GENERAL INFO
| Title: | /AsTaW As01Ta05W06O39-2H-iso-23950443 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114759 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsO39Ta5W6 |
| 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: | -10 |
| 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 | 0.70 |
| System | 0.03 |
| Elapsed | 1.24 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.07 |
| Elapsed | 1.89 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.45 |
| System | 0.06 |
| Elapsed | 2.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.90 |
| System | 0.05 |
| Elapsed | 1.29 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.44 |
| System | 0.06 |
| Elapsed | 2.85 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -362.7176 | eV |
| Kinetic Energy | 419.1128 | eV |
| Coulomb (Steric+OrbInt) Energy | 21.6056 | eV |
| XC Energy | -433.8310 | eV |
| Solvation | -118.6063 | eV |
| Total Bonding Energy | -474.4366 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000060828 |
| Orthogonalized Fragments: | 0.00040772306583 |
| SCF: | 0.00030108323268 |
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 |
|---|---|---|---|
| 8.57663175 | -5.87628375 | -7.81445698 | 13.00596251 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -22.84500213 | 19.53172728 | -12.04068260 | 22.57875890 | 51.33407568 | 0.26624323 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.017134 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.552 | 41.793 | 233.588 | 324.933 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 130.236 | 132.014 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.693 | 226.655 | |
| G (kJ.mol-1 // kcal.mol-1) | -45626.7 // -10905 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.073269 | -2.557959 | 2.613240 |
| Ta | 0.065626 | 2.499873 | -2.561502 |
| Ta | -2.626392 | 2.519954 | 0.076259 |
| Ta | -2.616856 | 0.137473 | 2.641154 |
| Ta | 2.576050 | -0.165379 | 2.553334 |
| As | -0.079454 | -0.057298 | -0.025802 |
| W | -0.143228 | 2.563114 | 2.593742 |
| W | 2.500730 | -2.650487 | 0.070181 |
| W | 2.536825 | 2.590825 | -0.073155 |
| W | -2.638328 | -2.529631 | -0.060318 |
| W | -2.605263 | -0.201222 | -2.666893 |
| W | 2.678956 | 0.114127 | -2.534950 |
| O | 0.934516 | -1.034575 | 0.957204 |
| O | -1.110269 | -1.007905 | -0.982695 |
| O | 0.952825 | 0.929255 | -0.987291 |
| O | -0.989877 | 0.971986 | 1.010847 |
| O | -3.127544 | -1.188025 | 1.197899 |
| O | 3.076705 | -1.130841 | -1.130696 |
| O | -3.073853 | 1.117599 | -1.141762 |
| O | 3.033267 | 1.213345 | 1.124500 |
| O | 1.398849 | -1.227541 | -3.112264 |
| O | 1.141360 | 1.205767 | 2.991780 |
| O | -1.232490 | 1.086017 | -3.079237 |
| O | -1.220856 | -1.190342 | 3.135533 |
| O | -1.171697 | 3.083848 | -1.195213 |
| O | -1.251952 | -3.021542 | 1.162599 |
| O | 1.155997 | 3.070879 | 1.144814 |
| O | 1.258081 | -3.034621 | -1.215042 |
| O | 3.448583 | -1.556900 | 1.465801 |
| O | -3.504604 | -1.574756 | -1.510320 |
| O | 3.473062 | 1.547454 | -1.471841 |
| O | -3.502855 | 1.574800 | 1.619018 |
| O | 1.537775 | -1.554460 | 3.508974 |
| O | 1.620546 | 1.402612 | -3.447915 |
| O | -1.489357 | 1.590981 | 3.538276 |
| O | -1.921978 | -1.459541 | -3.726091 |
| O | -1.612471 | -3.637560 | -1.364273 |
| O | -1.466314 | 3.456210 | 1.569923 |
| O | 1.547014 | -3.500794 | 1.479503 |
| O | 1.579436 | 3.407482 | -1.529835 |
| O | -0.231374 | -3.884680 | 3.802844 |
| O | 4.001315 | -0.143216 | -3.672834 |
| O | -0.171170 | 3.711158 | -3.881337 |
| O | 0.261540 | 3.800002 | 3.783863 |
| O | 3.786926 | -3.824128 | -0.250387 |
| O | 3.755648 | 3.821295 | 0.249194 |
| O | -3.862317 | 3.814013 | -0.230484 |
| O | -3.894838 | -3.730569 | 0.234889 |
| O | -3.990164 | 0.323586 | -3.649438 |
| O | -3.857281 | -0.173989 | 3.915364 |
| O | 3.851679 | 0.208076 | 3.776507 |
| H | 1.239418 | -1.943114 | -2.407677 |
| H | -0.666313 | -3.335752 | -1.347492 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 80 |
| 3,+3 | 12 |
| 3,+1 | 40 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.073269 | -2.557959 | 2.613240 | 0.3882647E+07 |
| 2 | 0.065626 | 2.499873 | -2.561502 | 0.3882646E+07 |
| 3 | -2.626392 | 2.519954 | 0.076259 | 0.3882647E+07 |
| 4 | -2.616856 | 0.137473 | 2.641154 | 0.3882647E+07 |
| 5 | 2.576050 | -0.165379 | 2.553334 | 0.3882647E+07 |
| 6 | -0.079454 | -0.057298 | -0.025802 | 0.4276089E+05 |
| 7 | -0.143228 | 2.563114 | 2.593742 | 0.4361415E+07 |
| 8 | 2.500730 | -2.650487 | 0.070181 | 0.4361415E+07 |
| 9 | 2.536825 | 2.590825 | -0.073155 | 0.4361415E+07 |
| 10 | -2.638328 | -2.529631 | -0.060318 | 0.4361415E+07 |
| 11 | -2.605263 | -0.201222 | -2.666893 | 0.4361415E+07 |
| 12 | 2.678956 | 0.114127 | -2.534950 | 0.4361415E+07 |
| 13 | 0.934516 | -1.034575 | 0.957204 | 0.3189947E+03 |
| 14 | -1.110269 | -1.007905 | -0.982695 | 0.3190880E+03 |
| 15 | 0.952825 | 0.929255 | -0.987291 | 0.3190135E+03 |
| 16 | -0.989877 | 0.971986 | 1.010847 | 0.3189961E+03 |
| 17 | -3.127544 | -1.188025 | 1.197899 | 0.3188523E+03 |
| 18 | 3.076705 | -1.130841 | -1.130696 | 0.3188652E+03 |
| 19 | -3.073853 | 1.117599 | -1.141762 | 0.3188643E+03 |
| 20 | 3.033267 | 1.213345 | 1.124500 | 0.3188676E+03 |
| 21 | 1.398849 | -1.227541 | -3.112264 | 0.3187338E+03 |
| 22 | 1.141360 | 1.205767 | 2.991780 | 0.3188551E+03 |
| 23 | -1.232490 | 1.086017 | -3.079237 | 0.3188080E+03 |
| 24 | -1.220856 | -1.190342 | 3.135533 | 0.3188199E+03 |
| 25 | -1.171697 | 3.083848 | -1.195213 | 0.3188208E+03 |
| 26 | -1.251952 | -3.021542 | 1.162599 | 0.3188466E+03 |
| 27 | 1.155997 | 3.070879 | 1.144814 | 0.3188627E+03 |
| 28 | 1.258081 | -3.034621 | -1.215042 | 0.3190888E+03 |
| 29 | 3.448583 | -1.556900 | 1.465801 | 0.3188845E+03 |
| 30 | -3.504604 | -1.574756 | -1.510320 | 0.3188941E+03 |
| 31 | 3.473062 | 1.547454 | -1.471841 | 0.3189089E+03 |
| 32 | -3.502855 | 1.574800 | 1.619018 | 0.3188507E+03 |
| 33 | 1.537775 | -1.554460 | 3.508974 | 0.3188479E+03 |
| 34 | 1.620546 | 1.402612 | -3.447915 | 0.3189194E+03 |
| 35 | -1.489357 | 1.590981 | 3.538276 | 0.3188873E+03 |
| 36 | -1.921978 | -1.459541 | -3.726091 | 0.3191852E+03 |
| 37 | -1.612471 | -3.637560 | -1.364273 | 0.3186833E+03 |
| 38 | -1.466314 | 3.456210 | 1.569923 | 0.3189262E+03 |
| 39 | 1.547014 | -3.500794 | 1.479503 | 0.3188958E+03 |
| 40 | 1.579436 | 3.407482 | -1.529835 | 0.3188986E+03 |
| 41 | -0.231374 | -3.884680 | 3.802844 | 0.3190673E+03 |
| 42 | 4.001315 | -0.143216 | -3.672834 | 0.3191889E+03 |
| 43 | -0.171170 | 3.711158 | -3.881337 | 0.3190719E+03 |
| 44 | 0.261540 | 3.800002 | 3.783863 | 0.3191926E+03 |
| 45 | 3.786926 | -3.824128 | -0.250387 | 0.3191646E+03 |
| 46 | 3.755648 | 3.821295 | 0.249194 | 0.3191986E+03 |
| 47 | -3.862317 | 3.814013 | -0.230484 | 0.3190444E+03 |
| 48 | -3.894838 | -3.730569 | 0.234889 | 0.3191979E+03 |
| 49 | -3.990164 | 0.323586 | -3.649438 | 0.3191439E+03 |
| 50 | -3.857281 | -0.173989 | 3.915364 | 0.3190733E+03 |
| 51 | 3.851679 | 0.208076 | 3.776507 | 0.3190701E+03 |
| 52 | 1.239418 | -1.943114 | -2.407677 | 0.4233426E+00 |
| 53 | -0.666313 | -3.335752 | -1.347492 | 0.4480441E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.851827 | -2.433593 | -2.436003 | 0.6022737E-02 | 0.2317239E-01 | 0.7567876E-03 | 0.5928783E+00 | 0.3737271E+01 | 0.4434498E-02 | -0.3075899E-02 | 0.1358599E-02 |
| 55 | -1.772069 | 1.708808 | 0.529648 | 0.4137783E-01 | 0.1749097E+00 | 0.7362582E-01 | 0.1950198E+01 | 0.1051956E-01 | 0.4336448E-01 | -0.4300152E-01 | 0.3629549E-03 |
| 58 | -3.037343 | -0.015278 | 0.055578 | 0.5547112E-02 | 0.2118754E-01 | 0.6343072E-03 | 0.5653415E+00 | 0.2177914E+01 | 0.4030348E-02 | -0.2763811E-02 | 0.1266537E-02 |
| 59 | -3.076190 | 0.899784 | 2.090201 | 0.1315194E+00 | 0.5359578E+00 | 0.9426880E+00 | 0.4373194E+01 | 0.1921425E-01 | 0.1869866E+00 | -0.2399838E+00 | -0.5299716E-01 |
| 60 | -3.352194 | 0.081299 | -3.195618 | 0.2197993E+00 | 0.8088169E+00 | 0.2585212E+01 | 0.6820350E+01 | 0.2102450E-01 | 0.3646534E+00 | -0.5271026E+00 | -0.1624492E+00 |
| 62 | -3.282748 | -0.028831 | 3.325133 | 0.2041240E+00 | 0.7704128E+00 | 0.2247658E+01 | 0.6329650E+01 | 0.7339276E-02 | 0.3315873E+00 | -0.4705714E+00 | -0.1389841E+00 |
| 67 | -3.315684 | -3.177711 | 0.097021 | 0.2275658E+00 | 0.8517179E+00 | 0.2820964E+01 | 0.6862713E+01 | 0.2580209E-02 | 0.3854986E+00 | -0.5580678E+00 | -0.1725692E+00 |
| 72 | -2.884802 | -1.811507 | 0.612667 | 0.1548477E+00 | 0.6433679E+00 | 0.1344411E+01 | 0.4782575E+01 | 0.1679509E-01 | 0.2354345E+00 | -0.3100269E+00 | -0.7459248E-01 |
| 73 | -3.065737 | -0.924428 | -2.043716 | 0.1220316E+00 | 0.4650520E+00 | 0.7456757E+00 | 0.4448693E+01 | 0.2240279E-01 | 0.1637117E+00 | -0.2111605E+00 | -0.4744873E-01 |
| 76 | -2.875268 | -0.564811 | 1.876342 | 0.1117712E+00 | 0.4774881E+00 | 0.7053521E+00 | 0.3742832E+01 | 0.1556000E-01 | 0.1540462E+00 | -0.1887205E+00 | -0.3467423E-01 |
| 78 | -2.841830 | 0.493922 | -1.856666 | 0.1026139E+00 | 0.4325883E+00 | 0.5515207E+00 | 0.3582740E+01 | 0.3614368E-02 | 0.1366752E+00 | -0.1652033E+00 | -0.2852812E-01 |
| 83 | -2.853543 | 1.769099 | -0.573754 | 0.1513589E+00 | 0.6288738E+00 | 0.1304483E+01 | 0.4710458E+01 | 0.1665498E-01 | 0.2282408E+00 | -0.2992631E+00 | -0.7102232E-01 |
| 85 | -2.076283 | -3.100113 | -0.744013 | 0.1293620E+00 | 0.4782447E+00 | 0.8270503E+00 | 0.4767682E+01 | 0.1079902E+00 | 0.1747124E+00 | -0.2298636E+00 | -0.5515123E-01 |
| 87 | -1.837050 | -1.729439 | -0.506041 | 0.5274969E-01 | 0.2074710E+00 | 0.1128895E+00 | 0.2464273E+01 | 0.2502211E-01 | 0.5588123E-01 | -0.5989470E-01 | -0.4013470E-02 |
| 89 | 0.106619 | -1.996687 | -1.063714 | 0.7604962E-02 | 0.2882102E-01 | 0.1341828E-02 | 0.7031785E+00 | 0.7383402E+00 | 0.5647933E-02 | -0.4090612E-02 | 0.1557321E-02 |
| 90 | -3.080483 | -2.012335 | -0.834672 | 0.1440912E+00 | 0.5698196E+00 | 0.1098613E+01 | 0.4789293E+01 | 0.6599719E-01 | 0.2086797E+00 | -0.2749044E+00 | -0.6622475E-01 |
| 92 | -3.079413 | 2.013744 | 0.893560 | 0.1197483E+00 | 0.4856968E+00 | 0.7705243E+00 | 0.4127595E+01 | 0.4104794E-02 | 0.1644811E+00 | -0.2075381E+00 | -0.4305693E-01 |
| 93 | -2.010047 | 3.002506 | 0.861234 | 0.9257935E-01 | 0.3828068E+00 | 0.4478135E+00 | 0.3410545E+01 | 0.7852786E-02 | 0.1182003E+00 | -0.1406989E+00 | -0.2249859E-01 |
| 95 | -2.234794 | -0.879813 | -3.234121 | 0.2167709E+00 | 0.8608068E+00 | 0.2649478E+01 | 0.6261941E+01 | 0.1169921E-01 | 0.3680645E+00 | -0.5209274E+00 | -0.1528628E+00 |
| 96 | -1.824371 | -0.586568 | -1.784283 | 0.4638396E-01 | 0.1833601E+00 | 0.8526742E-01 | 0.2250373E+01 | 0.1551703E-01 | 0.4775289E-01 | -0.4966574E-01 | -0.1912854E-02 |
| 97 | -1.873637 | -0.567498 | 2.894107 | 0.1233331E+00 | 0.5295757E+00 | 0.8674658E+00 | 0.3976352E+01 | 0.1178982E-01 | 0.1760034E+00 | -0.2196129E+00 | -0.4360950E-01 |
| 99 | -1.872111 | 0.484063 | -2.872117 | 0.1460353E+00 | 0.5889455E+00 | 0.1162033E+01 | 0.4738430E+01 | 0.1833719E-01 | 0.2144358E+00 | -0.2816352E+00 | -0.6719942E-01 |
| 100 | -0.261636 | -1.315319 | -3.400130 | 0.3915242E-02 | 0.1386639E-01 | 0.3501828E-03 | 0.4833340E+00 | 0.1431651E+00 | 0.2590320E-02 | -0.1714041E-02 | 0.8762787E-03 |
| 101 | -1.894367 | -2.778275 | 0.590136 | 0.1519235E+00 | 0.6191064E+00 | 0.1268356E+01 | 0.4814553E+01 | 0.1911155E-01 | 0.2273811E+00 | -0.2999855E+00 | -0.7260448E-01 |
| 105 | -1.852989 | 2.811112 | -0.596012 | 0.1160441E+00 | 0.4943613E+00 | 0.7585960E+00 | 0.3848342E+01 | 0.1989581E-01 | 0.1616632E+00 | -0.1997360E+00 | -0.3807286E-01 |
| 106 | 0.407892 | -0.528645 | 0.447101 | 0.1781913E+00 | 0.4645911E+00 | 0.1181209E+01 | 0.8369248E+01 | 0.4663704E-02 | 0.2394434E+00 | -0.3627391E+00 | -0.1232957E+00 |
| 108 | 1.715951 | -0.584334 | 1.718948 | 0.4025498E-01 | 0.1700950E+00 | 0.6874007E-01 | 0.1915524E+01 | 0.2041936E-01 | 0.4192504E-01 | -0.4132633E-01 | 0.5987042E-03 |
| 110 | 0.267970 | -1.169611 | -1.888212 | 0.5433094E-02 | 0.2156717E-01 | 0.6536824E-03 | 0.5364947E+00 | 0.5744542E+00 | 0.4076639E-02 | -0.2761486E-02 | 0.1315152E-02 |
| 111 | -0.879597 | -3.402841 | -1.350200 | 0.3235440E+00 | -0.1656849E+01 | 0.5768532E+01 | -0.6341897E+01 | 0.3632755E-02 | 0.1616737E+00 | -0.7375597E+00 | -0.5758860E+00 |
| 113 | -0.625192 | 1.747906 | -2.823850 | 0.1220584E+00 | 0.5312979E+00 | 0.8646020E+00 | 0.3895421E+01 | 0.9377578E-02 | 0.1747842E+00 | -0.2167439E+00 | -0.4195972E-01 |
| 114 | -0.554091 | 1.732956 | 1.765694 | 0.4619647E-01 | 0.1844281E+00 | 0.8321508E-01 | 0.2222290E+01 | 0.3500641E-01 | 0.4781520E-01 | -0.4952339E-01 | -0.1708190E-02 |
| 115 | -0.861596 | 2.035534 | 3.083083 | 0.1557748E+00 | 0.6033986E+00 | 0.1278260E+01 | 0.5150361E+01 | 0.3644042E-01 | 0.2300548E+00 | -0.3092599E+00 | -0.7920515E-01 |
| 117 | -0.613738 | -1.827627 | 2.881676 | 0.1354617E+00 | 0.5657267E+00 | 0.1039328E+01 | 0.4352117E+01 | 0.1889192E-01 | 0.1968756E+00 | -0.2523196E+00 | -0.5544397E-01 |
| 119 | -0.581242 | -0.514184 | -0.486454 | 0.1865489E+00 | 0.4902196E+00 | 0.1301097E+01 | 0.8561378E+01 | 0.2685943E-01 | 0.2565764E+00 | -0.3905979E+00 | -0.1340215E+00 |
| 124 | 0.010557 | -3.240609 | -1.294150 | 0.2414915E-01 | 0.7921240E-01 | 0.2270956E-01 | 0.1755186E+01 | 0.1001417E-01 | 0.1899509E-01 | -0.1818708E-01 | 0.8080126E-03 |
| 125 | -0.089207 | -3.270106 | 3.251578 | 0.2028073E+00 | 0.7690383E+00 | 0.2223761E+01 | 0.6272942E+01 | 0.2293000E-02 | 0.3291786E+00 | -0.4660975E+00 | -0.1369190E+00 |
| 128 | -0.060172 | 3.150073 | -3.269872 | 0.2032160E+00 | 0.7721233E+00 | 0.2237518E+01 | 0.6268876E+01 | 0.3388629E-02 | 0.3303683E+00 | -0.4677057E+00 | -0.1373374E+00 |
| 129 | -0.594034 | 2.800099 | -1.831119 | 0.1428005E+00 | 0.5953255E+00 | 0.1156708E+01 | 0.4515870E+01 | 0.1211793E-01 | 0.2112381E+00 | -0.2736448E+00 | -0.6240672E-01 |
| 130 | 2.016935 | 3.009553 | -0.849815 | 0.1503418E+00 | 0.5927318E+00 | 0.1195812E+01 | 0.4941833E+01 | 0.3463672E-01 | 0.2208379E+00 | -0.2934928E+00 | -0.7265491E-01 |
| 131 | 0.074309 | 3.230201 | 3.235504 | 0.2274639E+00 | 0.8405785E+00 | 0.2787252E+01 | 0.6948467E+01 | 0.6522193E-02 | 0.3834602E+00 | -0.5567758E+00 | -0.1733156E+00 |
| 135 | 0.417179 | 0.417278 | -0.489013 | 0.1767755E+00 | 0.4540814E+00 | 0.1144217E+01 | 0.8449860E+01 | 0.9585931E-03 | 0.2355521E+00 | -0.3575838E+00 | -0.1220317E+00 |
| 137 | 0.492557 | 1.675544 | -1.736287 | 0.4622414E-01 | 0.1949439E+00 | 0.9546749E-01 | 0.2104513E+01 | 0.1342105E-01 | 0.4958490E-01 | -0.5043382E-01 | -0.8489254E-03 |
| 138 | -0.848805 | 3.025612 | 2.035812 | 0.1618694E+00 | 0.6336162E+00 | 0.1395471E+01 | 0.5228713E+01 | 0.4311417E-01 | 0.2436442E+00 | -0.3288844E+00 | -0.8524020E-01 |
| 140 | 0.848855 | -3.043284 | 2.008003 | 0.9840893E-01 | 0.4086177E+00 | 0.5134859E+00 | 0.3537422E+01 | 0.1414898E-01 | 0.1283302E+00 | -0.1545059E+00 | -0.2617574E-01 |
| 142 | 0.850393 | -2.019022 | 3.076323 | 0.1264061E+00 | 0.5117279E+00 | 0.8635403E+00 | 0.4287333E+01 | 0.8518868E-02 | 0.1767025E+00 | -0.2254730E+00 | -0.4877051E-01 |
| 143 | 0.488640 | -1.757601 | 1.747715 | 0.4441403E-01 | 0.1880469E+00 | 0.8712473E-01 | 0.2041176E+01 | 0.1770197E-01 | 0.4733436E-01 | -0.4765699E-01 | -0.3226287E-03 |
| 144 | 0.541846 | 1.835682 | 2.790935 | 0.1523017E+00 | 0.6322272E+00 | 0.1292141E+01 | 0.4734214E+01 | 0.1063926E-01 | 0.2300837E+00 | -0.3021105E+00 | -0.7202686E-01 |
| 145 | 0.883072 | 1.914786 | -3.017214 | 0.9512821E-01 | 0.3941088E+00 | 0.4751513E+00 | 0.3466138E+01 | 0.1056560E-01 | 0.1226030E+00 | -0.1466787E+00 | -0.2407575E-01 |
| 147 | 1.814694 | 0.559726 | 2.774834 | 0.1097053E+00 | 0.4734587E+00 | 0.6813645E+00 | 0.3659123E+01 | 0.2044954E-01 | 0.1510949E+00 | -0.1838252E+00 | -0.3273026E-01 |
| 148 | 0.865301 | 2.967274 | -2.010235 | 0.1092525E+00 | 0.4485678E+00 | 0.6418959E+00 | 0.3835633E+01 | 0.1239342E-01 | 0.1464505E+00 | -0.1807591E+00 | -0.3430859E-01 |
| 149 | 0.545408 | 2.816355 | 1.824489 | 0.1173884E+00 | 0.4855659E+00 | 0.7354696E+00 | 0.3993987E+01 | 0.7685932E-02 | 0.1617337E+00 | -0.2020758E+00 | -0.4034217E-01 |
| 151 | 3.004223 | 0.103117 | -0.069757 | 0.5662298E-02 | 0.2268147E-01 | 0.6899791E-03 | 0.5465081E+00 | 0.9320448E+01 | 0.4296728E-02 | -0.2923089E-02 | 0.1373639E-02 |
| 153 | 1.781342 | 0.511758 | -1.730428 | 0.4041238E-01 | 0.1583690E+00 | 0.5888211E-01 | 0.2070779E+01 | 0.4339748E-01 | 0.4005930E-01 | -0.4052635E-01 | -0.4670476E-03 |
| 155 | 1.831234 | -2.847073 | -0.619227 | 0.1927300E+00 | 0.7484063E+00 | 0.2019082E+01 | 0.5920949E+01 | 0.1670786E-01 | 0.3093708E+00 | -0.4316401E+00 | -0.1222693E+00 |
| 156 | 1.259840 | -2.291668 | -2.019531 | 0.5637123E-01 | 0.1352761E+00 | 0.1327630E+00 | 0.4221705E+01 | 0.4645688E-02 | 0.4634169E-01 | -0.5886434E-01 | -0.1252265E-01 |
| 158 | 1.710077 | 1.729564 | -0.521318 | 0.3937113E-01 | 0.1526734E+00 | 0.5460372E-01 | 0.2056583E+01 | 0.4076781E-01 | 0.3852829E-01 | -0.3888824E-01 | -0.3599465E-03 |
| 160 | 1.685951 | -1.806892 | 0.504088 | 0.4419453E-01 | 0.1754430E+00 | 0.7435274E-01 | 0.2169824E+01 | 0.1219728E-01 | 0.4510219E-01 | -0.4634363E-01 | -0.1241438E-02 |
| 162 | 2.016647 | -0.900887 | 3.050026 | 0.1290036E+00 | 0.5230865E+00 | 0.9034967E+00 | 0.4338866E+01 | 0.1360781E-01 | 0.1817479E+00 | -0.2327241E+00 | -0.5097623E-01 |
| 163 | 1.999433 | -0.605324 | -2.819221 | 0.1464966E+00 | 0.5477620E+00 | 0.1097707E+01 | 0.5121537E+01 | 0.1074321E+00 | 0.2081846E+00 | -0.2794288E+00 | -0.7124415E-01 |
| 165 | 2.102960 | 0.800563 | -3.008188 | 0.1600368E+00 | 0.6222347E+00 | 0.1359997E+01 | 0.5224268E+01 | 0.3404514E-01 | 0.2391525E+00 | -0.3227463E+00 | -0.8359379E-01 |
| 166 | 1.984625 | -3.089073 | 0.824036 | 0.1594668E+00 | 0.6099238E+00 | 0.1335981E+01 | 0.5298113E+01 | 0.3198080E-01 | 0.2362975E+00 | -0.3201141E+00 | -0.8381657E-01 |
| 167 | 1.797571 | 2.829827 | 0.578986 | 0.1544947E+00 | 0.6419518E+00 | 0.1340386E+01 | 0.4774926E+01 | 0.2071541E-01 | 0.2347117E+00 | -0.3089354E+00 | -0.7422371E-01 |
| 168 | 2.871106 | -0.554190 | -1.785581 | 0.1489935E+00 | 0.6178432E+00 | 0.1230068E+01 | 0.4670323E+01 | 0.1973109E-01 | 0.2232042E+00 | -0.2919475E+00 | -0.6874337E-01 |
| 169 | 2.807426 | 0.564121 | 1.795150 | 0.1078466E+00 | 0.4686236E+00 | 0.6640122E+00 | 0.3593076E+01 | 0.1489304E-01 | 0.1482623E+00 | -0.1793686E+00 | -0.3110637E-01 |
| 170 | 3.194025 | -3.283344 | -0.102170 | 0.2235311E+00 | 0.8238284E+00 | 0.2679292E+01 | 0.6886624E+01 | 0.1050122E-01 | 0.3736962E+00 | -0.5414354E+00 | -0.1677391E+00 |
| 171 | 2.788667 | 1.850213 | 0.565025 | 0.1599876E+00 | 0.6617096E+00 | 0.1437931E+01 | 0.4910091E+01 | 0.7718652E-02 | 0.2456622E+00 | -0.3258970E+00 | -0.8023481E-01 |
| 172 | 3.017311 | 2.027148 | -0.814950 | 0.1304436E+00 | 0.5105495E+00 | 0.8781557E+00 | 0.4528422E+01 | 0.2284167E-01 | 0.1814242E+00 | -0.2352111E+00 | -0.5378685E-01 |
| 173 | 2.988778 | -2.059173 | 0.807835 | 0.1218033E+00 | 0.4800921E+00 | 0.7502667E+00 | 0.4295895E+01 | 0.7732277E-02 | 0.1659497E+00 | -0.2118764E+00 | -0.4592671E-01 |
| 174 | 2.791507 | -1.842976 | -0.563614 | 0.1154093E+00 | 0.4693457E+00 | 0.6963133E+00 | 0.4016566E+01 | 0.1797982E-01 | 0.1567725E+00 | -0.1962087E+00 | -0.3943611E-01 |
| 175 | 3.194569 | 3.254676 | 0.099994 | 0.2287452E+00 | 0.8353015E+00 | 0.2794486E+01 | 0.7058133E+01 | 0.4167129E-02 | 0.3848698E+00 | -0.5609142E+00 | -0.1760444E+00 |
| 176 | 3.027684 | -0.903062 | 1.967854 | 0.1326912E+00 | 0.5341992E+00 | 0.9562101E+00 | 0.4452941E+01 | 0.2742299E-01 | 0.1881481E+00 | -0.2427464E+00 | -0.5459831E-01 |
| 177 | 3.392160 | -0.024312 | -3.148977 | 0.2276867E+00 | 0.8327681E+00 | 0.2770194E+01 | 0.7025087E+01 | 0.3432544E-02 | 0.3825559E+00 | -0.5569197E+00 | -0.1743638E+00 |
| 178 | 3.260813 | 0.034090 | 3.209902 | 0.2035921E+00 | 0.7684606E+00 | 0.2235302E+01 | 0.6318196E+01 | 0.1566661E-02 | 0.3303803E+00 | -0.4686454E+00 | -0.1382651E+00 |
| 179 | 3.084893 | 0.875222 | -1.959806 | 0.1387599E+00 | 0.5583689E+00 | 0.1026622E+01 | 0.4589850E+01 | 0.4625250E-01 | 0.1998461E+00 | -0.2600999E+00 | -0.6025383E-01 |
| 180 | -3.289483 | 3.213894 | -0.087508 | 0.1987773E+00 | 0.7525367E+00 | 0.2127610E+01 | 0.6199597E+01 | 0.2641391E-02 | 0.3198155E+00 | -0.4514967E+00 | -0.1316813E+00 |
| 181 | -2.014563 | 0.904504 | 3.102521 | 0.1080407E+00 | 0.4445028E+00 | 0.6269842E+00 | 0.3799424E+01 | 0.1204452E-01 | 0.1444527E+00 | -0.1777798E+00 | -0.3332704E-01 |
| 182 | -1.768469 | 0.538744 | 1.786924 | 0.4038684E-01 | 0.1695717E+00 | 0.6879827E-01 | 0.1931936E+01 | 0.2911937E-01 | 0.4191203E-01 | -0.4143113E-01 | 0.4809045E-03 |
| 183 | -0.629891 | -2.791669 | 1.843214 | 0.1133034E+00 | 0.4910768E+00 | 0.7342531E+00 | 0.3722792E+01 | 0.6603635E-02 | 0.1580201E+00 | -0.1932711E+00 | -0.3525096E-01 |
| 184 | -0.516246 | 0.438311 | 0.474301 | 0.1766416E+00 | 0.4572549E+00 | 0.1146754E+01 | 0.8380624E+01 | 0.8256712E-02 | 0.2358792E+00 | -0.3574447E+00 | -0.1215655E+00 |
| 185 | 1.277039 | -1.782317 | -2.565130 | 0.2991345E+00 | -0.1441942E+01 | 0.4856660E+01 | -0.6394053E+01 | 0.5543385E-02 | 0.1438369E+00 | -0.6481594E+00 | -0.5043225E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -0.064186 | -2.434259 | -0.111290 | 0.3839047E-02 | 0.1529653E-01 | 0.1125431E-03 | 0.4240261E+00 | -0.1942976E+00 | 0.2819677E-02 | -0.1815222E-02 | 0.1004456E-02 |
| 63 | -1.148661 | 1.114841 | -1.153281 | 0.5032776E-02 | 0.1831283E-01 | 0.1221224E-03 | 0.5561651E+00 | -0.1990099E+00 | 0.3476511E-02 | -0.2374815E-02 | 0.1101696E-02 |
| 68 | -1.194053 | -1.091727 | 1.202580 | 0.4988976E-02 | 0.1847555E-01 | 0.1241490E-03 | 0.5432938E+00 | -0.9353054E-01 | 0.3497495E-02 | -0.2376101E-02 | 0.1121394E-02 |
| 77 | 0.976657 | -1.132802 | -1.245105 | 0.4282423E-02 | 0.1690009E-01 | 0.1381856E-03 | 0.4604759E+00 | -0.6095296E+00 | 0.3140934E-02 | -0.2056847E-02 | 0.1084087E-02 |
| 79 | -2.393459 | 0.009465 | 0.098619 | 0.4629423E-02 | 0.1849053E-01 | 0.1553248E-03 | 0.4792278E+00 | -0.3202396E+00 | 0.3450970E-02 | -0.2279309E-02 | 0.1171662E-02 |
| 80 | -1.981588 | 1.973545 | 2.008156 | 0.1156816E-01 | 0.4900185E-01 | 0.1147081E-02 | 0.8320979E+00 | -0.9155251E+00 | 0.9865905E-02 | -0.7481349E-02 | 0.2384557E-02 |
| 94 | -0.024916 | 2.313936 | 0.009160 | 0.4250473E-02 | 0.1700967E-01 | 0.1240129E-03 | 0.4518345E+00 | -0.3205410E+00 | 0.3155176E-02 | -0.2057935E-02 | 0.1097241E-02 |
| 120 | -0.295231 | -0.624140 | -2.782024 | 0.2821473E-02 | 0.1095051E-01 | 0.7583075E-04 | 0.3545185E+00 | -0.3824960E+00 | 0.1986841E-02 | -0.1236055E-02 | 0.7507856E-03 |
| 121 | -0.007678 | -0.049511 | 2.369988 | 0.4207155E-02 | 0.1660613E-01 | 0.1260155E-03 | 0.4549799E+00 | -0.1945719E+00 | 0.3082499E-02 | -0.2013465E-02 | 0.1069034E-02 |
| 139 | 1.093139 | 1.105095 | 1.074857 | 0.4551761E-02 | 0.1768746E-01 | 0.1155015E-03 | 0.4870574E+00 | -0.2805806E+00 | 0.3306859E-02 | -0.2191855E-02 | 0.1115004E-02 |
| 146 | 1.940619 | 1.894189 | -1.932673 | 0.1171309E-01 | 0.5247826E-01 | 0.1199100E-02 | 0.7932670E+00 | -0.7967911E+00 | 0.1048093E-01 | -0.7842294E-02 | 0.2638635E-02 |
| 154 | 2.281666 | -0.026711 | 0.045833 | 0.4357980E-02 | 0.1780764E-01 | 0.1316714E-03 | 0.4499340E+00 | -0.3196360E+00 | 0.3301784E-02 | -0.2151658E-02 | 0.1150126E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -3.027277 | -0.229308 | -0.168087 | 0.5464544E-02 | 0.2190773E-01 | 0.5025102E-03 | 0.5332600E+00 | -0.2153021E+01 | 0.4138060E-02 | -0.2799187E-02 | 0.1338873E-02 |
| 61 | -3.034080 | 0.171769 | 0.248554 | 0.5491415E-02 | 0.2114655E-01 | 0.4968163E-03 | 0.5569899E+00 | -0.2554038E+01 | 0.4015193E-02 | -0.2743747E-02 | 0.1271445E-02 |
| 64 | 0.044008 | -2.970779 | 0.024482 | 0.4289938E-02 | 0.1670194E-01 | 0.3020482E-03 | 0.4673025E+00 | -0.2406469E+01 | 0.3108858E-02 | -0.2042233E-02 | 0.1066626E-02 |
| 65 | -0.592294 | 1.667231 | -0.547451 | 0.7953807E-02 | 0.2908882E-01 | 0.6716529E-03 | 0.7507789E+00 | -0.1438538E+01 | 0.5758107E-02 | -0.4244008E-02 | 0.1514099E-02 |
| 66 | -0.616643 | -1.678272 | 0.560383 | 0.8932907E-02 | 0.3371187E-01 | 0.9492416E-03 | 0.7861129E+00 | -0.1501091E+01 | 0.6722868E-02 | -0.5017768E-02 | 0.1705100E-02 |
| 69 | -1.418968 | 1.078055 | 2.247313 | 0.2423590E-01 | 0.9085385E-01 | 0.1012335E-01 | 0.1539461E+01 | -0.2551515E+01 | 0.2097005E-01 | -0.1922665E-01 | 0.1743407E-02 |
| 70 | -1.725846 | 0.544608 | -0.492706 | 0.9129167E-02 | 0.3395918E-01 | 0.9727023E-03 | 0.8091727E+00 | -0.1514039E+01 | 0.6804815E-02 | -0.5119835E-02 | 0.1684980E-02 |
| 71 | 0.400402 | -1.753669 | -0.713343 | 0.6978867E-02 | 0.2651967E-01 | 0.7010735E-03 | 0.6622469E+00 | -0.1840310E+01 | 0.5151719E-02 | -0.3673520E-02 | 0.1478199E-02 |
| 74 | -1.759671 | -0.523069 | 0.622259 | 0.8260103E-02 | 0.3098079E-01 | 0.7877676E-03 | 0.7507520E+00 | -0.1478750E+01 | 0.6132585E-02 | -0.4519973E-02 | 0.1612612E-02 |
| 75 | -2.279762 | -1.119567 | -1.389979 | 0.2924866E-01 | 0.1192203E+00 | 0.1945264E-01 | 0.1604868E+01 | -0.3928883E+01 | 0.2784226E-01 | -0.2587944E-01 | 0.1962823E-02 |
| 81 | -1.796959 | 1.745204 | -1.784974 | 0.1108903E-01 | 0.4993998E-01 | 0.1672460E-02 | 0.7608876E+00 | -0.1261660E+01 | 0.9906611E-02 | -0.7328225E-02 | 0.2578386E-02 |
| 82 | -2.223012 | 1.343451 | 1.180011 | 0.2477096E-01 | 0.9136867E-01 | 0.1223221E-01 | 0.1587525E+01 | -0.7454090E+01 | 0.2127187E-01 | -0.1970156E-01 | 0.1570303E-02 |
| 84 | -0.355535 | -1.133884 | -2.718587 | 0.3032706E-02 | 0.1167152E-01 | 0.1000027E-03 | 0.3751480E+00 | -0.1320341E+01 | 0.2127694E-02 | -0.1337506E-02 | 0.7901875E-03 |
| 86 | -1.899931 | -2.385409 | -2.381849 | 0.6019338E-02 | 0.2384364E-01 | 0.6938580E-03 | 0.5756455E+00 | -0.4907734E+01 | 0.4545835E-02 | -0.3130760E-02 | 0.1415075E-02 |
| 88 | -1.842156 | -1.757838 | 1.830659 | 0.1153484E-01 | 0.5432094E-01 | 0.1961311E-02 | 0.7470191E+00 | -0.1249630E+01 | 0.1074427E-01 | -0.7908309E-02 | 0.2835962E-02 |
| 91 | -0.187710 | 3.027371 | 0.167695 | 0.5241517E-02 | 0.2075820E-01 | 0.4623421E-03 | 0.5250313E+00 | -0.2239376E+01 | 0.3913813E-02 | -0.2638075E-02 | 0.1275737E-02 |
| 98 | -0.285669 | -0.572047 | -3.110103 | 0.2895034E-02 | 0.1106891E-01 | 0.1018758E-03 | 0.3660983E+00 | -0.1426314E+01 | 0.2013665E-02 | -0.1260102E-02 | 0.7535632E-03 |
| 102 | -1.466629 | 2.188173 | 1.029733 | 0.2515044E-01 | 0.9525876E-01 | 0.1052604E-01 | 0.1561772E+01 | -0.2223849E+01 | 0.2207531E-01 | -0.2033593E-01 | 0.1739379E-02 |
| 103 | -2.025908 | 2.024281 | 2.057379 | 0.1157476E-01 | 0.4931038E-01 | 0.1318914E-02 | 0.8276785E+00 | -0.1068622E+01 | 0.9918945E-02 | -0.7510294E-02 | 0.2408651E-02 |
| 104 | -0.607323 | 0.514007 | -1.688819 | 0.8146387E-02 | 0.3077413E-01 | 0.7796541E-03 | 0.7385317E+00 | -0.1482675E+01 | 0.6076007E-02 | -0.4458483E-02 | 0.1617524E-02 |
| 107 | -0.587203 | -0.581379 | 1.720702 | 0.7725751E-02 | 0.2860237E-01 | 0.6427302E-03 | 0.7274095E+00 | -0.1427409E+01 | 0.5633963E-02 | -0.4117334E-02 | 0.1516629E-02 |
| 109 | 0.069976 | -0.093130 | 2.986616 | 0.4890244E-02 | 0.1866997E-01 | 0.4274220E-03 | 0.5200204E+00 | -0.5979130E+01 | 0.3516194E-02 | -0.2364895E-02 | 0.1151299E-02 |
| 112 | -0.173919 | -2.288006 | -1.129820 | 0.7202762E-02 | 0.2759029E-01 | 0.7912364E-03 | 0.6709478E+00 | -0.1915729E+01 | 0.5369700E-02 | -0.3841828E-02 | 0.1527872E-02 |
| 116 | 2.183096 | 1.261081 | -1.168094 | 0.2474423E-01 | 0.9757502E-01 | 0.1348725E-01 | 0.1483877E+01 | -0.5623994E+01 | 0.2229539E-01 | -0.2019703E-01 | 0.2098364E-02 |
| 118 | 0.512903 | 1.690373 | 0.522661 | 0.7535707E-02 | 0.2943456E-01 | 0.6619423E-03 | 0.6781029E+00 | -0.1399196E+01 | 0.5737413E-02 | -0.4116186E-02 | 0.1621228E-02 |
| 122 | 0.538773 | 0.477612 | 1.670873 | 0.8092527E-02 | 0.3143818E-01 | 0.7775378E-03 | 0.7149835E+00 | -0.1430313E+01 | 0.6176270E-02 | -0.4492996E-02 | 0.1683274E-02 |
| 123 | 1.301423 | -1.186631 | 2.198090 | 0.2446526E-01 | 0.8943627E-01 | 0.1162348E-01 | 0.1588605E+01 | -0.6525229E+01 | 0.2082600E-01 | -0.1929293E-01 | 0.1533067E-02 |
| 126 | 1.667238 | 0.487010 | 0.550205 | 0.7494941E-02 | 0.2897316E-01 | 0.6491379E-03 | 0.6827017E+00 | -0.1410891E+01 | 0.5653028E-02 | -0.4062766E-02 | 0.1590262E-02 |
| 127 | 0.328407 | -1.464215 | -1.718467 | 0.5303122E-02 | 0.2113319E-01 | 0.4811928E-03 | 0.5258567E+00 | -0.2264205E+01 | 0.3985242E-02 | -0.2687186E-02 | 0.1298057E-02 |
| 132 | 1.072743 | 1.342754 | -2.207656 | 0.2580325E-01 | 0.9839972E-01 | 0.1251963E-01 | 0.1577889E+01 | -0.2963414E+01 | 0.2286928E-01 | -0.2113863E-01 | 0.1730649E-02 |
| 133 | 0.448727 | -0.839491 | -1.769617 | 0.5221206E-02 | 0.2050642E-01 | 0.4195595E-03 | 0.5280494E+00 | -0.1877314E+01 | 0.3868921E-02 | -0.2611236E-02 | 0.1257685E-02 |
| 134 | 2.158373 | -1.144577 | 1.332484 | 0.2565086E-01 | 0.9817995E-01 | 0.1346398E-01 | 0.1565886E+01 | -0.4667708E+01 | 0.2276910E-01 | -0.2099322E-01 | 0.1775886E-02 |
| 136 | 2.051602 | 1.999868 | -2.042033 | 0.1179159E-01 | 0.5347814E-01 | 0.1640521E-02 | 0.7871495E+00 | -0.1128971E+01 | 0.1066699E-01 | -0.7964453E-02 | 0.2702541E-02 |
| 141 | 1.016932 | -2.244566 | 1.416653 | 0.2581353E-01 | 0.9812889E-01 | 0.1194908E-01 | 0.1583296E+01 | -0.2608326E+01 | 0.2282844E-01 | -0.2112466E-01 | 0.1703780E-02 |
| 150 | 1.680867 | -0.561444 | -0.519612 | 0.7953306E-02 | 0.3153784E-01 | 0.7629892E-03 | 0.6924059E+00 | -0.1402556E+01 | 0.6166181E-02 | -0.4447902E-02 | 0.1718279E-02 |
| 152 | 1.103250 | 2.150421 | -1.368262 | 0.2577081E-01 | 0.9867451E-01 | 0.1350939E-01 | 0.1570200E+01 | -0.4324139E+01 | 0.2290153E-01 | -0.2113443E-01 | 0.1767098E-02 |
| 157 | 1.763119 | 1.800472 | 1.745705 | 0.1200752E-01 | 0.5859052E-01 | 0.2296477E-02 | 0.7405282E+00 | -0.1262151E+01 | 0.1157292E-01 | -0.8498205E-02 | 0.3074713E-02 |
| 159 | 1.953798 | -1.781366 | -1.742018 | 0.1574134E-01 | 0.7478431E-01 | 0.4432582E-02 | 0.9110433E+00 | -0.1440120E+01 | 0.1530287E-01 | -0.1190967E-01 | 0.3393203E-02 |
| 161 | 3.021715 | -0.162490 | 0.196625 | 0.5552586E-02 | 0.2216767E-01 | 0.5299505E-03 | 0.5412343E+00 | -0.2241552E+01 | 0.4194523E-02 | -0.2847131E-02 | 0.1347393E-02 |
| 164 | 3.003422 | 0.142580 | -0.109681 | 0.5661692E-02 | 0.2293955E-01 | 0.6653165E-03 | 0.5402631E+00 | -0.9714977E+01 | 0.4339649E-02 | -0.2944412E-02 | 0.1395238E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 143 | 1 | 13 | 2.409336 | 2.411428 | 27 |
| 2 | 117 | 1 | 24 | 1.953952 | 1.954129 | 25 |
| 3 | 183 | 1 | 26 | 2.018781 | 2.019108 | 25 |
| 4 | 142 | 1 | 33 | 1.988499 | 1.988777 | 26 |
| 5 | 140 | 1 | 39 | 2.084759 | 2.085039 | 25 |
| 6 | 125 | 1 | 41 | 1.807804 | 1.807808 | 23 |
| 7 | 106 | 2 | 13 | 1.717412 | 1.717423 | 25 |
| 8 | 119 | 2 | 14 | 1.697609 | 1.697649 | 22 |
| 9 | 135 | 2 | 15 | 1.721437 | 1.721461 | 23 |
| 10 | 184 | 2 | 16 | 1.721319 | 1.721331 | 21 |
| 11 | 137 | 3 | 15 | 2.394181 | 2.396285 | 27 |
| 12 | 113 | 3 | 23 | 1.988000 | 1.988325 | 28 |
| 13 | 129 | 3 | 25 | 1.933582 | 1.933795 | 26 |
| 14 | 145 | 3 | 34 | 2.099402 | 2.099701 | 26 |
| 15 | 148 | 3 | 40 | 2.044434 | 2.044674 | 26 |
| 16 | 128 | 3 | 43 | 1.807000 | 1.807005 | 24 |
| 17 | 114 | 4 | 16 | 2.398762 | 2.400832 | 32 |
| 18 | 144 | 4 | 22 | 1.910758 | 1.911155 | 25 |
| 19 | 149 | 4 | 27 | 2.011269 | 2.011646 | 27 |
| 20 | 115 | 4 | 35 | 1.910301 | 1.910699 | 26 |
| 21 | 138 | 4 | 38 | 1.896412 | 1.896878 | 25 |
| 22 | 131 | 4 | 44 | 1.763553 | 1.763565 | 22 |
| 23 | 160 | 5 | 13 | 2.418885 | 2.420402 | 31 |
| 24 | 174 | 5 | 18 | 2.020688 | 2.020979 | 26 |
| 25 | 155 | 5 | 28 | 1.828534 | 1.828704 | 23 |
| 26 | 173 | 5 | 29 | 2.010501 | 2.010983 | 26 |
| 27 | 166 | 5 | 39 | 1.902310 | 1.902697 | 26 |
| 28 | 170 | 5 | 45 | 1.770451 | 1.770467 | 23 |
| 29 | 158 | 6 | 15 | 2.470934 | 2.472566 | 31 |
| 30 | 171 | 6 | 20 | 1.891636 | 1.891963 | 26 |
| 31 | 167 | 6 | 27 | 1.902784 | 1.903253 | 28 |
| 32 | 172 | 6 | 31 | 1.980274 | 1.980761 | 25 |
| 33 | 130 | 6 | 40 | 1.924952 | 1.925478 | 25 |
| 34 | 175 | 6 | 46 | 1.761673 | 1.761684 | 26 |
| 35 | 55 | 7 | 16 | 2.438819 | 2.440558 | 30 |
| 36 | 83 | 7 | 19 | 1.910602 | 1.910854 | 26 |
| 37 | 105 | 7 | 25 | 2.012649 | 2.012797 | 26 |
| 38 | 92 | 7 | 32 | 2.010375 | 2.010624 | 26 |
| 39 | 93 | 7 | 38 | 2.110305 | 2.110576 | 30 |
| 40 | 180 | 7 | 47 | 1.815542 | 1.815556 | 24 |
| 41 | 87 | 8 | 14 | 2.345505 | 2.347654 | 30 |
| 42 | 72 | 8 | 17 | 1.903247 | 1.903591 | 30 |
| 43 | 101 | 8 | 26 | 1.912994 | 1.913340 | 27 |
| 44 | 90 | 8 | 30 | 1.940290 | 1.940920 | 28 |
| 45 | 85 | 8 | 37 | 1.995040 | 1.995966 | 25 |
| 46 | 67 | 8 | 48 | 1.763013 | 1.763032 | 23 |
| 47 | 96 | 9 | 14 | 2.392126 | 2.394523 | 30 |
| 48 | 78 | 9 | 19 | 2.069997 | 2.070210 | 25 |
| 49 | 99 | 9 | 23 | 1.926530 | 1.926855 | 27 |
| 50 | 73 | 9 | 30 | 2.008250 | 2.008765 | 26 |
| 51 | 95 | 9 | 36 | 1.781052 | 1.781117 | 25 |
| 52 | 60 | 9 | 49 | 1.777293 | 1.777313 | 24 |
| 53 | 182 | 10 | 16 | 2.449770 | 2.451643 | 27 |
| 54 | 76 | 10 | 17 | 2.025027 | 2.025229 | 27 |
| 55 | 97 | 10 | 24 | 1.989049 | 1.989236 | 26 |
| 56 | 59 | 10 | 32 | 1.973744 | 1.974041 | 26 |
| 57 | 181 | 10 | 35 | 2.046648 | 2.046904 | 25 |
| 58 | 62 | 10 | 50 | 1.805346 | 1.805351 | 25 |
| 59 | 108 | 11 | 13 | 2.449034 | 2.451108 | 33 |
| 60 | 169 | 11 | 20 | 2.037521 | 2.037734 | 27 |
| 61 | 147 | 11 | 22 | 2.032391 | 2.032607 | 27 |
| 62 | 176 | 11 | 29 | 1.969866 | 1.970184 | 25 |
| 63 | 162 | 11 | 33 | 1.980103 | 1.980375 | 26 |
| 64 | 178 | 11 | 51 | 1.806337 | 1.806345 | 25 |
| 65 | 153 | 12 | 15 | 2.457480 | 2.459069 | 31 |
| 66 | 168 | 12 | 18 | 1.918353 | 1.918992 | 27 |
| 67 | 163 | 12 | 21 | 1.942174 | 1.943020 | 28 |
| 68 | 179 | 12 | 31 | 1.953262 | 1.953778 | 26 |
| 69 | 165 | 12 | 34 | 1.901034 | 1.901482 | 26 |
| 70 | 177 | 12 | 42 | 1.763418 | 1.763428 | 22 |
| 71 | 110 | 14 | 21 | 3.298329 | 3.346171 | 37 |
| 72 | 89 | 14 | 28 | 3.125803 | 3.129491 | 35 |
| 73 | 58 | 17 | 19 | 3.285240 | 3.289598 | 35 |
| 74 | 151 | 18 | 20 | 3.253153 | 3.261486 | 35 |
| 75 | 100 | 21 | 36 | 3.385040 | 3.386968 | 37 |
| 76 | 185 | 21 | 52 | 1.016812 | 1.016885 | 18 |
| 77 | 156 | 28 | 52 | 1.616821 | 1.619818 | 26 |
| 78 | 124 | 28 | 53 | 1.952310 | 1.954565 | 25 |
| 79 | 54 | 36 | 37 | 3.227653 | 3.253690 | 35 |
| 80 | 111 | 37 | 53 | 0.993270 | 0.993347 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 207888.45 |
| System | 572.29 |
| Elapsed | 209508.48 |
Report data
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