.37929364 +1 -1.64755084 +1
C -12.10805878 +1 -0.67198655 +1 -1.26786479 +1
N -12.88628347 +1 -0.94595523 +1 -2.53040394 +1
C -12.75838062 +1 -2.40775031 +1 -2.89231268 +1
C -13.21810619 +1 -2.62696742 +1 -4.32302589 +1
S -12.28955568 +1 -1.48422296 +1 -5.40897240 +1
C -10.91397243 +1 2.03312387 +1 -2.00953495 +1
C -14.32756565 +1 -0.63584981 +1 -2.26338093 +1
H -8.34532185 +1 1.59005732 +1 -5.10469026 +1
H -9.35926486 +1 2.75658788 +1 -4.24512197 +1
H -8.53152717 +1 1.11921506 +1 -2.58322018 +1
H -8.96227874 +1 -0.27977979 +1 -3.59852779 +1
H -10.13091198 +1 -1.29581570 +1 -2.04904338 +1
H -10.06617193 +1 -0.09731847 +1 -0.74703894 +1
H -12.58132166 +1 0.18737709 +1 -0.71727310 +1
H -12.14842538 +1 -1.52667134 +1 -0.54541727 +1
H -13.35710784 +1 -3.02925021 +1 -2.18706223 +1
H -11.69200891 +1 -2.73676782 +1 -2.75665483 +1
H -13.02598160 +1 -3.66807603 +1 -4.65795246 +1
H -14.31169489 +1 -2.48390726 +1 -4.47433833 +1
H -10.15003255 +1 2.26534056 +1 -1.24250698 +1
H -11.90106869 +1 2.04690496 +1 -1.50116042 +1
H -10.86346612 +1 2.88622598 +1 -2.71689365 +1
H -14.95689171 +1 -0.90812260 +1 -3.13167907 +1
H -14.46901105 +1 0.45080290 +1 -2.03843897 +1
H -14.72263867 +1 -1.18852240 +1 -1.39430736 +1
Tc -5.32748380 +1 -0.94331131 +1 -0.45084232 +1
O -3.98719955 +1 -0.81148244 +1 -1.40013506 +1
S -6.37656857 +1 1.03564441 +1 -1.13954635 +1
C -6.41748194 +1 1.94673063 +1 0.45506831 +1
C -6.36594729 +1 0.95193562 +1 1.59676742 +1
N -5.22829015 +1 -0.02513960 +1 1.39493556 +1
C -5.32057003 +1 -1.09448839 +1 2.45566601 +1
C -4.44952949 +1 -2.27229634 +1 2.02666107 +1
N -4.85702576 +1 -2.68627721 +1 0.63516588 +1
C -6.02260279 +1 -3.64460576 +1 0.72207681 +1
C -6.73850099 +1 -3.70923770 +1 -0.61488283 +1
S -7.22133273 +1 -2.00537866 +1 -1.07948258 +1
C -3.93009979 +1 0.70829839 +1 1.56168235 +1
C -3.69815167 +1 -3.39839376 +1 0.00610787 +1
H -7.35422964 +1 2.55086505 +1 0.50926417 +1
H -5.58951267 +1 2.68199821 +1 0.49052942 +1
H -6.23855984 +1 1.49213639 +1 2.56425488 +1
H -7.33363016 +1 0.38697891 +1 1.70965577 +1
H -6.39846835 +1 -1.39484241 +1 2.61113410 +1
H -4.99927209 +1 -0.71331604 +1 3.45308852 +1
H -3.35601546 +1 -2.00953062 +1 2.03201915 +1
H -4.54107572 +1 -3.10804885 +1 2.76737136 +1
H -5.66351451 +1 -4.65441303 +1 1.03062192 +1
H -6.72195675 +1 -3.31550563 +1 1.53505521 +1
H -7.65132944 +1 -4.33837068 +1 -0.56415889 +1
H -6.13299738 +1 -4.16155134 +1 -1.43189094 +1
H -3.86318160 +1 1.22264849 +1 2.54000630 +1
H -3.06380957 +1 0.01720579 +1 1.50361071 +1
H -3.79606282 +1 1.51714215 +1 0.81634625 +1
H -3.98451155 +1 -3.81107213 +1 -0.97546325 +1
H -2.83071916 +1 -2.70532381 +1 -0.12431779 +1
H -3.33665516 +1 -4.24359305 +1 0.62415119 +1
Tc 3.49922812 +1 -4.20959109 +1 -0.50319289 +1
O 4.65985606 +1 -5.37926783 +1 -0.51410968 +1
S 2.06746455 +1 -5.14688667 +1 1.08094009 +1
C 0.63111788 +1 -5.54756893 +1 0.00815958 +1
C 0.63243625 +1 -4.61834978 +1 -1.18936597 +1
N 1.99455468 +1 -4.59805444 +1 -1.84854626 +1
C 2.01169731 +1 -3.50320569 +1 -2.88662389 +1
C 3.46450103 +1 -3.22932957 +1 -3.27012462 +1
N 4.24671258 +1 -2.95444825 +1 -2.01063229 +1
C 4.12357442 +1 -1.49209539 +1 -1.64861211 +1
C 4.57551953 +1 -1.27723691 +1 -0.21465643 +1
S 3.63283471 +1 -2.41527210 +1 0.86352992 +1
C 2.22023219 +1 -5.91816727 +1 -2.52627683 +1
C 5.68737049 +1 -3.26408387 +1 -2.28177322 +1
H -0.30576207 +1 -5.42512055 +1 0.59956959 +1
H 0.65717461 +1 -6.61698327 +1 -0.28204391 +1
H -0.13820242 +1 -4.94698710 +1 -1.92703447 +1
H 0.33596168 +1 -3.56982393 +1 -0.90720981 +1
H 1.49589536 +1 -2.57999441 +1 -2.48664506 +1
H 1.41416733 +1 -3.77767421 +1 -3.78566789 +1
H 3.92841973 +1 -4.09913191 +1 -3.81345598 +1
H 3.51465552 +1 -2.38164873 +1 -3.99945766 +1
H 4.73141921 +1 -0.87320878 +1 -2.34914515 +1
H 3.06176170 +1 -1.15714659 +1 -1.79218326 +1
H 4.38956948 +1 -0.23524679 +1 0.12106176 +1
H 5.66755699 +1 -1.42732341 +1 -0.05685514 +1
H 1.44501014 +1 -6.13024916 +1 -3.28781675 +1
H 3.20224861 +1 -5.95297069 +1 -3.04253988 +1
H 2.15466454 +1 -6.77154799 +1 -1.82095133 +1
H 6.31850876 +1 -2.99155819 +1 -1.41484659 +1
H 5.82796585 +1 -4.35034415 +1 -2.50631117 +1
H 6.07989374 +1 -2.71083881 +1 -3.15189192 +1
Tv 1.63677138 +1 7.05963607 +1 -3.40701062 +1
Tv 16.10620917 +1 -6.05180710 +1 -6.33210582 +1
Tv 4.65381266 +1 1.14588018 +1 10.72327014 +1