GENERAL INFO
| Title: | /AsTaW As01Ta03W08O39-3H-iso-29030976 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114920 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3AsO39Ta3W8 |
| 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: | -7 |
| 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 | 0.54 |
| System | 0.04 |
| Elapsed | 1.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.02 |
| System | 0.04 |
| Elapsed | 2.04 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.82 |
| System | 0.06 |
| Elapsed | 2.77 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.70 |
| System | 0.04 |
| Elapsed | 1.62 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.07 |
| Elapsed | 4.44 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -379.3524 | eV |
| Kinetic Energy | 419.9455 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.3733 | eV |
| XC Energy | -416.7775 | eV |
| Solvation | -57.8513 | eV |
| Total Bonding Energy | -468.4089 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062140 |
| Orthogonalized Fragments: | 0.00042846039398 |
| SCF: | 0.00031952139546 |
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 |
|---|---|---|---|
| 7.84444432 | 2.08940569 | -6.42237087 | 10.35122072 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.95319425 | -1.12174461 | -1.23503253 | 0.05589079 | 32.85099563 | 18.89730347 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.394940 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.560 | 41.767 | 229.528 | 320.855 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 138.569 | 140.347 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.418 | 226.380 | |
| G (kJ.mol-1 // kcal.mol-1) | -45005.1 // -10756.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.072374 | -2.575659 | 2.582351 |
| Ta | -2.575522 | 2.591689 | 0.152276 |
| Ta | -2.623316 | -2.598035 | -0.087501 |
| As | -0.080196 | -0.058158 | -0.026344 |
| W | 0.073098 | 2.439823 | -2.558739 |
| W | -0.129180 | 2.542015 | 2.589848 |
| W | 2.501014 | -2.639956 | 0.069239 |
| W | 2.512946 | 2.564991 | -0.084379 |
| W | -2.695853 | -0.121866 | -2.516642 |
| W | -2.599864 | 0.090686 | 2.583101 |
| W | 2.572443 | -0.149429 | 2.551128 |
| W | 2.665594 | 0.088307 | -2.520818 |
| O | 0.945398 | -1.025765 | 0.943218 |
| O | -1.120059 | -0.984833 | -0.974637 |
| O | 0.949518 | 0.928989 | -0.982013 |
| O | -0.988070 | 0.969678 | 1.007897 |
| O | -3.117908 | -1.130339 | 1.256692 |
| O | 3.084896 | -1.128449 | -1.112905 |
| O | -3.064934 | 1.176667 | -1.169601 |
| O | 2.998323 | 1.190069 | 1.143149 |
| O | 1.389102 | -1.239903 | -3.089519 |
| O | 1.162694 | 1.169264 | 2.965644 |
| O | -1.162289 | 1.063066 | -3.015140 |
| O | -1.202407 | -1.105325 | 3.082959 |
| O | -1.127399 | 3.003495 | -1.218404 |
| O | -1.237591 | -3.084508 | 1.219953 |
| O | 1.129076 | 3.039958 | 1.137399 |
| O | 1.277694 | -3.079130 | -1.185213 |
| O | 3.434322 | -1.459157 | 1.517438 |
| O | -3.579611 | -1.468606 | -1.528489 |
| O | 3.440614 | 1.543053 | -1.471384 |
| O | -3.446632 | 1.548431 | 1.618046 |
| O | 1.556825 | -1.444024 | 3.468872 |
| O | 1.560284 | 1.414530 | -3.407066 |
| O | -1.501264 | 1.548947 | 3.464845 |
| O | -1.856281 | -1.545686 | -3.576729 |
| O | -1.593682 | -3.572717 | -1.534728 |
| O | -1.454272 | 3.483312 | 1.574015 |
| O | 1.595648 | -3.449107 | 1.540383 |
| O | 1.509865 | 3.359350 | -1.553895 |
| O | -0.188228 | -3.786871 | 3.868728 |
| O | 3.951859 | -0.133325 | -3.680785 |
| O | -0.187181 | 3.610126 | -3.828495 |
| O | 0.265741 | 3.727427 | 3.809082 |
| O | 3.816523 | -3.768852 | -0.192462 |
| O | 3.700727 | 3.804396 | 0.223575 |
| O | -3.787278 | 3.861849 | -0.168569 |
| O | -3.929051 | -3.782595 | 0.199772 |
| O | -3.869701 | 0.354342 | -3.720132 |
| O | -3.774504 | -0.170698 | 3.850940 |
| O | 3.793162 | 0.252158 | 3.733710 |
| H | -1.592819 | -2.293684 | -2.976644 |
| H | -0.626872 | -3.388592 | -1.407941 |
| H | 1.228428 | -1.972349 | -2.412788 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 80 |
| 3,+1 | 39 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.072374 | -2.575659 | 2.582351 | 0.3882646E+07 |
| 2 | -2.575522 | 2.591689 | 0.152276 | 0.3882646E+07 |
| 3 | -2.623316 | -2.598035 | -0.087501 | 0.3882646E+07 |
| 4 | -0.080196 | -0.058158 | -0.026344 | 0.4276084E+05 |
| 5 | 0.073098 | 2.439823 | -2.558739 | 0.4361414E+07 |
| 6 | -0.129180 | 2.542015 | 2.589848 | 0.4361414E+07 |
| 7 | 2.501014 | -2.639956 | 0.069239 | 0.4361415E+07 |
| 8 | 2.512946 | 2.564991 | -0.084379 | 0.4361414E+07 |
| 9 | -2.695853 | -0.121866 | -2.516642 | 0.4361415E+07 |
| 10 | -2.599864 | 0.090686 | 2.583101 | 0.4361415E+07 |
| 11 | 2.572443 | -0.149429 | 2.551128 | 0.4361415E+07 |
| 12 | 2.665594 | 0.088307 | -2.520818 | 0.4361415E+07 |
| 13 | 0.945398 | -1.025765 | 0.943218 | 0.3190119E+03 |
| 14 | -1.120059 | -0.984833 | -0.974637 | 0.3190637E+03 |
| 15 | 0.949518 | 0.928989 | -0.982013 | 0.3190154E+03 |
| 16 | -0.988070 | 0.969678 | 1.007897 | 0.3189971E+03 |
| 17 | -3.117908 | -1.130339 | 1.256692 | 0.3188732E+03 |
| 18 | 3.084896 | -1.128449 | -1.112905 | 0.3188616E+03 |
| 19 | -3.064934 | 1.176667 | -1.169601 | 0.3188605E+03 |
| 20 | 2.998323 | 1.190069 | 1.143149 | 0.3188686E+03 |
| 21 | 1.389102 | -1.239903 | -3.089519 | 0.3187369E+03 |
| 22 | 1.162694 | 1.169264 | 2.965644 | 0.3188630E+03 |
| 23 | -1.162289 | 1.063066 | -3.015140 | 0.3188712E+03 |
| 24 | -1.202407 | -1.105325 | 3.082959 | 0.3188510E+03 |
| 25 | -1.127399 | 3.003495 | -1.218404 | 0.3188703E+03 |
| 26 | -1.237591 | -3.084508 | 1.219953 | 0.3188194E+03 |
| 27 | 1.129076 | 3.039958 | 1.137399 | 0.3188707E+03 |
| 28 | 1.277694 | -3.079130 | -1.185213 | 0.3191320E+03 |
| 29 | 3.434322 | -1.459157 | 1.517438 | 0.3189742E+03 |
| 30 | -3.579611 | -1.468606 | -1.528489 | 0.3189274E+03 |
| 31 | 3.440614 | 1.543053 | -1.471384 | 0.3189429E+03 |
| 32 | -3.446632 | 1.548431 | 1.618046 | 0.3189065E+03 |
| 33 | 1.556825 | -1.444024 | 3.468872 | 0.3189336E+03 |
| 34 | 1.560284 | 1.414530 | -3.407066 | 0.3189398E+03 |
| 35 | -1.501264 | 1.548947 | 3.464845 | 0.3189434E+03 |
| 36 | -1.856281 | -1.545686 | -3.576729 | 0.3187153E+03 |
| 37 | -1.593682 | -3.572717 | -1.534728 | 0.3186720E+03 |
| 38 | -1.454272 | 3.483312 | 1.574015 | 0.3189214E+03 |
| 39 | 1.595648 | -3.449107 | 1.540383 | 0.3189050E+03 |
| 40 | 1.509865 | 3.359350 | -1.553895 | 0.3189402E+03 |
| 41 | -0.188228 | -3.786871 | 3.868728 | 0.3191379E+03 |
| 42 | 3.951859 | -0.133325 | -3.680785 | 0.3192710E+03 |
| 43 | -0.187181 | 3.610126 | -3.828495 | 0.3192802E+03 |
| 44 | 0.265741 | 3.727427 | 3.809082 | 0.3192779E+03 |
| 45 | 3.816523 | -3.768852 | -0.192462 | 0.3192452E+03 |
| 46 | 3.700727 | 3.804396 | 0.223575 | 0.3192852E+03 |
| 47 | -3.787278 | 3.861849 | -0.168569 | 0.3191457E+03 |
| 48 | -3.929051 | -3.782595 | 0.199772 | 0.3191379E+03 |
| 49 | -3.869701 | 0.354342 | -3.720132 | 0.3192694E+03 |
| 50 | -3.774504 | -0.170698 | 3.850940 | 0.3192645E+03 |
| 51 | 3.793162 | 0.252158 | 3.733710 | 0.3192719E+03 |
| 52 | -1.592819 | -2.293684 | -2.976644 | 0.4467772E+00 |
| 53 | -0.626872 | -3.388592 | -1.407941 | 0.4501550E+00 |
| 54 | 1.228428 | -1.972349 | -2.412788 | 0.4281569E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.761154 | 0.521274 | 1.760100 | 0.4457035E-01 | 0.1764852E+00 | 0.7535287E-01 | 0.2187669E+01 | 0.2486759E-01 | 0.4550134E-01 | -0.4688137E-01 | -0.1380032E-02 |
| 61 | -1.829592 | -1.747212 | -0.512413 | 0.4774767E-01 | 0.2032875E+00 | 0.1036578E+00 | 0.2130212E+01 | 0.1467332E-01 | 0.5192481E-01 | -0.5302775E-01 | -0.1102940E-02 |
| 66 | -3.152585 | -0.842793 | -1.980021 | 0.1650523E+00 | 0.6274822E+00 | 0.1436372E+01 | 0.5453993E+01 | 0.2515890E-01 | 0.2471755E+00 | -0.3374805E+00 | -0.9030496E-01 |
| 67 | -3.113902 | -1.994301 | -0.848535 | 0.1031225E+00 | 0.4283110E+00 | 0.5719933E+00 | 0.3648461E+01 | 0.1076220E-01 | 0.1364967E+00 | -0.1659156E+00 | -0.2941892E-01 |
| 68 | -2.863103 | -0.561909 | 1.869857 | 0.1663993E+00 | 0.6802952E+00 | 0.1552605E+01 | 0.5099195E+01 | 0.1092252E-01 | 0.2579224E+00 | -0.3457711E+00 | -0.8784864E-01 |
| 69 | -3.329697 | 0.134437 | -3.167036 | 0.2374302E+00 | 0.8791152E+00 | 0.3057371E+01 | 0.7136094E+01 | 0.4234480E-02 | 0.4079129E+00 | -0.5960469E+00 | -0.1881341E+00 |
| 71 | -2.824927 | 1.837792 | -0.547381 | 0.1194342E+00 | 0.5178106E+00 | 0.8265529E+00 | 0.3854698E+01 | 0.2172516E-01 | 0.1694686E+00 | -0.2094845E+00 | -0.4001593E-01 |
| 72 | -3.024463 | 2.030078 | 0.927496 | 0.1226278E+00 | 0.4994767E+00 | 0.8183700E+00 | 0.4175862E+01 | 0.1662313E-01 | 0.1701522E+00 | -0.2154352E+00 | -0.4528301E-01 |
| 74 | -2.874344 | -1.820220 | 0.623096 | 0.1040328E+00 | 0.4524720E+00 | 0.6143545E+00 | 0.3504603E+01 | 0.2062174E-01 | 0.1414843E+00 | -0.1698506E+00 | -0.2836628E-01 |
| 77 | -3.227200 | 3.274751 | -0.019338 | 0.2158243E+00 | 0.8097275E+00 | 0.2513066E+01 | 0.6608579E+01 | 0.2212569E-02 | 0.3579191E+00 | -0.5134063E+00 | -0.1554872E+00 |
| 78 | -2.241475 | -0.885401 | -3.055501 | 0.1391996E+00 | 0.5246055E+00 | 0.9902456E+00 | 0.4911079E+01 | 0.1110516E+00 | 0.1947834E+00 | -0.2584154E+00 | -0.6363201E-01 |
| 80 | -1.869186 | -0.538738 | -1.705954 | 0.4955789E-01 | 0.1990864E+00 | 0.1000279E+00 | 0.2314335E+01 | 0.2813764E-01 | 0.5237909E-01 | -0.5498658E-01 | -0.2607496E-02 |
| 82 | -1.880266 | 0.505555 | -2.766140 | 0.1202988E+00 | 0.4988672E+00 | 0.7794198E+00 | 0.4049459E+01 | 0.8645346E-02 | 0.1673171E+00 | -0.2099174E+00 | -0.4260032E-01 |
| 83 | -1.850065 | -0.546394 | 2.836394 | 0.1538151E+00 | 0.6370283E+00 | 0.1321692E+01 | 0.4776606E+01 | 0.8328063E-02 | 0.2329561E+00 | -0.3066552E+00 | -0.7369904E-01 |
| 85 | -2.063207 | -3.100528 | -0.843476 | 0.1182437E+00 | 0.4521766E+00 | 0.7209159E+00 | 0.4341118E+01 | 0.8783677E-01 | 0.1571524E+00 | -0.2012607E+00 | -0.4410828E-01 |
| 86 | -1.620442 | -2.719918 | -2.462229 | 0.2842755E-01 | 0.8504972E-01 | 0.2891327E-01 | 0.2145389E+01 | 0.2801833E-01 | 0.2177765E-01 | -0.2229287E-01 | -0.5152207E-03 |
| 88 | -2.008701 | 0.861162 | 3.031165 | 0.1157681E+00 | 0.4549292E+00 | 0.6767920E+00 | 0.4165344E+01 | 0.1750233E-01 | 0.1547772E+00 | -0.1958221E+00 | -0.4104492E-01 |
| 91 | -1.884335 | -2.846457 | 0.606710 | 0.1304899E+00 | 0.5534363E+00 | 0.9745351E+00 | 0.4179974E+01 | 0.2782517E-01 | 0.1886289E+00 | -0.2388988E+00 | -0.5026986E-01 |
| 93 | -0.224687 | -1.379233 | -3.304573 | 0.4664387E-02 | 0.1714399E-01 | 0.5335720E-03 | 0.5233900E+00 | 0.7865207E-01 | 0.3231207E-02 | -0.2176416E-02 | 0.1054791E-02 |
| 94 | -1.806935 | 2.798758 | -0.571922 | 0.1078963E+00 | 0.4696813E+00 | 0.6642634E+00 | 0.3587741E+01 | 0.1983113E-01 | 0.1484925E+00 | -0.1795647E+00 | -0.3107218E-01 |
| 95 | -1.973309 | 3.050213 | 0.903603 | 0.1162891E+00 | 0.4805849E+00 | 0.7390067E+00 | 0.3972600E+01 | 0.1325961E-01 | 0.1596463E+00 | -0.1991464E+00 | -0.3950007E-01 |
| 98 | -2.879395 | 0.569948 | -1.794863 | 0.1527754E+00 | 0.6467888E+00 | 0.1334812E+01 | 0.4651641E+01 | 0.5057934E-02 | 0.2331577E+00 | -0.3046182E+00 | -0.7146049E-01 |
| 104 | 1.772188 | 0.501125 | -1.720012 | 0.4088413E-01 | 0.1617824E+00 | 0.6100367E-01 | 0.2066680E+01 | 0.2962305E-01 | 0.4089507E-01 | -0.4134456E-01 | -0.4494848E-03 |
| 106 | -0.861744 | 2.002035 | 3.039568 | 0.1569819E+00 | 0.6144670E+00 | 0.1314654E+01 | 0.5123075E+01 | 0.5510170E-01 | 0.2335762E+00 | -0.3135356E+00 | -0.7995943E-01 |
| 108 | -0.602568 | -1.793604 | 2.835829 | 0.1158513E+00 | 0.4988670E+00 | 0.7663171E+00 | 0.3803032E+01 | 0.2027858E-01 | 0.1621948E+00 | -0.1996729E+00 | -0.3747805E-01 |
| 112 | -0.586172 | -0.503353 | -0.483963 | 0.1913327E+00 | 0.5243156E+00 | 0.1428769E+01 | 0.8349663E+01 | 0.1967325E-01 | 0.2697967E+00 | -0.4085145E+00 | -0.1387178E+00 |
| 113 | -0.834355 | 3.028736 | 2.036158 | 0.1534821E+00 | 0.5986401E+00 | 0.1245191E+01 | 0.5064579E+01 | 0.2670226E-01 | 0.2261008E+00 | -0.3025417E+00 | -0.7644083E-01 |
| 117 | -0.515470 | 0.436982 | 0.472148 | 0.1779790E+00 | 0.4687880E+00 | 0.1188394E+01 | 0.8277858E+01 | 0.7392914E-02 | 0.2398214E+00 | -0.3624457E+00 | -0.1226244E+00 |
| 119 | 0.041634 | -3.275343 | -1.327374 | 0.2437334E-01 | 0.8104906E-01 | 0.2376786E-01 | 0.1742035E+01 | 0.3395046E-02 | 0.1939110E-01 | -0.1851995E-01 | 0.8711595E-03 |
| 120 | -0.623591 | -2.836307 | 1.855222 | 0.1334634E+00 | 0.5670832E+00 | 0.1022283E+01 | 0.4235488E+01 | 0.1431622E-01 | 0.1945920E+00 | -0.2474131E+00 | -0.5282116E-01 |
| 121 | -0.587397 | 1.702629 | -2.785712 | 0.1531935E+00 | 0.6411540E+00 | 0.1321381E+01 | 0.4713945E+01 | 0.1800323E-01 | 0.2327909E+00 | -0.3052932E+00 | -0.7250237E-01 |
| 122 | -0.548036 | 1.720486 | 1.761367 | 0.4727136E-01 | 0.1906491E+00 | 0.8877499E-01 | 0.2233788E+01 | 0.1590402E-01 | 0.4951941E-01 | -0.5137656E-01 | -0.1857142E-02 |
| 124 | 0.129826 | -1.990081 | -1.035117 | 0.6767565E-02 | 0.2553597E-01 | 0.1005552E-02 | 0.6534036E+00 | 0.9837729E+00 | 0.4951216E-02 | -0.3518439E-02 | 0.1432777E-02 |
| 127 | 0.083457 | 3.182483 | 3.248501 | 0.2384631E+00 | 0.8771612E+00 | 0.3070731E+01 | 0.7203921E+01 | 0.3512437E-02 | 0.4094852E+00 | -0.5996801E+00 | -0.1901949E+00 |
| 128 | -0.066112 | 3.072043 | -3.244802 | 0.2381288E+00 | 0.8814548E+00 | 0.3075695E+01 | 0.7152092E+01 | 0.1913562E-02 | 0.4095860E+00 | -0.5988083E+00 | -0.1892223E+00 |
| 130 | 0.500912 | 1.648352 | -1.734510 | 0.5224614E-01 | 0.2091518E+00 | 0.1118712E+00 | 0.2405703E+01 | 0.1220554E-01 | 0.5582350E-01 | -0.5935907E-01 | -0.3535564E-02 |
| 131 | 0.414219 | 0.417298 | -0.486542 | 0.1783871E+00 | 0.4685802E+00 | 0.1196891E+01 | 0.8313201E+01 | 0.4176133E-02 | 0.2404051E+00 | -0.3636651E+00 | -0.1232600E+00 |
| 133 | 0.875944 | -3.023773 | 2.022800 | 0.1095502E+00 | 0.4509919E+00 | 0.6463849E+00 | 0.3832358E+01 | 0.1323851E-01 | 0.1471804E+00 | -0.1816129E+00 | -0.3443245E-01 |
| 134 | 0.861162 | 1.885891 | -2.989754 | 0.1254858E+00 | 0.4954482E+00 | 0.8090077E+00 | 0.4374610E+01 | 0.3673886E-01 | 0.1728827E+00 | -0.2219034E+00 | -0.4902068E-01 |
| 135 | 0.560351 | 1.808007 | 2.772816 | 0.1463544E+00 | 0.6195126E+00 | 0.1213749E+01 | 0.4521048E+01 | 0.1681885E-01 | 0.2199540E+00 | -0.2850299E+00 | -0.6507589E-01 |
| 136 | 0.835710 | 2.909890 | -2.014921 | 0.1307871E+00 | 0.5117641E+00 | 0.8819477E+00 | 0.4537517E+01 | 0.3316272E-01 | 0.1820498E+00 | -0.2361586E+00 | -0.5410876E-01 |
| 138 | 0.538058 | 2.790375 | 1.816294 | 0.1252343E+00 | 0.5195207E+00 | 0.8517982E+00 | 0.4157978E+01 | 0.1136945E-01 | 0.1765933E+00 | -0.2233064E+00 | -0.4671310E-01 |
| 139 | 0.493599 | -1.761641 | 1.723253 | 0.4360763E-01 | 0.1851739E+00 | 0.8348328E-01 | 0.2010501E+01 | 0.1329115E-01 | 0.4637450E-01 | -0.4645552E-01 | -0.8102005E-04 |
| 140 | 0.855699 | -1.970793 | 3.036272 | 0.1027006E+00 | 0.4282478E+00 | 0.5688182E+00 | 0.3624154E+01 | 0.3635132E-02 | 0.1360428E+00 | -0.1650236E+00 | -0.2898084E-01 |
| 141 | 0.257507 | -1.118126 | -1.888680 | 0.5526240E-02 | 0.2164084E-01 | 0.6746345E-03 | 0.5500329E+00 | 0.3909910E+00 | 0.4102772E-02 | -0.2795334E-02 | 0.1307438E-02 |
| 142 | 0.413245 | -0.524579 | 0.440095 | 0.1807189E+00 | 0.4782054E+00 | 0.1237662E+01 | 0.8324115E+01 | 0.4400759E-02 | 0.2455608E+00 | -0.3715702E+00 | -0.1260094E+00 |
| 143 | 1.695294 | 1.713444 | -0.524045 | 0.4284071E-01 | 0.1695705E+00 | 0.6850742E-01 | 0.2131526E+01 | 0.2125901E-01 | 0.4332191E-01 | -0.4425120E-01 | -0.9292901E-03 |
| 147 | 1.260960 | -2.326501 | -2.003706 | 0.5101128E-01 | 0.1310560E+00 | 0.1085778E+00 | 0.3689208E+01 | 0.6443178E-02 | 0.4198821E-01 | -0.5121242E-01 | -0.9224205E-02 |
| 151 | 1.265675 | -1.807346 | -2.563412 | 0.3048989E+00 | -0.1501181E+01 | 0.5087610E+01 | -0.6340251E+01 | 0.4617249E-02 | 0.1463808E+00 | -0.6680570E+00 | -0.5216761E+00 |
| 152 | 1.689463 | -1.795906 | 0.496411 | 0.4557467E-01 | 0.1819257E+00 | 0.8082011E-01 | 0.2202546E+01 | 0.1851315E-01 | 0.4701678E-01 | -0.4855212E-01 | -0.1535347E-02 |
| 153 | 1.772052 | 2.800950 | 0.569618 | 0.1526857E+00 | 0.6421168E+00 | 0.1322645E+01 | 0.4680905E+01 | 0.1877864E-01 | 0.2322564E+00 | -0.3039837E+00 | -0.7172724E-01 |
| 155 | 1.987187 | -0.625770 | -2.798901 | 0.1512964E+00 | 0.5713333E+00 | 0.1190905E+01 | 0.5181289E+01 | 0.1122706E+00 | 0.2185657E+00 | -0.2942980E+00 | -0.7573235E-01 |
| 156 | 1.723174 | -0.577207 | 1.712682 | 0.4122632E-01 | 0.1636342E+00 | 0.6244693E-01 | 0.2071874E+01 | 0.2295996E-01 | 0.4139859E-01 | -0.4188864E-01 | -0.4900465E-03 |
| 157 | 2.018624 | -0.840076 | 3.027602 | 0.1664745E+00 | 0.6467927E+00 | 0.1483916E+01 | 0.5367364E+01 | 0.3407750E-01 | 0.2524476E+00 | -0.3431971E+00 | -0.9074943E-01 |
| 160 | 2.781625 | 0.561356 | 1.801609 | 0.1234505E+00 | 0.5181324E+00 | 0.8334733E+00 | 0.4070621E+01 | 0.1173844E-01 | 0.1742354E+00 | -0.2189378E+00 | -0.4470233E-01 |
| 161 | 1.968445 | 2.969301 | -0.865132 | 0.1413056E+00 | 0.5556822E+00 | 0.1047273E+01 | 0.4753922E+01 | 0.4275418E-01 | 0.2026833E+00 | -0.2664460E+00 | -0.6376273E-01 |
| 162 | 2.870133 | -0.564748 | -1.768351 | 0.1527813E+00 | 0.6313926E+00 | 0.1301241E+01 | 0.4765380E+01 | 0.1831084E-01 | 0.2305998E+00 | -0.3033515E+00 | -0.7275167E-01 |
| 163 | 2.066004 | 0.792781 | -2.975414 | 0.1443027E+00 | 0.5646713E+00 | 0.1096728E+01 | 0.4844788E+01 | 0.3441201E-01 | 0.2080999E+00 | -0.2750320E+00 | -0.6693208E-01 |
| 164 | 2.974530 | 0.073565 | -0.031327 | 0.5724544E-02 | 0.2308614E-01 | 0.7384123E-03 | 0.5468018E+00 | 0.3814630E+01 | 0.4373672E-02 | -0.2975807E-02 | 0.1397864E-02 |
| 165 | 1.820900 | 0.550291 | 2.755105 | 0.1285006E+00 | 0.5382884E+00 | 0.9085945E+00 | 0.4188966E+01 | 0.1528316E-01 | 0.1836677E+00 | -0.2327634E+00 | -0.4909563E-01 |
| 166 | 3.211449 | -3.249839 | -0.071708 | 0.2339988E+00 | 0.8605849E+00 | 0.2947757E+01 | 0.7115011E+01 | 0.9641756E-02 | 0.3985588E+00 | -0.5819714E+00 | -0.1834126E+00 |
| 167 | 3.232135 | 0.066911 | 3.190226 | 0.2381917E+00 | 0.8678885E+00 | 0.3041183E+01 | 0.7267087E+01 | 0.1220563E-02 | 0.4074406E+00 | -0.5979091E+00 | -0.1904685E+00 |
| 168 | 3.060463 | 0.860730 | -1.952475 | 0.1383877E+00 | 0.5599883E+00 | 0.1028328E+01 | 0.4556138E+01 | 0.3765186E-01 | 0.1996390E+00 | -0.2592810E+00 | -0.5964196E-01 |
| 169 | 2.796474 | -1.835312 | -0.554966 | 0.1191775E+00 | 0.4906119E+00 | 0.7579052E+00 | 0.4053832E+01 | 0.1690198E-01 | 0.1646377E+00 | -0.2066225E+00 | -0.4198476E-01 |
| 170 | 2.977004 | -2.006506 | 0.831352 | 0.9963119E-01 | 0.3946810E+00 | 0.4865231E+00 | 0.3738457E+01 | 0.2055122E-02 | 0.1272593E+00 | -0.1558483E+00 | -0.2858901E-01 |
| 171 | 3.155008 | 3.234810 | 0.081326 | 0.2396329E+00 | 0.8741839E+00 | 0.3084336E+01 | 0.7287653E+01 | 0.1571444E-02 | 0.4111452E+00 | -0.6037444E+00 | -0.1925992E+00 |
| 172 | 3.017679 | -0.849213 | 1.987522 | 0.1689691E+00 | 0.6591378E+00 | 0.1538431E+01 | 0.5399030E+01 | 0.5183320E-01 | 0.2581357E+00 | -0.3514869E+00 | -0.9335123E-01 |
| 173 | 3.360698 | -0.031197 | -3.147871 | 0.2383908E+00 | 0.8664715E+00 | 0.3039692E+01 | 0.7289113E+01 | 0.2517169E-02 | 0.4075706E+00 | -0.5985234E+00 | -0.1909527E+00 |
| 174 | -3.234463 | -0.049595 | 3.268270 | 0.2372119E+00 | 0.8676309E+00 | 0.3021528E+01 | 0.7219474E+01 | 0.2530394E-02 | 0.4055984E+00 | -0.5942891E+00 | -0.1886907E+00 |
| 175 | -3.032704 | 0.867545 | 2.059712 | 0.1437766E+00 | 0.5635659E+00 | 0.1082542E+01 | 0.4824829E+01 | 0.2376110E-01 | 0.2072239E+00 | -0.2735563E+00 | -0.6633239E-01 |
| 176 | -3.325560 | -3.235048 | 0.065520 | 0.2147757E+00 | 0.8117398E+00 | 0.2503195E+01 | 0.6538904E+01 | 0.2732436E-02 | 0.3564520E+00 | -0.5099691E+00 | -0.1535171E+00 |
| 177 | -1.743838 | 1.740349 | 0.565086 | 0.4301245E-01 | 0.1825685E+00 | 0.8035338E-01 | 0.1993017E+01 | 0.1425052E-01 | 0.4558899E-01 | -0.4553587E-01 | 0.5311976E-04 |
| 178 | -1.652032 | -2.123620 | -3.110754 | 0.3212467E+00 | -0.1617265E+01 | 0.5657206E+01 | -0.6420415E+01 | 0.2327022E-02 | 0.1631022E+00 | -0.7305206E+00 | -0.5674184E+00 |
| 179 | -0.846067 | -3.428608 | -1.435426 | 0.3245323E+00 | -0.1645412E+01 | 0.5738161E+01 | -0.6418524E+01 | 0.1090312E-02 | 0.1658112E+00 | -0.7429753E+00 | -0.5771642E+00 |
| 180 | -0.567268 | 2.728025 | -1.837819 | 0.1621381E+00 | 0.6686476E+00 | 0.1476251E+01 | 0.4968490E+01 | 0.6776052E-02 | 0.2498650E+00 | -0.3325680E+00 | -0.8270307E-01 |
| 181 | -0.066831 | -3.227065 | 3.274054 | 0.2150448E+00 | 0.8065984E+00 | 0.2493504E+01 | 0.6594332E+01 | 0.2967532E-02 | 0.3560571E+00 | -0.5104646E+00 | -0.1544075E+00 |
| 182 | 1.840629 | -2.868261 | -0.604826 | 0.2036710E+00 | 0.7845260E+00 | 0.2266637E+01 | 0.6192809E+01 | 0.1172160E-01 | 0.3331885E+00 | -0.4702455E+00 | -0.1370570E+00 |
| 183 | 2.989264 | 2.010447 | -0.820965 | 0.1381748E+00 | 0.5459136E+00 | 0.1005802E+01 | 0.4661624E+01 | 0.2731102E-01 | 0.1970208E+00 | -0.2575631E+00 | -0.6054237E-01 |
| 184 | 2.755776 | 1.827261 | 0.570429 | 0.1530701E+00 | 0.6386357E+00 | 0.1320948E+01 | 0.4726182E+01 | 0.1161030E-01 | 0.2322022E+00 | -0.3047454E+00 | -0.7254323E-01 |
| 185 | 2.010024 | -3.054793 | 0.855872 | 0.1570225E+00 | 0.6044342E+00 | 0.1299327E+01 | 0.5210355E+01 | 0.2983706E-01 | 0.2319606E+00 | -0.3128126E+00 | -0.8085202E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.532120 | -1.996091 | -1.962015 | 0.1085554E-01 | 0.4702230E-01 | 0.1564382E-02 | 0.7799411E+00 | -0.1314411E+01 | 0.9365160E-02 | -0.6974744E-02 | 0.2390416E-02 |
| 57 | -1.736926 | 0.592158 | -0.484300 | 0.8853282E-02 | 0.3359105E-01 | 0.9317551E-03 | 0.7772548E+00 | -0.1486648E+01 | 0.6686376E-02 | -0.4974988E-02 | 0.1711387E-02 |
| 58 | 0.498843 | 1.671800 | 0.513005 | 0.8028497E-02 | 0.3154374E-01 | 0.7611763E-03 | 0.7032188E+00 | -0.1400885E+01 | 0.6181545E-02 | -0.4477157E-02 | 0.1704388E-02 |
| 59 | -1.758868 | -0.538008 | 0.598241 | 0.8547011E-02 | 0.3189151E-01 | 0.8321773E-03 | 0.7720200E+00 | -0.1475439E+01 | 0.6341122E-02 | -0.4709366E-02 | 0.1631756E-02 |
| 60 | -0.589639 | 0.497612 | -1.651267 | 0.9241305E-02 | 0.3598631E-01 | 0.1080931E-02 | 0.7792881E+00 | -0.1500461E+01 | 0.7166206E-02 | -0.5335835E-02 | 0.1830372E-02 |
| 62 | -2.982764 | -0.095651 | -0.065402 | 0.4844226E-02 | 0.1924442E-01 | 0.4283058E-03 | 0.4966103E+00 | -0.3975346E+01 | 0.3605610E-02 | -0.2400116E-02 | 0.1205494E-02 |
| 64 | 1.036435 | -2.215735 | 1.422612 | 0.2661535E-01 | 0.1024448E+00 | 0.1311619E-01 | 0.1595917E+01 | -0.2667890E+01 | 0.2388635E-01 | -0.2216151E-01 | 0.1724841E-02 |
| 65 | -1.816289 | -1.766199 | 1.810147 | 0.1130360E-01 | 0.5309921E-01 | 0.1880996E-02 | 0.7388442E+00 | -0.1257206E+01 | 0.1048454E-01 | -0.7694270E-02 | 0.2790265E-02 |
| 70 | -1.384125 | 2.198500 | 1.102898 | 0.2593125E-01 | 0.9842780E-01 | 0.1233394E-01 | 0.1590503E+01 | -0.2833763E+01 | 0.2292754E-01 | -0.2124813E-01 | 0.1679412E-02 |
| 73 | -2.238958 | -2.173106 | -2.066429 | 0.1084194E-01 | 0.4481632E-01 | 0.1317032E-02 | 0.8166233E+00 | -0.1247040E+01 | 0.8994305E-02 | -0.6784530E-02 | 0.2209774E-02 |
| 75 | -2.322059 | -1.413188 | -1.034503 | 0.2724909E-01 | 0.1058012E+00 | 0.1382429E-01 | 0.1607100E+01 | -0.2572184E+01 | 0.2471823E-01 | -0.2298618E-01 | 0.1732055E-02 |
| 76 | -1.774080 | 1.722601 | -1.767777 | 0.1177856E-01 | 0.5760229E-01 | 0.2213107E-02 | 0.7294474E+00 | -0.1258526E+01 | 0.1135113E-01 | -0.8301678E-02 | 0.3049447E-02 |
| 84 | -0.011315 | -3.008138 | -0.023781 | 0.4152832E-02 | 0.1561221E-01 | 0.2795840E-03 | 0.4735757E+00 | -0.2948860E+01 | 0.2910100E-02 | -0.1917148E-02 | 0.9929523E-03 |
| 87 | -2.192424 | 1.402441 | 1.122721 | 0.2654826E-01 | 0.1018632E+00 | 0.1377522E-01 | 0.1598292E+01 | -0.3359012E+01 | 0.2376083E-01 | -0.2205586E-01 | 0.1704970E-02 |
| 90 | -0.635843 | -1.700909 | 0.565516 | 0.8336680E-02 | 0.3025724E-01 | 0.7645489E-03 | 0.7806188E+00 | -0.1501180E+01 | 0.6027015E-02 | -0.4489718E-02 | 0.1537296E-02 |
| 92 | 1.653802 | 0.490555 | 0.535149 | 0.7887814E-02 | 0.3101647E-01 | 0.7390287E-03 | 0.6944086E+00 | -0.1404216E+01 | 0.6066834E-02 | -0.4379549E-02 | 0.1687285E-02 |
| 97 | -0.273911 | -0.561623 | -3.066589 | 0.3070594E-02 | 0.1170533E-01 | 0.1052183E-03 | 0.3818859E+00 | -0.1346225E+01 | 0.2137142E-02 | -0.1347952E-02 | 0.7891899E-03 |
| 99 | 0.534316 | 0.477984 | 1.653473 | 0.8356908E-02 | 0.3289785E-01 | 0.8528732E-03 | 0.7208668E+00 | -0.1432406E+01 | 0.6471099E-02 | -0.4717735E-02 | 0.1753364E-02 |
| 100 | -1.362984 | 1.109634 | 2.211993 | 0.2748088E-01 | 0.1082743E+00 | 0.1598330E-01 | 0.1592717E+01 | -0.3920518E+01 | 0.2523116E-01 | -0.2339373E-01 | 0.1837427E-02 |
| 101 | -0.211285 | 2.954456 | 0.172906 | 0.5434845E-02 | 0.2186641E-01 | 0.5008096E-03 | 0.5294370E+00 | -0.2104059E+01 | 0.4126772E-02 | -0.2786942E-02 | 0.1339831E-02 |
| 103 | -0.548949 | -0.578902 | 1.688929 | 0.8382226E-02 | 0.3175345E-01 | 0.8060740E-03 | 0.7506218E+00 | -0.1446748E+01 | 0.6285359E-02 | -0.4632357E-02 | 0.1653003E-02 |
| 105 | -0.589452 | 1.640711 | -0.524769 | 0.8548261E-02 | 0.3238400E-01 | 0.8464879E-03 | 0.7604646E+00 | -0.1457802E+01 | 0.6423453E-02 | -0.4750907E-02 | 0.1672546E-02 |
| 109 | -0.306599 | -1.254838 | -2.605015 | 0.3504404E-02 | 0.1364828E-01 | 0.1357498E-03 | 0.4082180E+00 | -0.1325191E+01 | 0.2506858E-02 | -0.1601646E-02 | 0.9052120E-03 |
| 114 | 0.162245 | -0.154598 | 2.954505 | 0.5289205E-02 | 0.2127808E-01 | 0.4959424E-03 | 0.5199938E+00 | -0.2433610E+01 | 0.4007366E-02 | -0.2695212E-02 | 0.1312154E-02 |
| 115 | 0.429446 | -0.843054 | -1.768153 | 0.5377621E-02 | 0.2087842E-01 | 0.4554460E-03 | 0.5447942E+00 | -0.2079898E+01 | 0.3953671E-02 | -0.2687738E-02 | 0.1265933E-02 |
| 116 | 2.170532 | 1.188546 | -1.230652 | 0.2613410E-01 | 0.1042933E+00 | 0.1567426E-01 | 0.1520674E+01 | -0.6649745E+01 | 0.2399038E-01 | -0.2190745E-01 | 0.2082935E-02 |
| 118 | 1.060107 | -1.394164 | 2.188362 | 0.2495340E-01 | 0.9420656E-01 | 0.1140969E-01 | 0.1558649E+01 | -0.2924112E+01 | 0.2181922E-01 | -0.2008679E-01 | 0.1732424E-02 |
| 123 | -0.139980 | -2.265845 | -1.127309 | 0.6479420E-02 | 0.2492356E-01 | 0.6516108E-03 | 0.6226299E+00 | -0.1975316E+01 | 0.4800517E-02 | -0.3370143E-02 | 0.1430374E-02 |
| 125 | 0.340758 | -1.552440 | -1.633346 | 0.5116721E-02 | 0.2003392E-01 | 0.3907646E-03 | 0.5225967E+00 | -0.1787511E+01 | 0.3775223E-02 | -0.2541965E-02 | 0.1233258E-02 |
| 126 | 0.366842 | -1.789898 | -0.754654 | 0.6481577E-02 | 0.2447641E-01 | 0.6339959E-03 | 0.6343564E+00 | -0.2071506E+01 | 0.4726350E-02 | -0.3333598E-02 | 0.1392752E-02 |
| 132 | 1.685470 | -0.546415 | -0.525521 | 0.8147683E-02 | 0.3232385E-01 | 0.7960921E-03 | 0.7033103E+00 | -0.1395969E+01 | 0.6334546E-02 | -0.4588129E-02 | 0.1746417E-02 |
| 137 | 1.372264 | 1.032858 | -2.157911 | 0.2859084E-01 | 0.1150406E+00 | 0.1879655E-01 | 0.1601302E+01 | -0.5376487E+01 | 0.2684905E-01 | -0.2493795E-01 | 0.1911101E-02 |
| 145 | 1.302048 | 2.122929 | -1.141105 | 0.2856451E-01 | 0.1146085E+00 | 0.1870607E-01 | 0.1604873E+01 | -0.5528867E+01 | 0.2676527E-01 | -0.2487840E-01 | 0.1886870E-02 |
| 146 | 2.012512 | 1.948770 | -2.000539 | 0.1236968E-01 | 0.5881384E-01 | 0.1861186E-02 | 0.7751718E+00 | -0.1071070E+01 | 0.1170192E-01 | -0.8700389E-02 | 0.3001535E-02 |
| 148 | 1.945526 | -1.799438 | -1.722093 | 0.1497836E-01 | 0.7104776E-01 | 0.3881815E-02 | 0.8827475E+00 | -0.1406574E+01 | 0.1445451E-01 | -0.1114708E-01 | 0.3307429E-02 |
| 149 | 2.166999 | -1.366495 | 1.087214 | 0.2637315E-01 | 0.1036494E+00 | 0.1463182E-01 | 0.1553519E+01 | -0.3923013E+01 | 0.2398411E-01 | -0.2205588E-01 | 0.1928230E-02 |
| 150 | 2.970718 | 0.170159 | -0.129140 | 0.5715430E-02 | 0.2360400E-01 | 0.6690666E-03 | 0.5333868E+00 | -0.4172275E+01 | 0.4458587E-02 | -0.3016172E-02 | 0.1442414E-02 |
| 154 | 1.740415 | 1.784415 | 1.730048 | 0.1255532E-01 | 0.6294970E-01 | 0.2646270E-02 | 0.7424474E+00 | -0.1257335E+01 | 0.1243898E-01 | -0.9140545E-02 | 0.3298440E-02 |
| 159 | 2.990221 | -0.155402 | 0.198281 | 0.5632385E-02 | 0.2322442E-01 | 0.5830629E-03 | 0.5290403E+00 | -0.2277436E+01 | 0.4382681E-02 | -0.2959257E-02 | 0.1423425E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 63 | -2.457182 | 0.043548 | 0.076791 | 0.4385134E-02 | 0.1763346E-01 | 0.1568097E-03 | 0.4591069E+00 | -0.2179697E+00 | 0.3276228E-02 | -0.2144092E-02 | 0.1132136E-02 |
| 79 | -1.940096 | -1.968293 | -1.915612 | 0.1020872E-01 | 0.4347198E-01 | 0.7363290E-03 | 0.7615338E+00 | -0.6396885E+00 | 0.8624720E-02 | -0.6381447E-02 | 0.2243274E-02 |
| 81 | -1.183278 | -1.145430 | 1.155753 | 0.5079299E-02 | 0.1860852E-01 | 0.1256563E-03 | 0.5557860E+00 | -0.1040029E+00 | 0.3532351E-02 | -0.2412573E-02 | 0.1119778E-02 |
| 89 | -1.178743 | 1.112107 | -1.097240 | 0.5277735E-02 | 0.2016173E-01 | 0.1476382E-03 | 0.5468036E+00 | -0.1707749E+00 | 0.3819642E-02 | -0.2598853E-02 | 0.1220790E-02 |
| 96 | 0.028348 | -0.047531 | 2.324147 | 0.4517997E-02 | 0.1830657E-01 | 0.1532420E-03 | 0.4647822E+00 | -0.3087159E+00 | 0.3405618E-02 | -0.2234595E-02 | 0.1171024E-02 |
| 102 | -0.091216 | -2.444091 | -0.133894 | 0.3642744E-02 | 0.1411117E-01 | 0.9259722E-04 | 0.4211448E+00 | -0.2855929E+00 | 0.2599479E-02 | -0.1671167E-02 | 0.9283119E-03 |
| 107 | -0.028741 | 2.290202 | 0.007070 | 0.4572106E-02 | 0.1850190E-01 | 0.1516396E-03 | 0.4690913E+00 | -0.3173783E+00 | 0.3445278E-02 | -0.2265082E-02 | 0.1180197E-02 |
| 110 | 0.954264 | -1.175269 | -1.228706 | 0.4249744E-02 | 0.1654448E-01 | 0.1334288E-03 | 0.4644061E+00 | -0.6194603E+00 | 0.3077554E-02 | -0.2018987E-02 | 0.1058567E-02 |
| 111 | -0.279142 | -0.605725 | -2.739809 | 0.2992193E-02 | 0.1169516E-01 | 0.7815374E-04 | 0.3660914E+00 | -0.4281716E+00 | 0.2127589E-02 | -0.1331388E-02 | 0.7962010E-03 |
| 129 | 1.081342 | 1.089549 | 1.070157 | 0.4767077E-02 | 0.1881006E-01 | 0.1299017E-03 | 0.4946636E+00 | -0.2268697E+00 | 0.3522704E-02 | -0.2342893E-02 | 0.1179811E-02 |
| 144 | 1.954287 | 1.889356 | -1.939841 | 0.1235540E-01 | 0.5834493E-01 | 0.1569873E-02 | 0.7798979E+00 | -0.9095113E+00 | 0.1162012E-01 | -0.8654002E-02 | 0.2966116E-02 |
| 158 | 2.280883 | -0.017444 | 0.032948 | 0.4519281E-02 | 0.1857218E-01 | 0.1465186E-03 | 0.4583520E+00 | -0.3170206E+00 | 0.3450056E-02 | -0.2257065E-02 | 0.1192990E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 139 | 1 | 13 | 2.418905 | 2.420894 | 31 |
| 2 | 108 | 1 | 24 | 2.009366 | 2.009647 | 28 |
| 3 | 120 | 1 | 26 | 1.957311 | 1.957496 | 26 |
| 4 | 140 | 1 | 33 | 2.066424 | 2.066767 | 30 |
| 5 | 133 | 1 | 39 | 2.041807 | 2.042140 | 27 |
| 6 | 181 | 1 | 41 | 1.785977 | 1.785980 | 22 |
| 7 | 142 | 2 | 13 | 1.711185 | 1.711202 | 23 |
| 8 | 112 | 2 | 14 | 1.685022 | 1.685063 | 23 |
| 9 | 131 | 2 | 15 | 1.716996 | 1.717009 | 23 |
| 10 | 117 | 2 | 16 | 1.717655 | 1.717664 | 22 |
| 11 | 130 | 3 | 15 | 2.353039 | 2.354575 | 30 |
| 12 | 121 | 3 | 23 | 1.905241 | 1.905666 | 27 |
| 13 | 180 | 3 | 25 | 1.885582 | 1.885852 | 25 |
| 14 | 134 | 3 | 34 | 1.995647 | 1.996284 | 27 |
| 15 | 136 | 3 | 40 | 1.979783 | 1.980356 | 29 |
| 16 | 128 | 3 | 43 | 1.746320 | 1.746330 | 25 |
| 17 | 122 | 4 | 16 | 2.390085 | 2.391981 | 31 |
| 18 | 135 | 4 | 22 | 1.922136 | 1.922610 | 27 |
| 19 | 138 | 4 | 27 | 1.985135 | 1.985508 | 26 |
| 20 | 106 | 4 | 35 | 1.906415 | 1.906950 | 26 |
| 21 | 113 | 4 | 38 | 1.916722 | 1.917245 | 27 |
| 22 | 127 | 4 | 44 | 1.745765 | 1.745777 | 27 |
| 23 | 152 | 5 | 13 | 2.406116 | 2.407937 | 30 |
| 24 | 169 | 5 | 18 | 2.005751 | 2.006103 | 26 |
| 25 | 182 | 5 | 28 | 1.806387 | 1.806504 | 25 |
| 26 | 170 | 5 | 29 | 2.088692 | 2.089207 | 27 |
| 27 | 185 | 5 | 39 | 1.907532 | 1.908008 | 24 |
| 28 | 166 | 5 | 45 | 1.753128 | 1.753150 | 24 |
| 29 | 143 | 6 | 15 | 2.434452 | 2.436083 | 30 |
| 30 | 184 | 6 | 20 | 1.905997 | 1.906430 | 26 |
| 31 | 153 | 6 | 27 | 1.906156 | 1.906632 | 30 |
| 32 | 183 | 6 | 31 | 1.956708 | 1.957265 | 25 |
| 33 | 161 | 6 | 40 | 1.948500 | 1.949120 | 27 |
| 34 | 171 | 6 | 46 | 1.744071 | 1.744078 | 23 |
| 35 | 177 | 7 | 16 | 2.425492 | 2.427365 | 27 |
| 36 | 71 | 7 | 19 | 1.997291 | 1.997521 | 26 |
| 37 | 94 | 7 | 25 | 2.036028 | 2.036224 | 29 |
| 38 | 72 | 7 | 32 | 1.998925 | 1.999295 | 25 |
| 39 | 95 | 7 | 38 | 2.018300 | 2.018707 | 29 |
| 40 | 77 | 7 | 47 | 1.784545 | 1.784551 | 23 |
| 41 | 61 | 8 | 14 | 2.376808 | 2.379342 | 27 |
| 42 | 74 | 8 | 17 | 2.050758 | 2.050938 | 24 |
| 43 | 91 | 8 | 26 | 1.966297 | 1.966486 | 29 |
| 44 | 67 | 8 | 30 | 2.065564 | 2.065909 | 25 |
| 45 | 85 | 8 | 37 | 2.025985 | 2.026585 | 24 |
| 46 | 176 | 8 | 48 | 1.786240 | 1.786247 | 24 |
| 47 | 80 | 9 | 14 | 2.367619 | 2.369696 | 27 |
| 48 | 98 | 9 | 19 | 1.907074 | 1.907382 | 28 |
| 49 | 82 | 9 | 23 | 2.001095 | 2.001450 | 25 |
| 50 | 66 | 9 | 30 | 1.889758 | 1.890167 | 24 |
| 51 | 78 | 9 | 36 | 1.963652 | 1.964651 | 24 |
| 52 | 69 | 9 | 49 | 1.747308 | 1.747318 | 22 |
| 53 | 55 | 10 | 16 | 2.419044 | 2.420443 | 27 |
| 54 | 68 | 10 | 17 | 1.875802 | 1.876075 | 24 |
| 55 | 83 | 10 | 24 | 1.906092 | 1.906413 | 25 |
| 56 | 175 | 10 | 32 | 1.942516 | 1.943090 | 24 |
| 57 | 88 | 10 | 35 | 2.027540 | 2.028066 | 27 |
| 58 | 174 | 10 | 50 | 1.748003 | 1.748010 | 22 |
| 59 | 156 | 11 | 13 | 2.449614 | 2.451339 | 32 |
| 60 | 160 | 11 | 20 | 1.989481 | 1.989908 | 26 |
| 61 | 165 | 11 | 22 | 1.974378 | 1.974776 | 26 |
| 62 | 172 | 11 | 29 | 1.877961 | 1.878436 | 24 |
| 63 | 157 | 11 | 33 | 1.884067 | 1.884484 | 26 |
| 64 | 167 | 11 | 51 | 1.746405 | 1.746417 | 24 |
| 65 | 104 | 12 | 15 | 2.453484 | 2.454955 | 31 |
| 66 | 162 | 12 | 18 | 1.907492 | 1.908053 | 27 |
| 67 | 155 | 12 | 21 | 1.927951 | 1.928944 | 27 |
| 68 | 168 | 12 | 31 | 1.954035 | 1.954601 | 29 |
| 69 | 163 | 12 | 34 | 1.940622 | 1.941211 | 26 |
| 70 | 173 | 12 | 42 | 1.746174 | 1.746180 | 22 |
| 71 | 141 | 14 | 21 | 3.291455 | 3.326812 | 35 |
| 72 | 124 | 14 | 28 | 3.190555 | 3.197156 | 35 |
| 73 | 164 | 18 | 20 | 3.236170 | 3.242836 | 35 |
| 74 | 93 | 21 | 36 | 3.295965 | 3.297836 | 35 |
| 75 | 151 | 21 | 54 | 1.010078 | 1.010154 | 20 |
| 76 | 119 | 28 | 53 | 1.942356 | 1.942611 | 27 |
| 77 | 147 | 28 | 54 | 1.653582 | 1.656129 | 26 |
| 78 | 178 | 36 | 52 | 0.994492 | 0.994577 | 18 |
| 79 | 86 | 37 | 52 | 1.927446 | 1.934071 | 27 |
| 80 | 179 | 37 | 53 | 0.992320 | 0.992413 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 253560.41 |
| System | 428.53 |
| Elapsed | 255348.51 |
Report data
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