SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:43:55 2021
No. of days remaining = 364
Empirical Formula: C26 H32 N22 O20 Ho2 = 102 atoms
SPARKLE MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ho Complex Sparkle (CAQFUV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 415.93620 KCAL/MOL = 1740.27705 KJ/MOL
H.o.F. per unit cell = 207.96810 KCAL, for 2 unit cells, unit cell = C13 H16 N11 O10 Ho1
TOTAL ENERGY = -13665.93262 EV
ELECTRONIC ENERGY = -55658894.19185 EV
CORE-CORE REPULSION = 55645228.25923 EV
VOLUME OF UNIT CELL = 1141.567 CUBIC ANGSTROMS
DENSITY = 1.895 GRAMS/CC
A = 13.299 ANGSTROMS
B = 11.269 ANGSTROMS
C = 8.746 ANGSTROMS
ALPHA = 115.608 DEGREES
BETA = 99.474 DEGREES
GAMMA = 96.281 DEGREES
GRADIENT NORM = 25.78340 = 2.55294 PER ATOM
NO. OF FILLED LEVELS = 186
IONIZATION POTENTIAL = 10.306072 EV
HOMO LUMO ENERGIES (EV) = -10.306 -1.925
MOLECULAR WEIGHT = 1302.5348
Pressure required to constrain translation vectors
Tv( 103) Pressure: -0.03 GPa
Tv( 104) Pressure: 0.06 GPa
Tv( 105) Pressure: 0.09 GPa
SCF CALCULATIONS = 51
WALL-CLOCK TIME = 8 MINUTES AND 56.375 SECONDS
COMPUTATION TIME = 8 MINUTES AND 52.924 SECONDS
FINAL GEOMETRY OBTAINED
SPARKLE MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ho Complex Sparkle (CAQFUV)
Ho 0.02758930 +1 0.02611321 +1 0.06151653 +1
N 2.54692289 +1 0.01969218 +1 -0.00808435 +1
C 3.28083569 +1 1.17992461 +1 0.00130239 +1
C 4.67254156 +1 1.22135702 +1 0.13164494 +1
H 5.19510267 +1 2.18206369 +1 0.15117883 +1
C 5.37481322 +1 0.02541029 +1 0.25092711 +1
H 6.46691730 +1 0.02361983 +1 0.37888671 +1
C 4.66719409 +1 -1.17766519 +1 0.22161316 +1
H 5.19549499 +1 -2.13310332 +1 0.31572679 +1
C 3.27980017 +1 -1.13871704 +1 0.09754748 +1
N 1.03442390 +1 -2.21593456 +1 0.12105819 +1
C 2.45020193 +1 -2.34275094 +1 0.09919422 +1
N 2.82636007 +1 -3.62965927 +1 0.07463884 +1
N 1.67405936 +1 -4.35073846 +1 0.10675255 +1
H 1.73196783 +1 -5.37233115 +1 0.01633998 +1
C 0.57587843 +1 -3.51361892 +1 0.13741466 +1
N 1.04047232 +1 2.25492382 +1 -0.17535670 +1
C 2.45963865 +1 2.38768477 +1 -0.09850436 +1
N 2.83810044 +1 3.67585623 +1 -0.10956394 +1
N 1.68563716 +1 4.39056341 +1 -0.19998199 +1
H 1.71504809 +1 5.40702858 +1 -0.31490867 +1
C 0.59080405 +1 3.55003503 +1 -0.27898287 +1
O -1.95441256 +1 -0.88574110 +1 -1.11318641 +1
O -1.59926081 +1 1.03036191 +1 -1.50757193 +1
N -2.45004161 +1 0.09134168 +1 -1.79666494 +1
O -3.41469635 +1 0.13146757 +1 -2.48770890 +1
O -1.54447433 +1 -1.04472363 +1 1.63968392 +1
O -1.93628750 +1 0.87300247 +1 1.29092738 +1
N -2.39458633 +1 -0.13275794 +1 1.97360168 +1
O -3.33947092 +1 -0.19402182 +1 2.68993017 +1
O -1.41490530 +1 -2.39478343 +1 -4.44341174 +1
O -2.50094182 +1 -1.02734211 +1 -5.72132068 +1
N -1.62097933 +1 -1.26485029 +1 -4.82428805 +1
O -1.00016304 +1 -0.27377336 +1 -4.38613674 +1
O 0.58134546 +1 -0.39271280 +1 -2.22413950 +1
C -0.79284862 +1 4.00927944 +1 -0.42991466 +1
H -1.01743277 +1 4.28923486 +1 -1.48205547 +1
H -1.01306092 +1 4.90571097 +1 0.17837043 +1
H -1.54104305 +1 3.23713965 +1 -0.15710494 +1
C -0.81010827 +1 -3.97484696 +1 0.21450554 +1
H -1.24116144 +1 -3.78683621 +1 1.22864288 +1
H -0.93702488 +1 -5.05892977 +1 0.03530368 +1
H -1.48146822 +1 -3.44926502 +1 -0.49458658 +1
Ho -1.13814684 +1 -6.29101828 +1 5.32424726 +1
N 3.38880746 +1 -5.00023557 +1 -3.24868499 +1
C 2.66225760 +1 -6.16429070 +1 -3.25187248 +1
C 1.27157241 +1 -6.21343566 +1 -3.38980204 +1
H 0.75724474 +1 -7.17772717 +1 -3.42228528 +1
C 0.56429496 +1 -5.02101787 +1 -3.50676589 +1
H -0.52641884 +1 -5.02441446 +1 -3.64129206 +1
C 1.26470284 +1 -3.81337045 +1 -3.46988938 +1
H 0.73265066 +1 -2.86056734 +1 -3.56571634 +1
C 2.65162130 +1 -3.84318728 +1 -3.34669205 +1
N 4.89005469 +1 -2.75729471 +1 -3.37516330 +1
C 3.47454627 +1 -2.63264258 +1 -3.35514774 +1
N 3.09532122 +1 -1.34513062 +1 -3.35706336 +1
N 4.24769225 +1 -0.62053522 +1 -3.37401825 +1
H 4.18955540 +1 0.40249200 +1 -3.41591677 +1
C 5.34670711 +1 -1.45949643 +1 -3.40262445 +1
N 4.90678447 +1 -7.24087266 +1 -3.07654258 +1
C 3.48650777 +1 -7.36986936 +1 -3.14924183 +1
N 3.10241264 +1 -8.65637166 +1 -3.13941338 +1
N 4.25036882 +1 -9.37541698 +1 -3.04746886 +1
H 4.21575885 +1 -10.39446214 +1 -2.94427630 +1
C 5.34939177 +1 -8.53895743 +1 -2.96602007 +1
O -2.68142210 +1 -6.64854269 +1 -1.37546646 +1
O -3.05415668 +1 -8.56601108 +1 -1.00470481 +1
N -2.20527949 +1 -7.63305959 +1 -0.68968178 +1
O -1.25423326 +1 -7.68259075 +1 0.01910413 +1
O 0.34697776 +1 -5.09182836 +1 3.75317543 +1
O 0.82601598 +1 -7.00297460 +1 4.01640566 +1
N 1.22521851 +1 -5.95272216 +1 3.36258794 +1
O 2.14809691 +1 -5.82631137 +1 2.62776440 +1
O -3.20562208 +1 -5.12722977 +1 1.97296836 +1
O -2.14335051 +1 -6.54404886 +1 3.21648629 +1
N -3.01925570 +1 -6.27138147 +1 2.32110381 +1
O -3.64814771 +1 -7.24039243 +1 1.85472535 +1
O -1.69282500 +1 -5.78708551 +1 7.58970622 +1
C 6.72590516 +1 -9.01906004 +1 -2.81314719 +1
H 6.93958797 +1 -9.33329417 +1 -1.76828417 +1
H 6.94024358 +1 -9.90045046 +1 -3.44609619 +1
H 7.48627664 +1 -8.24993094 +1 -3.05514742 +1
C 6.73346969 +1 -1.00144225 +1 -3.46943634 +1
H 7.16842201 +1 -1.19605824 +1 -4.48133630 +1
H 6.86267732 +1 0.08250181 +1 -3.29132220 +1
H 7.39955239 +1 -1.52887318 +1 -2.75678972 +1
N -3.16123122 +1 1.10254277 +1 5.41634803 +1
C -2.93814813 +1 2.01334968 +1 4.73291546 +1
C -2.66464258 +1 3.13780717 +1 3.89180026 +1
H -3.52252773 +1 3.38820548 +1 3.22715251 +1
H -1.79298032 +1 2.94570851 +1 3.22428367 +1
H -2.41990873 +1 4.04486505 +1 4.47895979 +1
N 2.02462063 +1 -7.22471046 +1 -0.14965775 +1
C 1.80060664 +1 -8.12535590 +1 0.54597806 +1
C 1.52039207 +1 -9.24360633 +1 1.38771979 +1
H 2.36849595 +1 -9.49327234 +1 2.06458427 +1
H 0.63795321 +1 -9.04977658 +1 2.04122729 +1
H 1.28410708 +1 -10.14919849 +1 0.79442351 +1
H 1.45086357 +1 -0.54950276 +1 -2.69689968 +1
H -0.04153604 +1 -0.40344581 +1 -3.04160930 +1
H -1.07695002 +1 -5.78080725 +1 8.40787209 +1
H -2.56651697 +1 -5.62021323 +1 8.04895866 +1
Tv -6.27404418 +1 11.63354225 +1 -1.46807547 +1
Tv 7.03697700 +1 1.28675575 +1 -8.70757876 +1
Tv 3.51021677 +1 1.24594772 +1 7.91291962 +1