GENERAL INFO
| Title: | /AsTaW As01Ta06W05O39-2H-iso-1451670 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114926 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsO39Ta6W5 |
| 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: | -11 |
| 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 | 0.03 |
| Elapsed | 4.95 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.05 |
| Elapsed | 1.89 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.04 |
| Elapsed | 1.62 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 3.03 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -356.0092 | eV |
| Kinetic Energy | 418.0779 | eV |
| Coulomb (Steric+OrbInt) Energy | 44.6645 | eV |
| XC Energy | -440.3178 | eV |
| Solvation | -143.4221 | eV |
| Total Bonding Energy | -477.0067 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000060170 |
| Orthogonalized Fragments: | 0.00040143498401 |
| SCF: | 0.00029715101006 |
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 |
|---|---|---|---|
| 11.70130423 | -6.40516829 | 12.06184117 | 17.98429075 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.72169581 | 4.51784953 | -45.70371075 | 41.03617730 | 35.62228480 | -1.31448149 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.972679 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.549 | 41.813 | 239.251 | 330.613 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 129.793 | 131.570 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 222.386 | 228.347 | |
| G (kJ.mol-1 // kcal.mol-1) | -45883.6 // -10966.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.092360 | -2.565977 | 2.565484 |
| W | -0.108356 | 2.573781 | 2.579993 |
| W | 2.531892 | -2.596435 | 0.045395 |
| W | 2.571064 | 2.575437 | -0.101787 |
| W | -2.568068 | 0.125519 | 2.585728 |
| As | -0.087660 | -0.074524 | -0.063412 |
| Ta | 0.048989 | 2.500974 | -2.613820 |
| Ta | -2.590083 | 2.532874 | 0.033284 |
| Ta | -2.664382 | -2.557037 | -0.149039 |
| Ta | -2.671960 | -0.217048 | -2.767841 |
| Ta | 2.568441 | -0.142975 | 2.574504 |
| Ta | 2.664326 | 0.127693 | -2.605303 |
| O | 0.942579 | -1.026754 | 0.949456 |
| O | -1.102144 | -1.023116 | -1.025870 |
| O | 0.949882 | 0.919344 | -1.008984 |
| O | -0.991888 | 0.963535 | 0.989821 |
| O | -3.067840 | -1.124876 | 1.264770 |
| O | 3.124639 | -1.212418 | -1.096289 |
| O | -3.123516 | 1.161059 | -1.112934 |
| O | 3.028817 | 1.207376 | 1.174689 |
| O | 1.461304 | -1.331553 | -3.207507 |
| O | 1.126148 | 1.187149 | 3.045242 |
| O | -1.244360 | 1.183626 | -3.137378 |
| O | -1.134886 | -1.117152 | 3.069910 |
| O | -1.163603 | 3.127893 | -1.172834 |
| O | -1.174386 | -2.983157 | 1.252479 |
| O | 1.157226 | 3.045936 | 1.186983 |
| O | 1.221431 | -3.114262 | -1.098868 |
| O | 3.427977 | -1.585584 | 1.556400 |
| O | -3.580125 | -1.625675 | -1.569323 |
| O | 3.516804 | 1.561022 | -1.416604 |
| O | -3.451660 | 1.527413 | 1.677383 |
| O | 1.459474 | -1.543125 | 3.504407 |
| O | 1.607964 | 1.505589 | -3.488656 |
| O | -1.484419 | 1.524708 | 3.495988 |
| O | -1.994223 | -1.444694 | -3.943647 |
| O | -1.569904 | -3.791196 | -1.294440 |
| O | -1.477148 | 3.446876 | 1.617832 |
| O | 1.503756 | -3.450293 | 1.590531 |
| O | 1.573328 | 3.420194 | -1.466789 |
| O | -0.256149 | -3.781329 | 3.802099 |
| O | 4.042599 | -0.086032 | -3.756050 |
| O | -0.168009 | 3.807332 | -3.855823 |
| O | 0.250459 | 3.779675 | 3.821672 |
| O | 3.770506 | -3.851085 | -0.164299 |
| O | 3.760981 | 3.823417 | 0.278687 |
| O | -3.861111 | 3.826900 | -0.169143 |
| O | -3.944053 | -3.750396 | 0.319151 |
| O | -4.115906 | 0.401917 | -3.717579 |
| O | -3.717922 | -0.209382 | 3.885155 |
| O | 3.814554 | 0.197349 | 3.843219 |
| H | 1.152385 | -1.934787 | -2.478471 |
| H | -0.629225 | -3.468826 | -1.267072 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 79 |
| 3,+1 | 39 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.092360 | -2.565977 | 2.565484 | 0.4361415E+07 |
| 2 | -0.108356 | 2.573781 | 2.579993 | 0.4361415E+07 |
| 3 | 2.531892 | -2.596435 | 0.045395 | 0.4361415E+07 |
| 4 | 2.571064 | 2.575437 | -0.101787 | 0.4361415E+07 |
| 5 | -2.568068 | 0.125519 | 2.585728 | 0.4361415E+07 |
| 6 | -0.087660 | -0.074524 | -0.063412 | 0.4276092E+05 |
| 7 | 0.048989 | 2.500974 | -2.613820 | 0.3882647E+07 |
| 8 | -2.590083 | 2.532874 | 0.033284 | 0.3882647E+07 |
| 9 | -2.664382 | -2.557037 | -0.149039 | 0.3882647E+07 |
| 10 | -2.671960 | -0.217048 | -2.767841 | 0.3882647E+07 |
| 11 | 2.568441 | -0.142975 | 2.574504 | 0.3882647E+07 |
| 12 | 2.664326 | 0.127693 | -2.605303 | 0.3882647E+07 |
| 13 | 0.942579 | -1.026754 | 0.949456 | 0.3190045E+03 |
| 14 | -1.102144 | -1.023116 | -1.025870 | 0.3190893E+03 |
| 15 | 0.949882 | 0.919344 | -1.008984 | 0.3190125E+03 |
| 16 | -0.991888 | 0.963535 | 0.989821 | 0.3190041E+03 |
| 17 | -3.067840 | -1.124876 | 1.264770 | 0.3188594E+03 |
| 18 | 3.124639 | -1.212418 | -1.096289 | 0.3188500E+03 |
| 19 | -3.123516 | 1.161059 | -1.112934 | 0.3189153E+03 |
| 20 | 3.028817 | 1.207376 | 1.174689 | 0.3188428E+03 |
| 21 | 1.461304 | -1.331553 | -3.207507 | 0.3186307E+03 |
| 22 | 1.126148 | 1.187149 | 3.045242 | 0.3188610E+03 |
| 23 | -1.244360 | 1.183626 | -3.137378 | 0.3187977E+03 |
| 24 | -1.134886 | -1.117152 | 3.069910 | 0.3188581E+03 |
| 25 | -1.163603 | 3.127893 | -1.172834 | 0.3188020E+03 |
| 26 | -1.174386 | -2.983157 | 1.252479 | 0.3188965E+03 |
| 27 | 1.157226 | 3.045936 | 1.186983 | 0.3188458E+03 |
| 28 | 1.221431 | -3.114262 | -1.098868 | 0.3191205E+03 |
| 29 | 3.427977 | -1.585584 | 1.556400 | 0.3188844E+03 |
| 30 | -3.580125 | -1.625675 | -1.569323 | 0.3188329E+03 |
| 31 | 3.516804 | 1.561022 | -1.416604 | 0.3188884E+03 |
| 32 | -3.451660 | 1.527413 | 1.677383 | 0.3189217E+03 |
| 33 | 1.459474 | -1.543125 | 3.504407 | 0.3188848E+03 |
| 34 | 1.607964 | 1.505589 | -3.488656 | 0.3188441E+03 |
| 35 | -1.484419 | 1.524708 | 3.495988 | 0.3188980E+03 |
| 36 | -1.994223 | -1.444694 | -3.943647 | 0.3190261E+03 |
| 37 | -1.569904 | -3.791196 | -1.294440 | 0.3186316E+03 |
| 38 | -1.477148 | 3.446876 | 1.617832 | 0.3189419E+03 |
| 39 | 1.503756 | -3.450293 | 1.590531 | 0.3189035E+03 |
| 40 | 1.573328 | 3.420194 | -1.466789 | 0.3189236E+03 |
| 41 | -0.256149 | -3.781329 | 3.802099 | 0.3191737E+03 |
| 42 | 4.042599 | -0.086032 | -3.756050 | 0.3190599E+03 |
| 43 | -0.168009 | 3.807332 | -3.855823 | 0.3190422E+03 |
| 44 | 0.250459 | 3.779675 | 3.821672 | 0.3191744E+03 |
| 45 | 3.770506 | -3.851085 | -0.164299 | 0.3191467E+03 |
| 46 | 3.760981 | 3.823417 | 0.278687 | 0.3191787E+03 |
| 47 | -3.861111 | 3.826900 | -0.169143 | 0.3190223E+03 |
| 48 | -3.944053 | -3.750396 | 0.319151 | 0.3190592E+03 |
| 49 | -4.115906 | 0.401917 | -3.717579 | 0.3189901E+03 |
| 50 | -3.717922 | -0.209382 | 3.885155 | 0.3191800E+03 |
| 51 | 3.814554 | 0.197349 | 3.843219 | 0.3190589E+03 |
| 52 | 1.152385 | -1.934787 | -2.478471 | 0.4439971E+00 |
| 53 | -0.629225 | -3.468826 | -1.267072 | 0.4464195E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | 0.112306 | -2.027517 | -1.019904 | 0.7598248E-02 | 0.2864510E-01 | 0.1328405E-02 | 0.7064562E+00 | 0.6914836E+00 | 0.5617371E-02 | -0.4073468E-02 | 0.1543904E-02 |
| 55 | -3.139704 | -2.054432 | -0.907085 | 0.1467946E+00 | 0.5902382E+00 | 0.1181614E+01 | 0.4769095E+01 | 0.5422299E-01 | 0.2156606E+00 | -0.2837617E+00 | -0.6810108E-01 |
| 56 | -3.140339 | -0.956914 | -2.128616 | 0.1048753E+00 | 0.4238759E+00 | 0.5785957E+00 | 0.3791663E+01 | 0.8226827E-02 | 0.1376124E+00 | -0.1692559E+00 | -0.3164345E-01 |
| 59 | -3.187794 | -0.053983 | 3.286374 | 0.2253039E+00 | 0.8347177E+00 | 0.2735815E+01 | 0.6886860E+01 | 0.2494858E-02 | 0.3786439E+00 | -0.5486085E+00 | -0.1699645E+00 |
| 60 | -2.903934 | 0.506635 | -1.895288 | 0.7320252E-01 | 0.3150139E+00 | 0.2778371E+00 | 0.2802163E+01 | 0.1142100E-01 | 0.8928234E-01 | -0.9981119E-01 | -0.1052886E-01 |
| 62 | -3.025712 | 0.875151 | 2.090924 | 0.1646282E+00 | 0.6409240E+00 | 0.1444785E+01 | 0.5316762E+01 | 0.4633123E-01 | 0.2488057E+00 | -0.3373804E+00 | -0.8857468E-01 |
| 65 | -1.849516 | -0.602646 | -1.860722 | 0.3622411E-01 | 0.1527862E+00 | 0.5551455E-01 | 0.1788650E+01 | 0.3231109E-01 | 0.3685107E-01 | -0.3550560E-01 | 0.1345475E-02 |
| 66 | -3.350880 | -3.197520 | 0.100817 | 0.2006018E+00 | 0.7720141E+00 | 0.2205282E+01 | 0.6135917E+01 | 0.5252933E-02 | 0.3260446E+00 | -0.4590857E+00 | -0.1330411E+00 |
| 67 | -2.866407 | 1.795836 | -0.580241 | 0.1715189E+00 | 0.6986685E+00 | 0.1664536E+01 | 0.5222302E+01 | 0.1694885E-01 | 0.2684721E+00 | -0.3622772E+00 | -0.9380503E-01 |
| 68 | -3.032321 | 1.999625 | 0.898187 | 0.9191585E-01 | 0.3822435E+00 | 0.4449684E+00 | 0.3374870E+01 | 0.8926724E-02 | 0.1174582E+00 | -0.1393555E+00 | -0.2189730E-01 |
| 72 | -2.867551 | -1.799374 | 0.598281 | 0.1036737E+00 | 0.4487775E+00 | 0.6073301E+00 | 0.3513149E+01 | 0.9383270E-03 | 0.1404889E+00 | -0.1687833E+00 | -0.2829447E-01 |
| 79 | -2.307722 | -0.875408 | -3.397269 | 0.1908234E+00 | 0.7536297E+00 | 0.2021743E+01 | 0.5783284E+01 | 0.9885821E-02 | 0.3072072E+00 | -0.4260070E+00 | -0.1187998E+00 |
| 83 | -2.820362 | -0.542812 | 1.876344 | 0.1619837E+00 | 0.6660191E+00 | 0.1469325E+01 | 0.4980181E+01 | 0.1269925E-01 | 0.2492072E+00 | -0.3319096E+00 | -0.8270239E-01 |
| 84 | -1.803341 | -0.536846 | 2.825761 | 0.1346729E+00 | 0.5623316E+00 | 0.9950796E+00 | 0.4335986E+01 | 0.1456553E-01 | 0.1953162E+00 | -0.2500494E+00 | -0.5473327E-01 |
| 85 | -1.917229 | 0.523002 | -2.954569 | 0.1093339E+00 | 0.4633266E+00 | 0.6664951E+00 | 0.3718069E+01 | 0.1999010E-01 | 0.1489994E+00 | -0.1821672E+00 | -0.3316780E-01 |
| 88 | -1.746726 | 0.532153 | 1.753259 | 0.4731539E-01 | 0.1859079E+00 | 0.8643078E-01 | 0.2294313E+01 | 0.1990483E-01 | 0.4875678E-01 | -0.5103657E-01 | -0.2279795E-02 |
| 89 | -1.982953 | 0.866609 | 3.051692 | 0.1272813E+00 | 0.5008732E+00 | 0.8309734E+00 | 0.4430911E+01 | 0.3880062E-01 | 0.1759507E+00 | -0.2266831E+00 | -0.5073242E-01 |
| 92 | -0.539755 | 1.735407 | 1.750565 | 0.4308712E-01 | 0.1698806E+00 | 0.6933348E-01 | 0.2148070E+01 | 0.3632988E-01 | 0.4351825E-01 | -0.4456635E-01 | -0.1048093E-02 |
| 93 | -0.255149 | -1.359147 | -3.551652 | 0.3344392E-02 | 0.1080621E-01 | 0.2103705E-03 | 0.4769454E+00 | 0.1205986E+00 | 0.2015783E-02 | -0.1330015E-02 | 0.6857684E-03 |
| 94 | -2.070545 | -3.197483 | -0.748142 | 0.1232590E+00 | 0.4699937E+00 | 0.7887607E+00 | 0.4475953E+01 | 0.9840398E-01 | 0.1659852E+00 | -0.2144719E+00 | -0.4848675E-01 |
| 96 | -1.878188 | -2.771226 | 0.591161 | 0.9490135E-01 | 0.4118338E+00 | 0.5012774E+00 | 0.3303786E+01 | 0.2622021E-01 | 0.1253311E+00 | -0.1477037E+00 | -0.2237263E-01 |
| 98 | -1.755747 | 1.712389 | 0.497402 | 0.4176351E-01 | 0.1755424E+00 | 0.7518486E-01 | 0.1973450E+01 | 0.1767666E-01 | 0.4369141E-01 | -0.4349721E-01 | 0.1941953E-03 |
| 100 | 0.288549 | -1.336823 | -1.892027 | 0.5255836E-02 | 0.2032559E-01 | 0.5955628E-03 | 0.5386495E+00 | 0.1116672E+01 | 0.3843781E-02 | -0.2606163E-02 | 0.1237617E-02 |
| 101 | -1.839503 | -1.747428 | -0.566325 | 0.4992685E-01 | 0.2101950E+00 | 0.1145222E+00 | 0.2219292E+01 | 0.2791812E-01 | 0.5446933E-01 | -0.5638992E-01 | -0.1920586E-02 |
| 103 | -0.009171 | 3.034128 | 0.024129 | 0.5234801E-02 | 0.2018801E-01 | 0.5638988E-03 | 0.5387079E+00 | 0.3741623E+01 | 0.3817811E-02 | -0.2588620E-02 | 0.1229191E-02 |
| 104 | -0.841916 | -3.540362 | -1.272834 | 0.3212604E+00 | -0.1624064E+01 | 0.5638148E+01 | -0.6393993E+01 | 0.2100064E-02 | 0.1619999E+00 | -0.7300157E+00 | -0.5680158E+00 |
| 106 | -0.020010 | 0.046086 | 3.010668 | 0.5942155E-02 | 0.2352619E-01 | 0.7864860E-03 | 0.5709983E+00 | 0.2455625E+01 | 0.4480758E-02 | -0.3079967E-02 | 0.1400790E-02 |
| 107 | -0.839421 | 2.006732 | 3.050632 | 0.1383150E+00 | 0.5356590E+00 | 0.9877885E+00 | 0.4758905E+01 | 0.3688491E-01 | 0.1954911E+00 | -0.2570675E+00 | -0.6157636E-01 |
| 108 | -0.586294 | -2.773683 | 1.860122 | 0.1682374E+00 | 0.6990156E+00 | 0.1607805E+01 | 0.5054336E+01 | 0.1983238E-01 | 0.2637134E+00 | -0.3526729E+00 | -0.8895951E-01 |
| 111 | -0.840128 | 3.026080 | 2.056243 | 0.1657394E+00 | 0.6523059E+00 | 0.1476318E+01 | 0.5282887E+01 | 0.4206884E-01 | 0.2523034E+00 | -0.3415303E+00 | -0.8922693E-01 |
| 112 | -0.558643 | -1.792479 | 2.818194 | 0.1328497E+00 | 0.5414970E+00 | 0.9478143E+00 | 0.4401675E+01 | 0.1303592E-01 | 0.1895617E+00 | -0.2437492E+00 | -0.5418748E-01 |
| 115 | -0.581763 | -0.532410 | -0.526676 | 0.1895577E+00 | 0.5053206E+00 | 0.1354161E+01 | 0.8529990E+01 | 0.2050108E-01 | 0.2638193E+00 | -0.4013084E+00 | -0.1374891E+00 |
| 116 | 0.411941 | 0.404025 | -0.518464 | 0.1773737E+00 | 0.4555896E+00 | 0.1150241E+01 | 0.8469437E+01 | 0.5438049E-02 | 0.2367061E+00 | -0.3595148E+00 | -0.1228087E+00 |
| 121 | -0.522328 | 0.423664 | 0.444467 | 0.1721848E+00 | 0.4332853E+00 | 0.1057771E+01 | 0.8475470E+01 | 0.5482962E-02 | 0.2252266E+00 | -0.3421318E+00 | -0.1169053E+00 |
| 124 | -0.066281 | 3.201749 | -3.280030 | 0.1987570E+00 | 0.7525657E+00 | 0.2130571E+01 | 0.6198302E+01 | 0.2649012E-02 | 0.3197872E+00 | -0.4514329E+00 | -0.1316457E+00 |
| 125 | -0.595448 | 2.823614 | -1.846923 | 0.1251651E+00 | 0.5244089E+00 | 0.8765184E+00 | 0.4115431E+01 | 0.1661470E-01 | 0.1773252E+00 | -0.2235481E+00 | -0.4622295E-01 |
| 126 | 0.084212 | 3.223860 | 3.249468 | 0.2250517E+00 | 0.8282952E+00 | 0.2715883E+01 | 0.6927320E+01 | 0.7024074E-02 | 0.3771269E+00 | -0.5471801E+00 | -0.1700531E+00 |
| 128 | -2.000571 | 3.004568 | 0.866011 | 0.8580660E-01 | 0.3590290E+00 | 0.3821152E+00 | 0.3203943E+01 | 0.8202191E-02 | 0.1077677E+00 | -0.1257781E+00 | -0.1801044E-01 |
| 129 | 2.094950 | 0.859442 | -3.064425 | 0.1405214E+00 | 0.5608468E+00 | 0.1071603E+01 | 0.4666663E+01 | 0.2342182E-01 | 0.2025279E+00 | -0.2648442E+00 | -0.6231622E-01 |
| 130 | 0.406169 | -0.534136 | 0.423947 | 0.1733503E+00 | 0.4382753E+00 | 0.1080695E+01 | 0.8473717E+01 | 0.4208784E-02 | 0.2277884E+00 | -0.3460080E+00 | -0.1182196E+00 |
| 133 | 0.506525 | -1.762373 | 1.724072 | 0.4793622E-01 | 0.1896072E+00 | 0.8985532E-01 | 0.2298959E+01 | 0.1364493E-01 | 0.4976367E-01 | -0.5212554E-01 | -0.2361868E-02 |
| 136 | 0.481899 | 1.672206 | -1.774890 | 0.4266819E-01 | 0.1785903E+00 | 0.7862965E-01 | 0.2010306E+01 | 0.1486102E-01 | 0.4472428E-01 | -0.4480097E-01 | -0.7669022E-04 |
| 137 | 0.844663 | -3.020334 | 2.036573 | 0.1484726E+00 | 0.5759001E+00 | 0.1150911E+01 | 0.4981306E+01 | 0.5716223E-01 | 0.2155139E+00 | -0.2870529E+00 | -0.7153893E-01 |
| 139 | 0.818944 | -2.010914 | 3.049957 | 0.1416922E+00 | 0.5592909E+00 | 0.1051274E+01 | 0.4744809E+01 | 0.2714238E-01 | 0.2037872E+00 | -0.2677516E+00 | -0.6396443E-01 |
| 140 | 0.549203 | 1.829914 | 2.813965 | 0.1511986E+00 | 0.6297224E+00 | 0.1278547E+01 | 0.4695808E+01 | 0.9348401E-02 | 0.2281644E+00 | -0.2988981E+00 | -0.7073377E-01 |
| 141 | 0.872666 | 1.968842 | -3.064581 | 0.1091688E+00 | 0.4457669E+00 | 0.6317250E+00 | 0.3854807E+01 | 0.8845581E-02 | 0.1458922E+00 | -0.1803427E+00 | -0.3445049E-01 |
| 143 | 0.566185 | 2.808500 | 1.836371 | 0.1405372E+00 | 0.5801262E+00 | 0.1087126E+01 | 0.4512418E+01 | 0.1514454E-01 | 0.2057615E+00 | -0.2664915E+00 | -0.6072997E-01 |
| 144 | 0.850489 | 2.973694 | -2.005274 | 0.9070604E-01 | 0.3766788E+00 | 0.4311934E+00 | 0.3349930E+01 | 0.3840740E-02 | 0.1153568E+00 | -0.1365439E+00 | -0.2118708E-01 |
| 146 | 1.704845 | -1.778592 | 0.488288 | 0.4548089E-01 | 0.1780111E+00 | 0.7869567E-01 | 0.2243267E+01 | 0.2334435E-01 | 0.4630713E-01 | -0.4811147E-01 | -0.1804342E-02 |
| 151 | 1.209780 | -2.335047 | -2.001873 | 0.3477172E-01 | 0.1062935E+00 | 0.4767284E-01 | 0.2401506E+01 | 0.1808709E-01 | 0.2835159E-01 | -0.3012982E-01 | -0.1778226E-02 |
| 152 | 1.718402 | -0.569436 | 1.725413 | 0.3893948E-01 | 0.1636056E+00 | 0.6327977E-01 | 0.1884221E+01 | 0.2229109E-01 | 0.4011215E-01 | -0.3932290E-01 | 0.7892555E-03 |
| 153 | 1.801908 | 0.561461 | 2.813585 | 0.1140179E+00 | 0.4924070E+00 | 0.7421069E+00 | 0.3751835E+01 | 0.1696795E-01 | 0.1590441E+00 | -0.1949864E+00 | -0.3594234E-01 |
| 154 | 1.767858 | 0.503919 | -1.773005 | 0.3806830E-01 | 0.1584091E+00 | 0.5937717E-01 | 0.1874011E+01 | 0.4076961E-01 | 0.3877070E-01 | -0.3793912E-01 | 0.8315735E-03 |
| 155 | 1.726081 | 1.716909 | -0.545694 | 0.3777404E-01 | 0.1454723E+00 | 0.4889646E-01 | 0.2014445E+01 | 0.4245713E-01 | 0.3645562E-01 | -0.3654318E-01 | -0.8755350E-04 |
| 157 | 1.822533 | -2.869501 | -0.565107 | 0.1988922E+00 | 0.7796230E+00 | 0.2176197E+01 | 0.5989971E+01 | 0.2910095E-02 | 0.3245172E+00 | -0.4541286E+00 | -0.1296114E+00 |
| 158 | 1.982142 | -3.029549 | 0.862988 | 0.1118826E+00 | 0.4323366E+00 | 0.6175046E+00 | 0.4140588E+01 | 0.2538446E-01 | 0.1466448E+00 | -0.1852054E+00 | -0.3856060E-01 |
| 159 | 2.896057 | -0.582084 | -1.808320 | 0.9984348E-01 | 0.4285286E+00 | 0.5502676E+00 | 0.3455409E+01 | 0.2476423E-01 | 0.1331190E+00 | -0.1591059E+00 | -0.2598685E-01 |
| 161 | 1.818267 | 2.808204 | 0.584495 | 0.1301013E+00 | 0.5429873E+00 | 0.9264841E+00 | 0.4239287E+01 | 0.1265354E-01 | 0.1864095E+00 | -0.2370722E+00 | -0.5066269E-01 |
| 162 | 2.027707 | 3.011841 | -0.830670 | 0.1641767E+00 | 0.6455716E+00 | 0.1446324E+01 | 0.5254376E+01 | 0.4272659E-01 | 0.2489318E+00 | -0.3364706E+00 | -0.8753887E-01 |
| 163 | 1.973797 | -0.882801 | 3.055821 | 0.1181355E+00 | 0.4835475E+00 | 0.7569518E+00 | 0.4053295E+01 | 0.1612115E-01 | 0.1622563E+00 | -0.2036257E+00 | -0.4136940E-01 |
| 165 | 2.026585 | -0.652043 | -2.899874 | 0.1294949E+00 | 0.5092905E+00 | 0.9011475E+00 | 0.4484718E+01 | 0.1054579E+00 | 0.1800494E+00 | -0.2327762E+00 | -0.5272680E-01 |
| 166 | 2.801108 | 0.573431 | 1.830125 | 0.1193617E+00 | 0.5147613E+00 | 0.8192777E+00 | 0.3873606E+01 | 0.1171619E-01 | 0.1688761E+00 | -0.2090620E+00 | -0.4018582E-01 |
| 167 | 3.103079 | 0.884494 | -1.970453 | 0.1074132E+00 | 0.4506568E+00 | 0.6304444E+00 | 0.3711335E+01 | 0.1726322E-01 | 0.1447986E+00 | -0.1769329E+00 | -0.3213437E-01 |
| 168 | 3.199045 | -3.272954 | -0.066642 | 0.2206161E+00 | 0.8151248E+00 | 0.2610750E+01 | 0.6809540E+01 | 0.1065881E-01 | 0.3671302E+00 | -0.5304791E+00 | -0.1633490E+00 |
| 169 | 2.800506 | 1.842565 | 0.577653 | 0.1464625E+00 | 0.6070054E+00 | 0.1188640E+01 | 0.4619885E+01 | 0.1024611E-01 | 0.2180132E+00 | -0.2842750E+00 | -0.6626184E-01 |
| 170 | 3.061376 | 2.024274 | -0.802489 | 0.1556301E+00 | 0.6024956E+00 | 0.1278421E+01 | 0.5150097E+01 | 0.2346213E-01 | 0.2297039E+00 | -0.3087838E+00 | -0.7907998E-01 |
| 171 | 2.836582 | -1.853536 | -0.563914 | 0.1612763E+00 | 0.6490885E+00 | 0.1429856E+01 | 0.5072946E+01 | 0.1550733E-01 | 0.2453810E+00 | -0.3284899E+00 | -0.8310891E-01 |
| 172 | 2.990479 | -2.052885 | 0.846693 | 0.1171286E+00 | 0.4622277E+00 | 0.6886940E+00 | 0.4180185E+01 | 0.5335841E-02 | 0.1575462E+00 | -0.1995354E+00 | -0.4198924E-01 |
| 173 | 3.013739 | -0.908796 | 2.026362 | 0.1348447E+00 | 0.5457183E+00 | 0.9936645E+00 | 0.4477489E+01 | 0.3190404E-01 | 0.1927634E+00 | -0.2490972E+00 | -0.5633379E-01 |
| 174 | 3.403903 | 0.013706 | -3.223192 | 0.2026343E+00 | 0.7624716E+00 | 0.2208602E+01 | 0.6317975E+01 | 0.5007511E-02 | 0.3277985E+00 | -0.4649790E+00 | -0.1371806E+00 |
| 175 | 3.237060 | 0.038703 | 3.255192 | 0.2012460E+00 | 0.7607010E+00 | 0.2183816E+01 | 0.6260531E+01 | 0.2860357E-02 | 0.3252165E+00 | -0.4602578E+00 | -0.1350413E+00 |
| 176 | -3.445936 | 0.114390 | -3.276188 | 0.1887791E+00 | 0.7089360E+00 | 0.1902897E+01 | 0.6038504E+01 | 0.2142395E-01 | 0.2965273E+00 | -0.4158207E+00 | -0.1192934E+00 |
| 177 | -3.271577 | 3.226155 | -0.074475 | 0.1938118E+00 | 0.7369056E+00 | 0.2021767E+01 | 0.6069716E+01 | 0.4803690E-02 | 0.3091846E+00 | -0.4341428E+00 | -0.1249582E+00 |
| 178 | -1.829681 | 2.839840 | -0.607626 | 0.1328887E+00 | 0.5553776E+00 | 0.9969237E+00 | 0.4293765E+01 | 0.1556130E-01 | 0.1919238E+00 | -0.2450032E+00 | -0.5307940E-01 |
| 179 | -0.641901 | 1.796731 | -2.882144 | 0.1473670E+00 | 0.6228406E+00 | 0.1250708E+01 | 0.4548868E+01 | 0.1246348E-01 | 0.2218576E+00 | -0.2880050E+00 | -0.6614744E-01 |
| 180 | -0.094521 | -3.221026 | 3.231972 | 0.2244615E+00 | 0.8325047E+00 | 0.2716014E+01 | 0.6862192E+01 | 0.5544089E-02 | 0.3767844E+00 | -0.5454427E+00 | -0.1686582E+00 |
| 181 | 0.014669 | -3.355559 | -1.203601 | 0.2797631E-01 | 0.8991404E-01 | 0.3139812E-01 | 0.1975921E+01 | 0.8785978E-02 | 0.2238830E-01 | -0.2229809E-01 | 0.9020900E-04 |
| 182 | 3.212942 | 3.248547 | 0.102653 | 0.2262885E+00 | 0.8254528E+00 | 0.2729499E+01 | 0.7014960E+01 | 0.3959639E-02 | 0.3788471E+00 | -0.5513310E+00 | -0.1724839E+00 |
| 183 | 1.222299 | -1.797966 | -2.642514 | 0.3184664E+00 | -0.1593137E+01 | 0.5559635E+01 | -0.6423910E+01 | 0.2996685E-02 | 0.1609008E+00 | -0.7200858E+00 | -0.5591850E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -3.045490 | -0.287017 | -0.231082 | 0.5131990E-02 | 0.1934647E-01 | 0.3344122E-03 | 0.5438609E+00 | -0.1559593E+01 | 0.3662819E-02 | -0.2489021E-02 | 0.1173798E-02 |
| 58 | -1.459149 | 2.192443 | 1.034641 | 0.2443059E-01 | 0.9123489E-01 | 0.9752013E-02 | 0.1553611E+01 | -0.2257822E+01 | 0.2111179E-01 | -0.1941487E-01 | 0.1696929E-02 |
| 63 | -1.828469 | 1.774448 | -1.801689 | 0.1052815E-01 | 0.4504560E-01 | 0.1404907E-02 | 0.7736559E+00 | -0.1302170E+01 | 0.8959674E-02 | -0.6657949E-02 | 0.2301725E-02 |
| 69 | -1.731323 | -0.567660 | 0.565721 | 0.8622824E-02 | 0.3225457E-01 | 0.8773999E-03 | 0.7746480E+00 | -0.1513574E+01 | 0.6416842E-02 | -0.4770042E-02 | 0.1646800E-02 |
| 70 | -1.749279 | 0.519029 | -0.546215 | 0.8651367E-02 | 0.3145261E-01 | 0.8585652E-03 | 0.7987870E+00 | -0.1553343E+01 | 0.6288933E-02 | -0.4714713E-02 | 0.1574220E-02 |
| 71 | -0.170512 | 0.194196 | 3.012987 | 0.5907627E-02 | 0.2429201E-01 | 0.6694841E-03 | 0.5476521E+00 | -0.2824163E+01 | 0.4602984E-02 | -0.3132965E-02 | 0.1470019E-02 |
| 73 | -2.297389 | -1.053953 | -1.550022 | 0.2414241E-01 | 0.9153648E-01 | 0.9669728E-02 | 0.1518168E+01 | -0.2191393E+01 | 0.2104641E-01 | -0.1920869E-01 | 0.1837716E-02 |
| 75 | 0.023841 | -3.019087 | 0.077978 | 0.4942027E-02 | 0.1928943E-01 | 0.4469578E-03 | 0.5122348E+00 | -0.4127321E+01 | 0.3626601E-02 | -0.2430845E-02 | 0.1195756E-02 |
| 76 | -0.647862 | 0.518690 | -1.739828 | 0.7577772E-02 | 0.2769784E-01 | 0.6441252E-03 | 0.7273385E+00 | -0.1507310E+01 | 0.5455710E-02 | -0.3986962E-02 | 0.1468749E-02 |
| 77 | -1.792838 | -1.728914 | 1.825714 | 0.1207146E-01 | 0.5917562E-01 | 0.2342491E-02 | 0.7397249E+00 | -0.1263875E+01 | 0.1168651E-01 | -0.8579108E-02 | 0.3107398E-02 |
| 78 | -0.641544 | -1.670153 | 0.528743 | 0.8985817E-02 | 0.3378251E-01 | 0.9916462E-03 | 0.7922286E+00 | -0.1554983E+01 | 0.6745563E-02 | -0.5045498E-02 | 0.1700065E-02 |
| 80 | -0.583475 | 1.676469 | -0.570394 | 0.7711545E-02 | 0.2808065E-01 | 0.6163432E-03 | 0.7386550E+00 | -0.1421263E+01 | 0.5544355E-02 | -0.4068547E-02 | 0.1475808E-02 |
| 81 | -0.155606 | 3.031219 | 0.168910 | 0.5213288E-02 | 0.2048430E-01 | 0.4900968E-03 | 0.5272843E+00 | -0.3319812E+01 | 0.3864094E-02 | -0.2607113E-02 | 0.1256981E-02 |
| 86 | -0.232205 | -2.368846 | -1.086097 | 0.6974109E-02 | 0.2692340E-01 | 0.7172991E-03 | 0.6515751E+00 | -0.1790513E+01 | 0.5218176E-02 | -0.3705502E-02 | 0.1512674E-02 |
| 90 | 1.368254 | -1.089894 | 2.189485 | 0.2432006E-01 | 0.9059899E-01 | 0.1025388E-01 | 0.1552736E+01 | -0.2677232E+01 | 0.2096134E-01 | -0.1927294E-01 | 0.1688403E-02 |
| 91 | -2.033152 | 2.053183 | 2.078349 | 0.1188405E-01 | 0.5405199E-01 | 0.1697036E-02 | 0.7889975E+00 | -0.1133385E+01 | 0.1078562E-01 | -0.8058239E-02 | 0.2727379E-02 |
| 97 | -2.215996 | 1.449105 | 1.054475 | 0.2466783E-01 | 0.9266670E-01 | 0.9845554E-02 | 0.1554442E+01 | -0.2174177E+01 | 0.2144632E-01 | -0.1972597E-01 | 0.1720350E-02 |
| 102 | -0.541644 | -0.552945 | 1.678699 | 0.8438202E-02 | 0.3310105E-01 | 0.8453228E-03 | 0.7280948E+00 | -0.1407334E+01 | 0.6521038E-02 | -0.4766813E-02 | 0.1754225E-02 |
| 105 | -1.197590 | 1.254641 | 2.214933 | 0.2636180E-01 | 0.1043485E+00 | 0.1538981E-01 | 0.1542004E+01 | -0.5258433E+01 | 0.2409582E-01 | -0.2210452E-01 | 0.1991300E-02 |
| 109 | 2.152371 | -1.131909 | 1.375088 | 0.2550261E-01 | 0.9695923E-01 | 0.1302468E-01 | 0.1570357E+01 | -0.4336796E+01 | 0.2250406E-01 | -0.2076832E-01 | 0.1735745E-02 |
| 110 | 0.153308 | 3.036972 | -0.136936 | 0.5206013E-02 | 0.2052807E-01 | 0.4880068E-03 | 0.5249369E+00 | -0.3081740E+01 | 0.3870343E-02 | -0.2608668E-02 | 0.1261675E-02 |
| 113 | -0.368906 | -1.188948 | -2.827948 | 0.2571761E-02 | 0.9128380E-02 | 0.6077661E-04 | 0.3644213E+00 | -0.1323065E+01 | 0.1660004E-02 | -0.1037913E-02 | 0.6220910E-03 |
| 114 | 0.522816 | 0.473089 | 1.688437 | 0.7553713E-02 | 0.2946960E-01 | 0.6604390E-03 | 0.6799960E+00 | -0.1394597E+01 | 0.5746567E-02 | -0.4125734E-02 | 0.1620833E-02 |
| 118 | 0.527167 | -0.874161 | -1.790475 | 0.4826636E-02 | 0.1832451E-01 | 0.3152535E-03 | 0.5183883E+00 | -0.1683864E+01 | 0.3449885E-02 | -0.2318643E-02 | 0.1131242E-02 |
| 119 | 1.920156 | -1.850701 | -1.762453 | 0.1287914E-01 | 0.5850811E-01 | 0.2582712E-02 | 0.8334419E+00 | -0.1387266E+01 | 0.1178315E-01 | -0.8939269E-02 | 0.2843880E-02 |
| 120 | 0.335081 | -1.555341 | -1.736455 | 0.5189209E-02 | 0.1983676E-01 | 0.4440035E-03 | 0.5403118E+00 | -0.2565504E+01 | 0.3752711E-02 | -0.2546232E-02 | 0.1206478E-02 |
| 122 | 0.525935 | 1.677133 | 0.507131 | 0.7253055E-02 | 0.2832953E-01 | 0.6108585E-03 | 0.6610618E+00 | -0.1395366E+01 | 0.5501904E-02 | -0.3921425E-02 | 0.1580479E-02 |
| 123 | 0.382608 | -1.794406 | -0.701677 | 0.7093649E-02 | 0.2676777E-01 | 0.7332220E-03 | 0.6741924E+00 | -0.1923044E+01 | 0.5213237E-02 | -0.3734533E-02 | 0.1478705E-02 |
| 131 | 0.201732 | -0.174165 | 3.021447 | 0.5844735E-02 | 0.2358384E-01 | 0.5990175E-03 | 0.5541235E+00 | -0.2247208E+01 | 0.4475156E-02 | -0.3054350E-02 | 0.1420805E-02 |
| 132 | 1.762631 | 1.785780 | 1.791922 | 0.1204758E-01 | 0.5870026E-01 | 0.2291008E-02 | 0.7432576E+00 | -0.1248851E+01 | 0.1160127E-01 | -0.8527473E-02 | 0.3073796E-02 |
| 134 | 1.033484 | 2.155206 | -1.434377 | 0.2430996E-01 | 0.9158660E-01 | 0.1048991E-01 | 0.1534929E+01 | -0.2684278E+01 | 0.2112189E-01 | -0.1934712E-01 | 0.1774763E-02 |
| 138 | 2.013797 | -2.047868 | 2.079692 | 0.1203398E-01 | 0.5358189E-01 | 0.1638385E-02 | 0.8127255E+00 | -0.1125392E+01 | 0.1074479E-01 | -0.8094104E-02 | 0.2650684E-02 |
| 142 | 2.065149 | 2.003340 | -2.028208 | 0.1124830E-01 | 0.4795591E-01 | 0.1311614E-02 | 0.8114264E+00 | -0.1121078E+01 | 0.9614014E-02 | -0.7239051E-02 | 0.2374964E-02 |
| 145 | 1.700249 | -0.567174 | -0.564204 | 0.7626940E-02 | 0.2936113E-01 | 0.6643288E-03 | 0.6935711E+00 | -0.1407226E+01 | 0.5742023E-02 | -0.4143763E-02 | 0.1598259E-02 |
| 147 | 1.671142 | 0.498048 | 0.530973 | 0.7248637E-02 | 0.2796863E-01 | 0.5977288E-03 | 0.6689124E+00 | -0.1399076E+01 | 0.5440962E-02 | -0.3889766E-02 | 0.1551196E-02 |
| 148 | 3.034551 | 0.133904 | -0.110039 | 0.5088932E-02 | 0.2020485E-01 | 0.4690104E-03 | 0.5134939E+00 | -0.2999993E+01 | 0.3799770E-02 | -0.2548327E-02 | 0.1251443E-02 |
| 149 | 1.114088 | 1.322008 | -2.228172 | 0.2501135E-01 | 0.9331291E-01 | 0.1250112E-01 | 0.1579671E+01 | -0.5679886E+01 | 0.2169397E-01 | -0.2005972E-01 | 0.1634256E-02 |
| 150 | 1.337434 | -2.223257 | 1.106076 | 0.2761027E-01 | 0.1087436E+00 | 0.1619307E-01 | 0.1598308E+01 | -0.3989993E+01 | 0.2536585E-01 | -0.2354578E-01 | 0.1820061E-02 |
| 164 | 2.211246 | 1.062189 | -1.371660 | 0.2289061E-01 | 0.8494523E-01 | 0.9372815E-02 | 0.1497050E+01 | -0.3108707E+01 | 0.1945618E-01 | -0.1767604E-01 | 0.1780132E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | -2.398346 | -0.031384 | 0.018916 | 0.4575166E-02 | 0.1802874E-01 | 0.1511462E-03 | 0.4819395E+00 | -0.4765004E+00 | 0.3366823E-02 | -0.2226459E-02 | 0.1140364E-02 |
| 64 | 2.321099 | -0.006405 | 0.007586 | 0.4087982E-02 | 0.1647576E-01 | 0.1156762E-03 | 0.4371353E+00 | -0.2648558E+00 | 0.3046050E-02 | -0.1973159E-02 | 0.1072891E-02 |
| 74 | -1.172583 | -1.106343 | 1.157868 | 0.5192186E-02 | 0.2003809E-01 | 0.1462638E-03 | 0.5353945E+00 | -0.2334376E+00 | 0.3786693E-02 | -0.2563864E-02 | 0.1222829E-02 |
| 82 | -1.173147 | 1.105112 | -1.198043 | 0.4804891E-02 | 0.1692339E-01 | 0.1058535E-03 | 0.5570982E+00 | -0.3083099E+00 | 0.3213398E-02 | -0.2195948E-02 | 0.1017450E-02 |
| 87 | 0.034398 | -0.013827 | 2.282816 | 0.4579364E-02 | 0.1870740E-01 | 0.1448724E-03 | 0.4651665E+00 | -0.2841050E+00 | 0.3480485E-02 | -0.2284121E-02 | 0.1196364E-02 |
| 95 | -0.104811 | -2.399537 | -0.111051 | 0.4073571E-02 | 0.1623246E-01 | 0.1183259E-03 | 0.4410836E+00 | -0.4459550E+00 | 0.3003738E-02 | -0.1949361E-02 | 0.1054377E-02 |
| 99 | -1.935616 | 1.950656 | 1.963565 | 0.1181298E-01 | 0.5311537E-01 | 0.1265735E-02 | 0.7949234E+00 | -0.7908119E+00 | 0.1061184E-01 | -0.7944835E-02 | 0.2667004E-02 |
| 117 | 1.082928 | 1.082580 | 1.084031 | 0.4322180E-02 | 0.1680503E-01 | 0.1034727E-03 | 0.4702679E+00 | -0.1412679E+00 | 0.3130124E-02 | -0.2058991E-02 | 0.1071133E-02 |
| 127 | 0.009349 | 2.309623 | -0.011461 | 0.4108331E-02 | 0.1643583E-01 | 0.1140612E-03 | 0.4418388E+00 | -0.2773043E+00 | 0.3041888E-02 | -0.1974818E-02 | 0.1067070E-02 |
| 135 | 1.005500 | -1.162907 | -1.299620 | 0.4036572E-02 | 0.1524156E-01 | 0.1082689E-03 | 0.4626702E+00 | -0.5224140E+00 | 0.2834086E-02 | -0.1857781E-02 | 0.9763044E-03 |
| 156 | 1.968467 | 1.907715 | -1.940684 | 0.1120187E-01 | 0.4732293E-01 | 0.9993343E-03 | 0.8166306E+00 | -0.8200005E+00 | 0.9497378E-02 | -0.7164023E-02 | 0.2333354E-02 |
| 160 | 1.910301 | -1.939193 | 1.965869 | 0.1195547E-01 | 0.5272632E-01 | 0.1206376E-02 | 0.8169527E+00 | -0.8023850E+00 | 0.1058251E-01 | -0.7983435E-02 | 0.2599072E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 133 | 1 | 13 | 2.388227 | 2.389854 | 27 |
| 2 | 112 | 1 | 24 | 1.964605 | 1.964984 | 29 |
| 3 | 108 | 1 | 26 | 1.871542 | 1.871890 | 27 |
| 4 | 139 | 1 | 33 | 1.948538 | 1.949031 | 26 |
| 5 | 137 | 1 | 39 | 1.929919 | 1.930436 | 24 |
| 6 | 180 | 1 | 41 | 1.768545 | 1.768555 | 23 |
| 7 | 130 | 2 | 13 | 1.730328 | 1.730343 | 22 |
| 8 | 115 | 2 | 14 | 1.689772 | 1.689803 | 22 |
| 9 | 116 | 2 | 15 | 1.719992 | 1.720009 | 22 |
| 10 | 121 | 2 | 16 | 1.733348 | 1.733365 | 23 |
| 11 | 136 | 3 | 15 | 2.426656 | 2.428609 | 27 |
| 12 | 179 | 3 | 23 | 1.918924 | 1.919148 | 24 |
| 13 | 125 | 3 | 25 | 1.984905 | 1.985087 | 23 |
| 14 | 141 | 3 | 34 | 2.046102 | 2.046348 | 25 |
| 15 | 144 | 3 | 40 | 2.117606 | 2.117868 | 28 |
| 16 | 124 | 3 | 43 | 1.815553 | 1.815562 | 24 |
| 17 | 92 | 4 | 16 | 2.429438 | 2.431200 | 31 |
| 18 | 140 | 4 | 22 | 1.913951 | 1.914334 | 25 |
| 19 | 143 | 4 | 27 | 1.940387 | 1.940817 | 25 |
| 20 | 107 | 4 | 35 | 1.957843 | 1.958324 | 28 |
| 21 | 111 | 4 | 38 | 1.887230 | 1.887638 | 28 |
| 22 | 126 | 4 | 44 | 1.767681 | 1.767685 | 23 |
| 23 | 146 | 5 | 13 | 2.409801 | 2.411241 | 29 |
| 24 | 171 | 5 | 18 | 1.889522 | 1.889758 | 25 |
| 25 | 157 | 5 | 28 | 1.815156 | 1.815344 | 25 |
| 26 | 172 | 5 | 29 | 2.026802 | 2.027253 | 25 |
| 27 | 158 | 5 | 39 | 2.042935 | 2.043383 | 25 |
| 28 | 168 | 5 | 45 | 1.775466 | 1.775484 | 23 |
| 29 | 155 | 6 | 15 | 2.488751 | 2.490436 | 29 |
| 30 | 169 | 6 | 20 | 1.926271 | 1.926660 | 25 |
| 31 | 161 | 6 | 27 | 1.970085 | 1.970529 | 26 |
| 32 | 170 | 6 | 31 | 1.911075 | 1.911493 | 25 |
| 33 | 162 | 6 | 40 | 1.890059 | 1.890505 | 25 |
| 34 | 182 | 6 | 46 | 1.765819 | 1.765832 | 22 |
| 35 | 98 | 7 | 16 | 2.435573 | 2.437266 | 30 |
| 36 | 67 | 7 | 19 | 1.865541 | 1.865686 | 25 |
| 37 | 178 | 7 | 25 | 1.960513 | 1.960679 | 25 |
| 38 | 68 | 7 | 32 | 2.111002 | 2.111245 | 28 |
| 39 | 128 | 7 | 38 | 2.141218 | 2.141529 | 27 |
| 40 | 177 | 7 | 47 | 1.825101 | 1.825107 | 23 |
| 41 | 101 | 8 | 14 | 2.358460 | 2.361151 | 30 |
| 42 | 72 | 8 | 17 | 2.052491 | 2.052688 | 26 |
| 43 | 96 | 8 | 26 | 2.089478 | 2.089718 | 29 |
| 44 | 55 | 8 | 30 | 1.929567 | 1.929876 | 26 |
| 45 | 94 | 8 | 37 | 2.008227 | 2.008906 | 28 |
| 46 | 66 | 8 | 48 | 1.811316 | 1.811332 | 26 |
| 47 | 65 | 9 | 14 | 2.479623 | 2.481928 | 31 |
| 48 | 60 | 9 | 19 | 2.200409 | 2.200592 | 27 |
| 49 | 85 | 9 | 23 | 2.033836 | 2.033958 | 27 |
| 50 | 56 | 9 | 30 | 2.060446 | 2.060679 | 28 |
| 51 | 79 | 9 | 36 | 1.830017 | 1.830025 | 27 |
| 52 | 176 | 9 | 49 | 1.835784 | 1.835794 | 25 |
| 53 | 88 | 10 | 16 | 2.394480 | 2.396248 | 30 |
| 54 | 83 | 10 | 17 | 1.886316 | 1.886643 | 26 |
| 55 | 84 | 10 | 24 | 1.957722 | 1.958222 | 26 |
| 56 | 62 | 10 | 32 | 1.889743 | 1.890144 | 26 |
| 57 | 89 | 10 | 35 | 1.990126 | 1.990648 | 29 |
| 58 | 59 | 10 | 50 | 1.767154 | 1.767170 | 24 |
| 59 | 152 | 11 | 13 | 2.462777 | 2.464895 | 29 |
| 60 | 166 | 11 | 20 | 1.998719 | 1.998986 | 26 |
| 61 | 153 | 11 | 22 | 2.017681 | 2.017951 | 25 |
| 62 | 173 | 11 | 29 | 1.963786 | 1.964078 | 25 |
| 63 | 163 | 11 | 33 | 2.013691 | 2.013980 | 26 |
| 64 | 175 | 11 | 51 | 1.810595 | 1.810601 | 25 |
| 65 | 154 | 12 | 15 | 2.472703 | 2.474880 | 29 |
| 66 | 159 | 12 | 18 | 2.070002 | 2.070240 | 25 |
| 67 | 165 | 12 | 21 | 1.984769 | 1.985781 | 25 |
| 68 | 167 | 12 | 31 | 2.047964 | 2.048239 | 26 |
| 69 | 129 | 12 | 34 | 1.948027 | 1.948301 | 24 |
| 70 | 174 | 12 | 42 | 1.808185 | 1.808193 | 24 |
| 71 | 100 | 14 | 21 | 3.380227 | 3.635022 | 39 |
| 72 | 54 | 14 | 28 | 3.126855 | 3.133243 | 33 |
| 73 | 93 | 21 | 36 | 3.534879 | 3.536760 | 39 |
| 74 | 183 | 21 | 52 | 0.995397 | 0.995459 | 18 |
| 75 | 106 | 22 | 24 | 3.228418 | 3.230553 | 36 |
| 76 | 103 | 25 | 27 | 3.310846 | 3.313285 | 36 |
| 77 | 151 | 28 | 52 | 1.816380 | 1.824828 | 27 |
| 78 | 181 | 28 | 53 | 1.891808 | 1.893291 | 24 |
| 79 | 104 | 37 | 53 | 0.994760 | 0.994828 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 251950.15 |
| System | 482.07 |
| Elapsed | 253884.92 |
Report data
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