GENERAL INFO
| Title: | /SiMoW Si01Mo01W11O40-0H-iso-3265920 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114679 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | MoO40SiW11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.02 |
| Elapsed | 0.62 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.03 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.20 |
| System | 0.02 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -413.1959 | eV |
| Kinetic Energy | 414.4017 | eV |
| Coulomb (Steric+OrbInt) Energy | -54.0386 | eV |
| XC Energy | -398.1418 | eV |
| Solvation | -18.5271 | eV |
| Total Bonding Energy | -469.5017 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076767 |
| Orthogonalized Fragments: | 0.00055294063057 |
| SCF: | 0.00033651188791 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.15519480 | 0.77428169 | -0.87765419 | 1.18062460 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.63088148 | -0.26060455 | 0.29196161 | 1.17395890 | -3.67134465 | 1.45692258 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.811283 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.639 | 41.816 | 225.676 | 317.131 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 124.783 | 126.561 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.484 | 226.446 | |
| G (kJ.mol-1 // kcal.mol-1) | -45163.6 // -10794.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.120644 | -2.518603 | 2.531243 |
| W | -0.119767 | -2.522680 | -2.523877 |
| W | -0.119285 | 2.520403 | 2.531279 |
| W | 2.523470 | -2.532409 | 0.126084 |
| W | 2.511299 | 2.528284 | -0.127577 |
| W | -2.512075 | 2.532354 | 0.114314 |
| W | -2.520263 | -2.528375 | -0.113644 |
| W | -2.531170 | -0.124401 | -2.521190 |
| W | -2.530785 | 0.123920 | 2.520695 |
| W | 2.529104 | -0.115780 | 2.519290 |
| W | 2.524615 | 0.116559 | -2.511850 |
| Mo | 0.113520 | 2.531070 | -2.556527 |
| O | 0.948375 | -0.956159 | 0.955719 |
| O | -0.948566 | -0.948931 | -0.949567 |
| O | 0.970112 | 0.938924 | -0.942126 |
| O | -0.945557 | 0.951920 | 0.949360 |
| O | -3.002189 | -1.148708 | 1.145239 |
| O | 3.005518 | -1.151631 | -1.143523 |
| O | -2.995879 | 1.148586 | -1.147285 |
| O | 2.999505 | 1.144289 | 1.145650 |
| O | 1.142269 | -1.138823 | -2.999017 |
| O | 1.146161 | 1.141572 | 3.006184 |
| O | -1.156508 | 1.151691 | -3.008035 |
| O | -1.149486 | -1.147766 | 2.998234 |
| O | -1.147584 | 3.008226 | -1.146640 |
| O | -1.144020 | -3.004205 | 1.144723 |
| O | 1.143490 | 2.998192 | 1.151552 |
| O | 1.147678 | -2.999201 | -1.148836 |
| O | 3.424722 | -1.524359 | 1.517895 |
| O | -3.424063 | -1.520790 | -1.515615 |
| O | 3.426486 | 1.524009 | -1.518583 |
| O | -3.420795 | 1.517612 | 1.513793 |
| O | 1.521678 | -1.519728 | 3.423903 |
| O | 1.524905 | 1.521622 | -3.425355 |
| O | -1.519305 | 1.512376 | 3.427292 |
| O | -1.517849 | -1.512026 | -3.425060 |
| O | -1.517405 | -3.422358 | -1.522444 |
| O | -1.516240 | 3.423256 | 1.526571 |
| O | 1.514133 | -3.429065 | 1.518604 |
| O | 1.514398 | 3.427000 | -1.519324 |
| O | -0.206256 | -3.721565 | 3.731954 |
| O | 0.207307 | -3.720550 | -3.729366 |
| O | -0.212563 | 3.731138 | -3.745156 |
| O | 0.207083 | 3.720047 | 3.735152 |
| O | 3.722864 | -3.736092 | -0.201101 |
| O | 3.713212 | 3.730499 | 0.201320 |
| O | -3.717652 | 3.732580 | -0.205582 |
| O | -3.722012 | -3.731233 | 0.208011 |
| O | -3.734768 | 0.201447 | -3.721402 |
| O | -3.733206 | -0.203424 | 3.721249 |
| O | 3.731854 | 0.206044 | 3.721368 |
| O | 3.724574 | -0.205346 | -3.717948 |
| Si | 0.006171 | -0.000012 | 0.000051 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 82 |
| 3,+1 | 40 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.120644 | -2.518603 | 2.531243 | 0.4361414E+07 |
| 2 | -0.119767 | -2.522680 | -2.523877 | 0.4361414E+07 |
| 3 | -0.119285 | 2.520403 | 2.531279 | 0.4361414E+07 |
| 4 | 2.523470 | -2.532409 | 0.126084 | 0.4361414E+07 |
| 5 | 2.511299 | 2.528284 | -0.127577 | 0.4361414E+07 |
| 6 | -2.512075 | 2.532354 | 0.114314 | 0.4361414E+07 |
| 7 | -2.520263 | -2.528375 | -0.113644 | 0.4361414E+07 |
| 8 | -2.531170 | -0.124401 | -2.521190 | 0.4361414E+07 |
| 9 | -2.530785 | 0.123920 | 2.520695 | 0.4361414E+07 |
| 10 | 2.529104 | -0.115780 | 2.519290 | 0.4361414E+07 |
| 11 | 2.524615 | 0.116559 | -2.511850 | 0.4361414E+07 |
| 12 | 0.113520 | 2.531070 | -2.556527 | 0.1240649E+06 |
| 13 | 0.948375 | -0.956159 | 0.955719 | 0.3186583E+03 |
| 14 | -0.948566 | -0.948931 | -0.949567 | 0.3186584E+03 |
| 15 | 0.970112 | 0.938924 | -0.942126 | 0.3186614E+03 |
| 16 | -0.945557 | 0.951920 | 0.949360 | 0.3186585E+03 |
| 17 | -3.002189 | -1.148708 | 1.145239 | 0.3188767E+03 |
| 18 | 3.005518 | -1.151631 | -1.143523 | 0.3188783E+03 |
| 19 | -2.995879 | 1.148586 | -1.147285 | 0.3188815E+03 |
| 20 | 2.999505 | 1.144289 | 1.145650 | 0.3188786E+03 |
| 21 | 1.142269 | -1.138823 | -2.999017 | 0.3188789E+03 |
| 22 | 1.146161 | 1.141572 | 3.006184 | 0.3188772E+03 |
| 23 | -1.156508 | 1.151691 | -3.008035 | 0.3189517E+03 |
| 24 | -1.149486 | -1.147766 | 2.998234 | 0.3188768E+03 |
| 25 | -1.147584 | 3.008226 | -1.146640 | 0.3189477E+03 |
| 26 | -1.144020 | -3.004205 | 1.144723 | 0.3188778E+03 |
| 27 | 1.143490 | 2.998192 | 1.151552 | 0.3188778E+03 |
| 28 | 1.147678 | -2.999201 | -1.148836 | 0.3188764E+03 |
| 29 | 3.424722 | -1.524359 | 1.517895 | 0.3189790E+03 |
| 30 | -3.424063 | -1.520790 | -1.515615 | 0.3189795E+03 |
| 31 | 3.426486 | 1.524009 | -1.518583 | 0.3189871E+03 |
| 32 | -3.420795 | 1.517612 | 1.513793 | 0.3189799E+03 |
| 33 | 1.521678 | -1.519728 | 3.423903 | 0.3189797E+03 |
| 34 | 1.524905 | 1.521622 | -3.425355 | 0.3190498E+03 |
| 35 | -1.519305 | 1.512376 | 3.427292 | 0.3189789E+03 |
| 36 | -1.517849 | -1.512026 | -3.425060 | 0.3189797E+03 |
| 37 | -1.517405 | -3.422358 | -1.522444 | 0.3189792E+03 |
| 38 | -1.516240 | 3.423256 | 1.526571 | 0.3189790E+03 |
| 39 | 1.514133 | -3.429065 | 1.518604 | 0.3189797E+03 |
| 40 | 1.514398 | 3.427000 | -1.519324 | 0.3190456E+03 |
| 41 | -0.206256 | -3.721565 | 3.731954 | 0.3193719E+03 |
| 42 | 0.207307 | -3.720550 | -3.729366 | 0.3193723E+03 |
| 43 | -0.212563 | 3.731138 | -3.745156 | 0.3195183E+03 |
| 44 | 0.207083 | 3.720047 | 3.735152 | 0.3193724E+03 |
| 45 | 3.722864 | -3.736092 | -0.201101 | 0.3193731E+03 |
| 46 | 3.713212 | 3.730499 | 0.201320 | 0.3193720E+03 |
| 47 | -3.717652 | 3.732580 | -0.205582 | 0.3193714E+03 |
| 48 | -3.722012 | -3.731233 | 0.208011 | 0.3193727E+03 |
| 49 | -3.734768 | 0.201447 | -3.721402 | 0.3193728E+03 |
| 50 | -3.733206 | -0.203424 | 3.721249 | 0.3193729E+03 |
| 51 | 3.731854 | 0.206044 | 3.721368 | 0.3193721E+03 |
| 52 | 3.724574 | -0.205346 | -3.717948 | 0.3193720E+03 |
| 53 | 0.006171 | -0.000012 | 0.000051 | 0.1943298E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -3.182370 | 0.050932 | -3.170585 | 0.2482433E+00 | 0.9182725E+00 | 0.3359212E+01 | 0.7358188E+01 | 0.1318920E-02 | 0.4345796E+00 | -0.6395911E+00 | -0.2050115E+00 |
| 56 | -0.555507 | -1.784417 | 2.763870 | 0.1445895E+00 | 0.6113961E+00 | 0.1189608E+01 | 0.4489369E+01 | 0.9419388E-02 | 0.2162653E+00 | -0.2796815E+00 | -0.6341625E-01 |
| 58 | -1.704877 | 0.532537 | 1.702076 | 0.5037903E-01 | 0.1941315E+00 | 0.9651277E-01 | 0.2439309E+01 | 0.7318868E-02 | 0.5208637E-01 | -0.5563986E-01 | -0.3553485E-02 |
| 60 | -0.862589 | -1.973390 | -2.985399 | 0.1418180E+00 | 0.5596416E+00 | 0.1067541E+01 | 0.4748856E+01 | 0.3624338E-01 | 0.2040093E+00 | -0.2681082E+00 | -0.6409892E-01 |
| 62 | -0.528971 | -1.702652 | -1.703433 | 0.5101863E-01 | 0.1968446E+00 | 0.9963552E-01 | 0.2456807E+01 | 0.7250363E-02 | 0.5295781E-01 | -0.5670447E-01 | -0.3746663E-02 |
| 64 | 0.865710 | -1.975538 | 2.988545 | 0.1447093E+00 | 0.5707720E+00 | 0.1115015E+01 | 0.4815534E+01 | 0.4015605E-01 | 0.2096525E+00 | -0.2766120E+00 | -0.6695949E-01 |
| 66 | -0.862854 | -2.983690 | -1.979357 | 0.1438592E+00 | 0.5684806E+00 | 0.1102968E+01 | 0.4787699E+01 | 0.3837842E-01 | 0.2081515E+00 | -0.2741829E+00 | -0.6603136E-01 |
| 73 | 0.551489 | -1.781660 | -2.760964 | 0.1424594E+00 | 0.6016313E+00 | 0.1151108E+01 | 0.4450766E+01 | 0.8227434E-02 | 0.2118435E+00 | -0.2732793E+00 | -0.6143573E-01 |
| 76 | 0.529352 | -1.704188 | 1.709803 | 0.5180497E-01 | 0.2005308E+00 | 0.1037471E+00 | 0.2473914E+01 | 0.7371974E-02 | 0.5409245E-01 | -0.5805221E-01 | -0.3959761E-02 |
| 85 | 1.713368 | 0.522238 | -1.693106 | 0.5311802E-01 | 0.2057032E+00 | 0.1102412E+00 | 0.2514443E+01 | 0.7689725E-02 | 0.5583508E-01 | -0.6024436E-01 | -0.4409274E-02 |
| 89 | 1.788525 | 0.553009 | 2.762776 | 0.1427583E+00 | 0.6026847E+00 | 0.1155913E+01 | 0.4458534E+01 | 0.8539945E-02 | 0.2124096E+00 | -0.2741479E+00 | -0.6173838E-01 |
| 91 | 2.764151 | -1.793225 | -0.548937 | 0.1408993E+00 | 0.5945590E+00 | 0.1122550E+01 | 0.4421806E+01 | 0.8890694E-02 | 0.2086358E+00 | -0.2686319E+00 | -0.5999610E-01 |
| 92 | 2.985424 | -1.984154 | 0.865785 | 0.1438837E+00 | 0.5682395E+00 | 0.1102862E+01 | 0.4791091E+01 | 0.3805638E-01 | 0.2081435E+00 | -0.2742272E+00 | -0.6608366E-01 |
| 96 | 1.702969 | -1.710889 | 0.535573 | 0.5072672E-01 | 0.1956797E+00 | 0.9820373E-01 | 0.2447910E+01 | 0.7260934E-02 | 0.5257187E-01 | -0.5622383E-01 | -0.3651956E-02 |
| 97 | -1.701436 | -1.705515 | -0.526659 | 0.5049645E-01 | 0.1944157E+00 | 0.9697284E-01 | 0.2445212E+01 | 0.7341689E-02 | 0.5221044E-01 | -0.5581695E-01 | -0.3606509E-02 |
| 98 | -1.975304 | -2.985945 | -0.862298 | 0.1416881E+00 | 0.5593004E+00 | 0.1065589E+01 | 0.4744501E+01 | 0.3618863E-01 | 0.2037835E+00 | -0.2677418E+00 | -0.6395835E-01 |
| 101 | -2.761132 | -1.789443 | 0.556133 | 0.1436597E+00 | 0.6071797E+00 | 0.1173198E+01 | 0.4472195E+01 | 0.8477375E-02 | 0.2143394E+00 | -0.2768838E+00 | -0.6254445E-01 |
| 102 | -1.980170 | -0.861925 | -2.984408 | 0.1435249E+00 | 0.5670182E+00 | 0.1096750E+01 | 0.4781474E+01 | 0.3848440E-01 | 0.2074690E+00 | -0.2731834E+00 | -0.6571444E-01 |
| 104 | -0.037334 | -0.022782 | -2.903387 | 0.5563899E-02 | 0.2256218E-01 | 0.6943653E-03 | 0.5335774E+00 | 0.3663727E+01 | 0.4261975E-02 | -0.2883404E-02 | 0.1378570E-02 |
| 105 | 0.395347 | -0.395574 | 0.395353 | 0.1402140E+00 | 0.7525195E+00 | 0.1711897E+01 | 0.3465355E+01 | 0.7360418E-03 | 0.2340760E+00 | -0.2800222E+00 | -0.4594618E-01 |
| 107 | 1.705554 | -0.531050 | 1.704478 | 0.5085491E-01 | 0.1959750E+00 | 0.9869427E-01 | 0.2454525E+01 | 0.7330702E-02 | 0.5270522E-01 | -0.5641669E-01 | -0.3711477E-02 |
| 108 | 0.860795 | -2.985098 | 1.980819 | 0.1410998E+00 | 0.5568592E+00 | 0.1055952E+01 | 0.4732368E+01 | 0.3587765E-01 | 0.2026125E+00 | -0.2660101E+00 | -0.6339766E-01 |
| 110 | 3.161556 | 3.178542 | 0.049288 | 0.2476646E+00 | 0.9206658E+00 | 0.3355332E+01 | 0.7310569E+01 | 0.1226569E-02 | 0.4338856E+00 | -0.6376047E+00 | -0.2037191E+00 |
| 111 | -1.783011 | -2.765751 | 0.556367 | 0.1452446E+00 | 0.6139282E+00 | 0.1200680E+01 | 0.4504663E+01 | 0.9349610E-02 | 0.2175522E+00 | -0.2816223E+00 | -0.6407012E-01 |
| 114 | -0.863407 | 1.972545 | 2.990077 | 0.1426215E+00 | 0.5633105E+00 | 0.1081574E+01 | 0.4762558E+01 | 0.3723468E-01 | 0.2056684E+00 | -0.2705091E+00 | -0.6484075E-01 |
| 118 | -0.550758 | 2.765174 | -1.807953 | 0.1280901E+00 | 0.5391685E+00 | 0.8964014E+00 | 0.4159886E+01 | 0.7870442E-02 | 0.1833147E+00 | -0.2318373E+00 | -0.4852260E-01 |
| 120 | -0.861714 | 2.983030 | 1.984999 | 0.1429145E+00 | 0.5644701E+00 | 0.1086719E+01 | 0.4769061E+01 | 0.3734124E-01 | 0.2062447E+00 | -0.2713719E+00 | -0.6512717E-01 |
| 121 | -0.048990 | 2.901872 | 0.047859 | 0.5576461E-02 | 0.2262496E-01 | 0.6916445E-03 | 0.5341006E+00 | 0.4499820E+01 | 0.4274327E-02 | -0.2892414E-02 | 0.1381913E-02 |
| 122 | 0.056173 | -3.170782 | -3.176141 | 0.2482968E+00 | 0.9187807E+00 | 0.3360838E+01 | 0.7356759E+01 | 0.1142654E-02 | 0.4347654E+00 | -0.6398357E+00 | -0.2050703E+00 |
| 123 | -0.004274 | -2.901433 | -0.007620 | 0.5635188E-02 | 0.2286319E-01 | 0.7156175E-03 | 0.5378447E+00 | 0.3386597E+01 | 0.4322901E-02 | -0.2930003E-02 | 0.1392897E-02 |
| 124 | -0.055156 | -3.169471 | 3.180835 | 0.2481648E+00 | 0.9195644E+00 | 0.3360569E+01 | 0.7343975E+01 | 0.1212706E-02 | 0.4346465E+00 | -0.6394018E+00 | -0.2047554E+00 |
| 125 | 0.554586 | -2.760509 | -1.787508 | 0.1432991E+00 | 0.6057419E+00 | 0.1166626E+01 | 0.4464071E+01 | 0.8868987E-02 | 0.2136268E+00 | -0.2758181E+00 | -0.6219129E-01 |
| 126 | 0.858743 | 1.985314 | -2.994992 | 0.1356030E+00 | 0.5317890E+00 | 0.9503019E+00 | 0.4637915E+01 | 0.5118983E-01 | 0.1913978E+00 | -0.2498484E+00 | -0.5845059E-01 |
| 130 | 0.851561 | 2.983564 | -1.995841 | 0.1293528E+00 | 0.5067652E+00 | 0.8561374E+00 | 0.4498827E+01 | 0.4366897E-01 | 0.1794546E+00 | -0.2322179E+00 | -0.5276328E-01 |
| 132 | 0.552368 | 2.759035 | 1.792358 | 0.1431241E+00 | 0.6045397E+00 | 0.1163377E+01 | 0.4463850E+01 | 0.8187591E-02 | 0.2131972E+00 | -0.2752595E+00 | -0.6206231E-01 |
| 133 | 1.981619 | 0.862623 | -2.980225 | 0.1401591E+00 | 0.5528643E+00 | 0.1041744E+01 | 0.4713714E+01 | 0.3635824E-01 | 0.2007292E+00 | -0.2632424E+00 | -0.6251316E-01 |
| 134 | 2.987510 | -0.864463 | 1.975206 | 0.1417226E+00 | 0.5594753E+00 | 0.1066176E+01 | 0.4744939E+01 | 0.3681374E-01 | 0.2038574E+00 | -0.2678460E+00 | -0.6398858E-01 |
| 135 | 1.981582 | -0.861492 | 2.982465 | 0.1403934E+00 | 0.5541391E+00 | 0.1044281E+01 | 0.4715983E+01 | 0.3517107E-01 | 0.2012445E+00 | -0.2639541E+00 | -0.6270968E-01 |
| 136 | 2.900135 | -0.002745 | 0.000159 | 0.5645834E-02 | 0.2289077E-01 | 0.7159782E-03 | 0.5388895E+00 | 0.3270855E+01 | 0.4329111E-02 | -0.2935530E-02 | 0.1393581E-02 |
| 138 | 3.173757 | -0.056447 | -3.164295 | 0.2476498E+00 | 0.9207615E+00 | 0.3355221E+01 | 0.7309078E+01 | 0.1250969E-02 | 0.4338735E+00 | -0.6375566E+00 | -0.2036831E+00 |
| 139 | 3.179869 | 0.057263 | 3.169733 | 0.2482886E+00 | 0.9183288E+00 | 0.3359452E+01 | 0.7359974E+01 | 0.1264398E-02 | 0.4346746E+00 | -0.6397671E+00 | -0.2050924E+00 |
| 140 | 2.755266 | 1.787646 | 0.549038 | 0.1387000E+00 | 0.5856391E+00 | 0.1085787E+01 | 0.4372978E+01 | 0.7768230E-02 | 0.2043143E+00 | -0.2622188E+00 | -0.5790454E-01 |
| 141 | -3.164385 | 3.181725 | -0.057729 | 0.2480708E+00 | 0.9176463E+00 | 0.3354226E+01 | 0.7354681E+01 | 0.1696197E-02 | 0.4341492E+00 | -0.6388869E+00 | -0.2047376E+00 |
| 143 | -1.695887 | 1.708783 | 0.526903 | 0.5082478E-01 | 0.1959800E+00 | 0.9870402E-01 | 0.2452039E+01 | 0.7542234E-02 | 0.5268627E-01 | -0.5637754E-01 | -0.3691275E-02 |
| 146 | -0.387298 | 0.393642 | 0.392680 | 0.1404710E+00 | 0.7539321E+00 | 0.1718611E+01 | 0.3469433E+01 | 0.1073821E-03 | 0.2346436E+00 | -0.2808041E+00 | -0.4616053E-01 |
| 147 | 1.786916 | -2.764975 | -0.552051 | 0.1421634E+00 | 0.6010775E+00 | 0.1146993E+01 | 0.4439451E+01 | 0.8698829E-02 | 0.2113652E+00 | -0.2724610E+00 | -0.6109580E-01 |
| 148 | -1.706423 | -0.531311 | -1.702410 | 0.5066879E-01 | 0.1955413E+00 | 0.9805477E-01 | 0.2444981E+01 | 0.7495341E-02 | 0.5251084E-01 | -0.5613635E-01 | -0.3625508E-02 |
| 150 | -2.754280 | 1.791306 | -0.556152 | 0.1417718E+00 | 0.5992910E+00 | 0.1140594E+01 | 0.4432261E+01 | 0.8168924E-02 | 0.2105574E+00 | -0.2712920E+00 | -0.6073466E-01 |
| 151 | -2.977459 | 1.980999 | 0.857571 | 0.1394511E+00 | 0.5511211E+00 | 0.1029960E+01 | 0.4688881E+01 | 0.3423627E-01 | 0.1995261E+00 | -0.2612719E+00 | -0.6174580E-01 |
| 152 | -0.388613 | -0.392429 | -0.392596 | 0.1404089E+00 | 0.7533625E+00 | 0.1716349E+01 | 0.3469500E+01 | 0.1846063E-03 | 0.2344684E+00 | -0.2805961E+00 | -0.4612775E-01 |
| 153 | 0.002123 | -0.006176 | 2.902060 | 0.5637070E-02 | 0.2286856E-01 | 0.7163432E-03 | 0.5380181E+00 | 0.3360846E+01 | 0.4324080E-02 | -0.2931021E-02 | 0.1393059E-02 |
| 154 | 2.986682 | 0.864620 | -1.971903 | 0.1425685E+00 | 0.5628116E+00 | 0.1080781E+01 | 0.4763825E+01 | 0.3908353E-01 | 0.2055159E+00 | -0.2703290E+00 | -0.6481304E-01 |
| 155 | 2.980913 | 1.981982 | -0.866206 | 0.1425526E+00 | 0.5626074E+00 | 0.1080899E+01 | 0.4764675E+01 | 0.3776098E-01 | 0.2054613E+00 | -0.2702707E+00 | -0.6480943E-01 |
| 156 | -2.982995 | -1.980815 | -0.858558 | 0.1409124E+00 | 0.5568551E+00 | 0.1053974E+01 | 0.4721932E+01 | 0.3550123E-01 | 0.2023688E+00 | -0.2655239E+00 | -0.6315507E-01 |
| 157 | -1.791378 | -0.552113 | 2.759043 | 0.1406343E+00 | 0.5941033E+00 | 0.1119340E+01 | 0.4411337E+01 | 0.8449682E-02 | 0.2082168E+00 | -0.2679077E+00 | -0.5969096E-01 |
| 158 | 1.784386 | -0.551532 | -2.755405 | 0.1433057E+00 | 0.6061075E+00 | 0.1167668E+01 | 0.4461723E+01 | 0.8479695E-02 | 0.2136964E+00 | -0.2758659E+00 | -0.6216954E-01 |
| 159 | 1.969386 | 2.989386 | -0.867906 | 0.1466337E+00 | 0.5780705E+00 | 0.1148603E+01 | 0.4860587E+01 | 0.4314490E-01 | 0.2134185E+00 | -0.2823194E+00 | -0.6890087E-01 |
| 160 | -2.988771 | -0.866825 | -1.974400 | 0.1445490E+00 | 0.5708351E+00 | 0.1113527E+01 | 0.4806116E+01 | 0.3899584E-01 | 0.2094517E+00 | -0.2761945E+00 | -0.6674288E-01 |
| 162 | -1.780423 | 2.769229 | -0.557751 | 0.1479492E+00 | 0.6227984E+00 | 0.1243841E+01 | 0.4579169E+01 | 0.1247229E-01 | 0.2226289E+00 | -0.2895581E+00 | -0.6692928E-01 |
| 163 | -1.970904 | 2.988338 | 0.865108 | 0.1425654E+00 | 0.5627678E+00 | 0.1079969E+01 | 0.4764029E+01 | 0.3796132E-01 | 0.2055047E+00 | -0.2703175E+00 | -0.6481277E-01 |
| 164 | -0.551603 | -2.761308 | 1.789121 | 0.1402503E+00 | 0.5919844E+00 | 0.1112031E+01 | 0.4406994E+01 | 0.8176165E-02 | 0.2073671E+00 | -0.2667380E+00 | -0.5937097E-01 |
| 165 | -1.794840 | 0.553907 | -2.764096 | 0.1406652E+00 | 0.5915347E+00 | 0.1115137E+01 | 0.4432110E+01 | 0.1006767E-01 | 0.2078286E+00 | -0.2677734E+00 | -0.5994488E-01 |
| 166 | -2.986774 | 0.865059 | 1.973081 | 0.1455333E+00 | 0.5743789E+00 | 0.1129548E+01 | 0.4830793E+01 | 0.3990355E-01 | 0.2113426E+00 | -0.2790904E+00 | -0.6774783E-01 |
| 167 | -1.980822 | 0.861785 | 2.985391 | 0.1431834E+00 | 0.5656336E+00 | 0.1091451E+01 | 0.4774186E+01 | 0.3718001E-01 | 0.2067906E+00 | -0.2721728E+00 | -0.6538220E-01 |
| 168 | -0.527240 | 1.702944 | 1.707119 | 0.5092038E-01 | 0.1964996E+00 | 0.9920978E-01 | 0.2453226E+01 | 0.7275693E-02 | 0.5283569E-01 | -0.5654647E-01 | -0.3710781E-02 |
| 169 | -0.557182 | 1.798221 | -2.776644 | 0.1352132E+00 | 0.5717275E+00 | 0.1012370E+01 | 0.4293282E+01 | 0.1438947E-01 | 0.1975624E+00 | -0.2521929E+00 | -0.5463053E-01 |
| 170 | 0.536965 | 1.706467 | -1.720146 | 0.4340614E-01 | 0.1720151E+00 | 0.7176795E-01 | 0.2147659E+01 | 0.4347614E-02 | 0.4406208E-01 | -0.4512040E-01 | -0.1058315E-02 |
| 171 | 0.554090 | 1.782118 | 2.768104 | 0.1429298E+00 | 0.6041902E+00 | 0.1159896E+01 | 0.4456332E+01 | 0.8768619E-02 | 0.2128847E+00 | -0.2747218E+00 | -0.6183715E-01 |
| 172 | 1.974723 | -2.991774 | 0.866425 | 0.1442752E+00 | 0.5692619E+00 | 0.1107902E+01 | 0.4804193E+01 | 0.3936571E-01 | 0.2088288E+00 | -0.2753422E+00 | -0.6651335E-01 |
| 173 | 1.707037 | 1.699332 | -0.528869 | 0.5289072E-01 | 0.2049397E+00 | 0.1091876E+00 | 0.2505838E+01 | 0.7272132E-02 | 0.5555434E-01 | -0.5987377E-01 | -0.4319427E-02 |
| 174 | 2.764769 | -0.558464 | -1.778801 | 0.1444749E+00 | 0.6112115E+00 | 0.1188449E+01 | 0.4484794E+01 | 0.9219934E-02 | 0.2160835E+00 | -0.2793641E+00 | -0.6328062E-01 |
| 175 | -2.762673 | 0.552990 | -1.785489 | 0.1432453E+00 | 0.6062635E+00 | 0.1167072E+01 | 0.4457440E+01 | 0.9081566E-02 | 0.2136432E+00 | -0.2757206E+00 | -0.6207734E-01 |
| 176 | -2.897981 | -0.004631 | -0.005683 | 0.5595298E-02 | 0.2272038E-01 | 0.7039520E-03 | 0.5348552E+00 | 0.3616256E+01 | 0.4293069E-02 | -0.2906041E-02 | 0.1387027E-02 |
| 177 | -3.181369 | -0.052218 | 3.170316 | 0.2484489E+00 | 0.9183852E+00 | 0.3362932E+01 | 0.7367441E+01 | 0.1152304E-02 | 0.4349871E+00 | -0.6403778E+00 | -0.2053908E+00 |
| 178 | 2.763640 | 0.555121 | 1.783243 | 0.1460567E+00 | 0.6171702E+00 | 0.1214300E+01 | 0.4522834E+01 | 0.9614763E-02 | 0.2191683E+00 | -0.2840440E+00 | -0.6487574E-01 |
| 179 | -2.765692 | -0.553249 | 1.784360 | 0.1423705E+00 | 0.6019353E+00 | 0.1150767E+01 | 0.4443889E+01 | 0.8910545E-02 | 0.2117781E+00 | -0.2730724E+00 | -0.6129430E-01 |
| 180 | -3.170524 | -3.179227 | 0.059361 | 0.2484128E+00 | 0.9182520E+00 | 0.3361805E+01 | 0.7366729E+01 | 0.1202331E-02 | 0.4348967E+00 | -0.6402305E+00 | -0.2053337E+00 |
| 181 | 1.779002 | 2.762413 | 0.553179 | 0.1428573E+00 | 0.6051073E+00 | 0.1161614E+01 | 0.4445816E+01 | 0.9054983E-02 | 0.2129427E+00 | -0.2746086E+00 | -0.6166587E-01 |
| 182 | 3.172422 | -3.183700 | -0.049926 | 0.2484154E+00 | 0.9188181E+00 | 0.3363264E+01 | 0.7362319E+01 | 0.1166035E-02 | 0.4349960E+00 | -0.6402875E+00 | -0.2052915E+00 |
| 183 | -0.059803 | 3.172996 | -3.192147 | 0.2376684E+00 | 0.8621869E+00 | 0.3017666E+01 | 0.7288377E+01 | 0.3522956E-03 | 0.4055288E+00 | -0.5955108E+00 | -0.1899820E+00 |
| 184 | 0.056282 | 3.169491 | 3.182639 | 0.2483145E+00 | 0.9187251E+00 | 0.3361007E+01 | 0.7358076E+01 | 0.1122945E-02 | 0.4347896E+00 | -0.6398978E+00 | -0.2051083E+00 |
| 185 | 0.405753 | 0.388102 | -0.389457 | 0.1420578E+00 | 0.7682248E+00 | 0.1774519E+01 | 0.3469232E+01 | 0.3725878E-02 | 0.2390854E+00 | -0.2861146E+00 | -0.4702917E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.672791 | -0.513796 | 0.517378 | 0.8926961E-02 | 0.3557157E-01 | 0.9712199E-03 | 0.7441885E+00 | -0.1405254E+01 | 0.7031592E-02 | -0.5170293E-02 | 0.1861299E-02 |
| 57 | -2.890354 | 0.157831 | 0.156407 | 0.5564088E-02 | 0.2311412E-01 | 0.6054770E-03 | 0.5208658E+00 | -0.2982946E+01 | 0.4353992E-02 | -0.2929456E-02 | 0.1424537E-02 |
| 59 | -1.229334 | -2.166389 | -1.214869 | 0.2885650E-01 | 0.1125330E+00 | 0.1768310E-01 | 0.1662415E+01 | -0.4563077E+01 | 0.2655035E-01 | -0.2496746E-01 | 0.1582891E-02 |
| 61 | 0.517611 | -1.673697 | -0.514269 | 0.8990605E-02 | 0.3583983E-01 | 0.9883133E-03 | 0.7474153E+00 | -0.1407760E+01 | 0.7089441E-02 | -0.5218923E-02 | 0.1870518E-02 |
| 63 | -0.514734 | -1.675826 | 0.514217 | 0.8988423E-02 | 0.3590690E-01 | 0.9886434E-03 | 0.7457177E+00 | -0.1404261E+01 | 0.7100167E-02 | -0.5223609E-02 | 0.1876558E-02 |
| 65 | -1.736840 | -1.738900 | 1.734504 | 0.1229133E-01 | 0.6195553E-01 | 0.2552950E-02 | 0.7281120E+00 | -0.1242754E+01 | 0.1220553E-01 | -0.8922174E-02 | 0.3283354E-02 |
| 69 | -0.150835 | -0.137014 | -2.896548 | 0.5551433E-02 | 0.2292386E-01 | 0.6157953E-03 | 0.5231996E+00 | -0.3773178E+01 | 0.4320383E-02 | -0.2909801E-02 | 0.1410582E-02 |
| 70 | -1.222255 | -1.220611 | -2.167060 | 0.2886776E-01 | 0.1125994E+00 | 0.1770363E-01 | 0.1662515E+01 | -0.4559244E+01 | 0.2656649E-01 | -0.2498314E-01 | 0.1583358E-02 |
| 71 | -0.517305 | -0.512960 | 1.673920 | 0.8988144E-02 | 0.3590619E-01 | 0.9901185E-03 | 0.7456938E+00 | -0.1405857E+01 | 0.7099991E-02 | -0.5223434E-02 | 0.1876557E-02 |
| 74 | 1.737076 | -1.733879 | -1.736007 | 0.1227145E-01 | 0.6179838E-01 | 0.2540004E-02 | 0.7279961E+00 | -0.1242575E+01 | 0.1217427E-01 | -0.8898947E-02 | 0.3275324E-02 |
| 75 | 0.516443 | -0.518318 | -1.668329 | 0.9101977E-02 | 0.3628533E-01 | 0.1013009E-02 | 0.7535435E+00 | -0.1407884E+01 | 0.7186829E-02 | -0.5302326E-02 | 0.1884504E-02 |
| 77 | 0.159100 | -0.162669 | 2.892363 | 0.5607335E-02 | 0.2328367E-01 | 0.6147634E-03 | 0.5237885E+00 | -0.3001314E+01 | 0.4388766E-02 | -0.2956615E-02 | 0.1432151E-02 |
| 80 | -0.497274 | 1.678325 | -0.531819 | 0.8706738E-02 | 0.3441119E-01 | 0.9234672E-03 | 0.7379143E+00 | -0.1421900E+01 | 0.6793219E-02 | -0.4983641E-02 | 0.1809578E-02 |
| 81 | 0.174099 | 0.190441 | -2.894608 | 0.5498131E-02 | 0.2297026E-01 | 0.5727812E-03 | 0.5138136E+00 | -0.2421806E+01 | 0.4320145E-02 | -0.2897725E-02 | 0.1422421E-02 |
| 82 | 1.678444 | 0.501751 | 0.526805 | 0.9156914E-02 | 0.3657462E-01 | 0.1028885E-02 | 0.7551188E+00 | -0.1407451E+01 | 0.7246527E-02 | -0.5349400E-02 | 0.1897127E-02 |
| 84 | 0.517458 | 0.513246 | 1.676102 | 0.8984816E-02 | 0.3581338E-01 | 0.9852536E-03 | 0.7471650E+00 | -0.1406057E+01 | 0.7083834E-02 | -0.5214324E-02 | 0.1869511E-02 |
| 86 | 1.681721 | -0.531782 | -0.501096 | 0.9092829E-02 | 0.3629701E-01 | 0.1011573E-02 | 0.7520395E+00 | -0.1405633E+01 | 0.7186868E-02 | -0.5299483E-02 | 0.1887385E-02 |
| 88 | 1.117240 | 1.333773 | -2.161501 | 0.2740545E-01 | 0.1065333E+00 | 0.1511972E-01 | 0.1611348E+01 | -0.3480401E+01 | 0.2490815E-01 | -0.2318296E-01 | 0.1725185E-02 |
| 90 | 2.178507 | 1.222512 | -1.217126 | 0.2953515E-01 | 0.1157584E+00 | 0.1866394E-01 | 0.1679936E+01 | -0.4471065E+01 | 0.2739584E-01 | -0.2585209E-01 | 0.1543754E-02 |
| 93 | 2.893005 | -0.166002 | 0.162761 | 0.5612666E-02 | 0.2331029E-01 | 0.6132138E-03 | 0.5240195E+00 | -0.2913916E+01 | 0.4394010E-02 | -0.2960445E-02 | 0.1433564E-02 |
| 94 | 2.167324 | -1.224930 | 1.227655 | 0.2886622E-01 | 0.1125150E+00 | 0.1768556E-01 | 0.1663615E+01 | -0.4568638E+01 | 0.2655172E-01 | -0.2497471E-01 | 0.1577015E-02 |
| 95 | 2.885999 | 0.159754 | -0.161546 | 0.5613245E-02 | 0.2329672E-01 | 0.6078831E-03 | 0.5244150E+00 | -0.2870577E+01 | 0.4391834E-02 | -0.2959489E-02 | 0.1432345E-02 |
| 99 | 0.164463 | -2.893106 | 0.161692 | 0.5598926E-02 | 0.2327222E-01 | 0.6081953E-03 | 0.5227371E+00 | -0.2840873E+01 | 0.4385589E-02 | -0.2953123E-02 | 0.1432466E-02 |
| 100 | -0.156624 | -2.892156 | -0.160198 | 0.5607662E-02 | 0.2327924E-01 | 0.6171615E-03 | 0.5239391E+00 | -0.3072636E+01 | 0.4388078E-02 | -0.2956345E-02 | 0.1431732E-02 |
| 103 | -2.166520 | -1.231103 | -1.213123 | 0.2878199E-01 | 0.1122360E+00 | 0.1758801E-01 | 0.1659646E+01 | -0.4564162E+01 | 0.2646734E-01 | -0.2487568E-01 | 0.1591666E-02 |
| 106 | -1.670249 | 0.516412 | -0.514657 | 0.8964639E-02 | 0.3585059E-01 | 0.9865895E-03 | 0.7435981E+00 | -0.1405312E+01 | 0.7085866E-02 | -0.5209084E-02 | 0.1876781E-02 |
| 109 | 1.223845 | -2.172576 | 1.223427 | 0.2903517E-01 | 0.1134318E+00 | 0.1797932E-01 | 0.1666296E+01 | -0.4581106E+01 | 0.2678077E-01 | -0.2520357E-01 | 0.1577195E-02 |
| 112 | -1.731206 | 1.745534 | -1.743603 | 0.1215193E-01 | 0.6126806E-01 | 0.2498188E-02 | 0.7224166E+00 | -0.1247757E+01 | 0.1205555E-01 | -0.8794093E-02 | 0.3261461E-02 |
| 113 | -1.220021 | 2.168245 | 1.224160 | 0.2888893E-01 | 0.1126953E+00 | 0.1774182E-01 | 0.1663131E+01 | -0.4574773E+01 | 0.2659201E-01 | -0.2501019E-01 | 0.1581813E-02 |
| 116 | -0.163473 | 0.159195 | 2.894065 | 0.5602656E-02 | 0.2328348E-01 | 0.6109432E-03 | 0.5230646E+00 | -0.2887144E+01 | 0.4388028E-02 | -0.2955187E-02 | 0.1432841E-02 |
| 117 | -0.504028 | 0.530290 | -1.679890 | 0.8642666E-02 | 0.3414167E-01 | 0.9081090E-03 | 0.7346399E+00 | -0.1420791E+01 | 0.6735356E-02 | -0.4935293E-02 | 0.1800063E-02 |
| 119 | -0.136752 | 2.894737 | 0.136629 | 0.5570521E-02 | 0.2294036E-01 | 0.6299775E-03 | 0.5258227E+00 | -0.4711805E+01 | 0.4326000E-02 | -0.2916910E-02 | 0.1409090E-02 |
| 127 | 1.100462 | 2.158256 | -1.351918 | 0.2726770E-01 | 0.1055982E+00 | 0.1459606E-01 | 0.1612022E+01 | -0.3198374E+01 | 0.2469247E-01 | -0.2298540E-01 | 0.1707073E-02 |
| 128 | 0.522573 | 1.669113 | 0.517326 | 0.9035625E-02 | 0.3598920E-01 | 0.9967334E-03 | 0.7505356E+00 | -0.1408074E+01 | 0.7123666E-02 | -0.5250031E-02 | 0.1873634E-02 |
| 129 | 1.734743 | 1.733497 | 1.738865 | 0.1226873E-01 | 0.6178158E-01 | 0.2538676E-02 | 0.7279248E+00 | -0.1242995E+01 | 0.1217078E-01 | -0.8896161E-02 | 0.3274617E-02 |
| 131 | 0.180637 | 2.897542 | -0.186050 | 0.5496865E-02 | 0.2295880E-01 | 0.5661496E-03 | 0.5138729E+00 | -0.2319116E+01 | 0.4318046E-02 | -0.2896392E-02 | 0.1421654E-02 |
| 137 | 1.239294 | -1.209555 | 2.170556 | 0.2911642E-01 | 0.1139096E+00 | 0.1814864E-01 | 0.1667052E+01 | -0.4622794E+01 | 0.2689716E-01 | -0.2531692E-01 | 0.1580248E-02 |
| 142 | -2.163326 | 1.231607 | 1.212468 | 0.2883359E-01 | 0.1126232E+00 | 0.1773411E-01 | 0.1658886E+01 | -0.4623244E+01 | 0.2655508E-01 | -0.2495435E-01 | 0.1600724E-02 |
| 144 | -1.225150 | 1.217564 | 2.168168 | 0.2876407E-01 | 0.1119984E+00 | 0.1748944E-01 | 0.1661443E+01 | -0.4504710E+01 | 0.2641968E-01 | -0.2483977E-01 | 0.1579910E-02 |
| 161 | -2.889432 | -0.154295 | -0.155043 | 0.5570244E-02 | 0.2311696E-01 | 0.6110188E-03 | 0.5217624E+00 | -0.3163708E+01 | 0.4355391E-02 | -0.2931543E-02 | 0.1423848E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 67 | 0.001468 | -2.322933 | -0.000697 | 0.4886940E-02 | 0.2030548E-01 | 0.1935161E-03 | 0.4775970E+00 | -0.2429920E+00 | 0.3788323E-02 | -0.2500276E-02 | 0.1288047E-02 |
| 68 | -1.092323 | -1.090886 | 1.090664 | 0.5106161E-02 | 0.2016359E-01 | 0.1427351E-03 | 0.5174513E+00 | -0.1937920E-01 | 0.3795334E-02 | -0.2549772E-02 | 0.1245562E-02 |
| 72 | -1.073802 | 1.099608 | -1.103498 | 0.5010575E-02 | 0.1963697E-01 | 0.1361076E-03 | 0.5148546E+00 | -0.5144463E-01 | 0.3694085E-02 | -0.2478929E-02 | 0.1215156E-02 |
| 78 | 1.095084 | -1.098883 | -1.087144 | 0.5159537E-02 | 0.2034511E-01 | 0.1451922E-03 | 0.5218004E+00 | -0.3579048E-01 | 0.3833188E-02 | -0.2580099E-02 | 0.1253089E-02 |
| 79 | 2.333844 | -0.020610 | 0.016540 | 0.4936661E-02 | 0.2049743E-01 | 0.1998945E-03 | 0.4811746E+00 | -0.2420378E+00 | 0.3827189E-02 | -0.2530022E-02 | 0.1297167E-02 |
| 83 | 1.091394 | 1.090386 | 1.099329 | 0.5157277E-02 | 0.2033598E-01 | 0.1450070E-03 | 0.5216535E+00 | -0.1248617E-01 | 0.3831345E-02 | -0.2578693E-02 | 0.1252651E-02 |
| 87 | -0.002547 | 0.000584 | 2.322894 | 0.4886277E-02 | 0.2030243E-01 | 0.1933270E-03 | 0.4775606E+00 | -0.2435119E+00 | 0.3787724E-02 | -0.2499840E-02 | 0.1287884E-02 |
| 115 | 0.014831 | 2.321369 | -0.021593 | 0.4815583E-02 | 0.1990776E-01 | 0.1865768E-03 | 0.4753413E+00 | -0.2856502E+00 | 0.3712251E-02 | -0.2447562E-02 | 0.1264689E-02 |
| 145 | 0.001776 | 0.020935 | -2.321950 | 0.4810909E-02 | 0.1990428E-01 | 0.1866487E-03 | 0.4746557E+00 | -0.2735362E+00 | 0.3711032E-02 | -0.2445996E-02 | 0.1265036E-02 |
| 149 | -2.321071 | 0.002276 | 0.002744 | 0.4859320E-02 | 0.2016918E-01 | 0.1913454E-03 | 0.4763039E+00 | -0.2410135E+00 | 0.3761807E-02 | -0.2481320E-02 | 0.1280487E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 76 | 1 | 13 | 2.368258 | 2.368911 | 27 |
| 2 | 56 | 1 | 24 | 1.926267 | 1.926629 | 23 |
| 3 | 164 | 1 | 26 | 1.938458 | 1.938813 | 23 |
| 4 | 64 | 1 | 33 | 1.938424 | 1.938991 | 23 |
| 5 | 108 | 1 | 39 | 1.948382 | 1.948996 | 24 |
| 6 | 124 | 1 | 41 | 1.730805 | 1.730812 | 23 |
| 7 | 62 | 2 | 14 | 2.375299 | 2.375960 | 27 |
| 8 | 73 | 2 | 21 | 1.932240 | 1.932600 | 23 |
| 9 | 125 | 2 | 28 | 1.929826 | 1.930234 | 27 |
| 10 | 60 | 2 | 36 | 1.946326 | 1.946942 | 25 |
| 11 | 66 | 2 | 37 | 1.940536 | 1.941108 | 23 |
| 12 | 122 | 2 | 42 | 1.730628 | 1.730633 | 23 |
| 13 | 170 | 3 | 15 | 2.423833 | 2.424408 | 27 |
| 14 | 169 | 3 | 23 | 1.928605 | 1.929141 | 25 |
| 15 | 118 | 3 | 25 | 1.950857 | 1.951378 | 23 |
| 16 | 126 | 3 | 34 | 1.940581 | 1.941335 | 23 |
| 17 | 130 | 3 | 40 | 1.959831 | 1.960611 | 23 |
| 18 | 183 | 3 | 43 | 1.720272 | 1.720288 | 21 |
| 19 | 168 | 4 | 16 | 2.375990 | 2.376648 | 27 |
| 20 | 171 | 4 | 22 | 1.930820 | 1.931231 | 26 |
| 21 | 132 | 4 | 27 | 1.930422 | 1.930774 | 23 |
| 22 | 114 | 4 | 35 | 1.943968 | 1.944543 | 23 |
| 23 | 120 | 4 | 38 | 1.943209 | 1.943823 | 28 |
| 24 | 184 | 4 | 44 | 1.730599 | 1.730605 | 22 |
| 25 | 96 | 5 | 13 | 2.377768 | 2.378433 | 27 |
| 26 | 91 | 5 | 18 | 1.936703 | 1.937107 | 26 |
| 27 | 147 | 5 | 28 | 1.932904 | 1.933311 | 25 |
| 28 | 92 | 5 | 29 | 1.940504 | 1.941115 | 26 |
| 29 | 172 | 5 | 39 | 1.939553 | 1.940166 | 24 |
| 30 | 182 | 5 | 45 | 1.730447 | 1.730451 | 20 |
| 31 | 173 | 6 | 15 | 2.358986 | 2.359666 | 27 |
| 32 | 140 | 6 | 20 | 1.942909 | 1.943267 | 23 |
| 33 | 181 | 6 | 27 | 1.930773 | 1.931135 | 23 |
| 34 | 155 | 6 | 31 | 1.944488 | 1.945050 | 23 |
| 35 | 159 | 6 | 40 | 1.933509 | 1.934052 | 23 |
| 36 | 110 | 6 | 46 | 1.731499 | 1.731506 | 23 |
| 37 | 143 | 7 | 16 | 2.376774 | 2.377427 | 27 |
| 38 | 150 | 7 | 19 | 1.934041 | 1.934427 | 25 |
| 39 | 162 | 7 | 25 | 1.917888 | 1.918290 | 23 |
| 40 | 151 | 7 | 32 | 1.952950 | 1.953566 | 24 |
| 41 | 163 | 7 | 38 | 1.944187 | 1.944762 | 23 |
| 42 | 141 | 7 | 47 | 1.730980 | 1.730984 | 20 |
| 43 | 97 | 8 | 14 | 2.379842 | 2.380501 | 27 |
| 44 | 101 | 8 | 17 | 1.928865 | 1.929266 | 25 |
| 45 | 111 | 8 | 26 | 1.924564 | 1.924929 | 23 |
| 46 | 156 | 8 | 30 | 1.948745 | 1.949330 | 23 |
| 47 | 98 | 8 | 37 | 1.946702 | 1.947316 | 25 |
| 48 | 180 | 8 | 48 | 1.730470 | 1.730473 | 21 |
| 49 | 148 | 9 | 14 | 2.377916 | 2.378582 | 27 |
| 50 | 175 | 9 | 19 | 1.929784 | 1.930195 | 27 |
| 51 | 165 | 9 | 23 | 1.937814 | 1.938204 | 23 |
| 52 | 160 | 9 | 30 | 1.938644 | 1.939210 | 23 |
| 53 | 102 | 9 | 36 | 1.941470 | 1.942087 | 27 |
| 54 | 54 | 9 | 49 | 1.730703 | 1.730706 | 21 |
| 55 | 58 | 10 | 16 | 2.380678 | 2.381348 | 27 |
| 56 | 179 | 10 | 17 | 1.932273 | 1.932637 | 23 |
| 57 | 157 | 10 | 24 | 1.937322 | 1.937678 | 23 |
| 58 | 166 | 10 | 32 | 1.936065 | 1.936637 | 23 |
| 59 | 167 | 10 | 35 | 1.942376 | 1.942948 | 23 |
| 60 | 177 | 10 | 50 | 1.730404 | 1.730408 | 20 |
| 61 | 107 | 11 | 13 | 2.376909 | 2.377565 | 27 |
| 62 | 178 | 11 | 20 | 1.922482 | 1.922844 | 23 |
| 63 | 89 | 11 | 22 | 1.931458 | 1.931858 | 26 |
| 64 | 134 | 11 | 29 | 1.946540 | 1.947116 | 23 |
| 65 | 135 | 11 | 33 | 1.950462 | 1.951045 | 23 |
| 66 | 139 | 11 | 51 | 1.730656 | 1.730664 | 24 |
| 67 | 85 | 12 | 15 | 2.357286 | 2.357950 | 27 |
| 68 | 174 | 12 | 18 | 1.926627 | 1.927036 | 28 |
| 69 | 158 | 12 | 21 | 1.929818 | 1.930174 | 23 |
| 70 | 154 | 12 | 31 | 1.944445 | 1.945055 | 29 |
| 71 | 133 | 12 | 34 | 1.951439 | 1.951994 | 23 |
| 72 | 138 | 12 | 52 | 1.731530 | 1.731538 | 24 |
| 73 | 105 | 13 | 53 | 1.647807 | 1.647810 | 24 |
| 74 | 152 | 14 | 53 | 1.647345 | 1.647347 | 25 |
| 75 | 185 | 15 | 53 | 1.642705 | 1.642709 | 21 |
| 76 | 146 | 16 | 53 | 1.647164 | 1.647165 | 22 |
| 77 | 176 | 17 | 19 | 3.245499 | 3.253377 | 35 |
| 78 | 136 | 18 | 20 | 3.242159 | 3.250188 | 35 |
| 79 | 104 | 21 | 23 | 3.245137 | 3.254109 | 35 |
| 80 | 153 | 22 | 24 | 3.242087 | 3.249816 | 35 |
| 81 | 121 | 25 | 27 | 3.245121 | 3.256140 | 35 |
| 82 | 123 | 26 | 28 | 3.242270 | 3.250048 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 50523.60 |
| System | 1673.06 |
| Elapsed | 53107.75 |
Report data
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