GENERAL INFO
| Title: | /Sand Si02Mo18O62-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116113 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo18O62Si2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -8 |
| 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 | 0.58 |
| System | 0.05 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -523.5368 | eV |
| Kinetic Energy | 634.0235 | eV |
| Coulomb (Steric+OrbInt) Energy | -204.6919 | eV |
| XC Energy | -540.8496 | eV |
| Solvation | -65.1036 | eV |
| Total Bonding Energy | -700.1584 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000159142 |
| Orthogonalized Fragments: | 0.00085169073361 |
| SCF: | 0.00028687873526 |
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 |
|---|---|---|---|
| -1.78441832 | 10.18060676 | 0.00000000 | 10.33580683 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 112.70251565 | 0.50976492 | 0.00000000 | -235.76235078 | 0.00000000 | 123.05983513 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.833069 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.661 | 43.187 | 365.915 | 458.763 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 193.834 | 195.611 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 349.346 | 355.307 | |
| G (kJ.mol-1 // kcal.mol-1) | -67306.4 // -16086.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 0.101411 | 2.273801 | 5.181704 |
| O | -0.011202 | 3.866901 | 2.941647 |
| O | 1.603606 | 1.715797 | 2.854765 |
| O | 2.310740 | 3.986483 | 1.642788 |
| O | 4.324188 | 2.455363 | 2.743926 |
| O | 1.361714 | 6.366814 | 2.774645 |
| O | -0.812828 | 1.650407 | -1.368473 |
| O | -3.328627 | 1.408106 | 0.000000 |
| O | -2.782159 | 3.699851 | -1.288978 |
| O | -4.665003 | 2.063578 | -2.427651 |
| O | -2.107236 | 2.104355 | -3.525349 |
| O | 0.101411 | 2.273801 | -5.181704 |
| O | 1.603606 | 1.715797 | -2.854765 |
| O | -0.011202 | 3.866901 | -2.941647 |
| O | -0.812828 | 1.650407 | 1.368473 |
| O | 1.566036 | 1.731761 | 0.000000 |
| O | -0.097275 | 3.828986 | 0.000000 |
| O | -2.782159 | 3.699851 | 1.288978 |
| O | -2.107236 | 2.104355 | 3.525349 |
| O | -4.665003 | 2.063578 | 2.427651 |
| O | -3.481166 | 6.171490 | 0.000000 |
| O | -1.072771 | 5.840539 | 1.387410 |
| O | -1.072771 | 5.840539 | -1.387410 |
| O | 2.310740 | 3.986483 | -1.642788 |
| O | 4.324188 | 2.455363 | -2.743926 |
| O | 4.011031 | 2.428631 | 0.000000 |
| O | 1.285563 | 6.016354 | 0.000000 |
| O | 1.361714 | 6.366814 | -2.774645 |
| O | 0.346589 | -3.815969 | 2.843031 |
| O | 1.762981 | -1.538839 | 2.807636 |
| O | -1.912074 | -2.311560 | 3.515689 |
| O | -0.317944 | -0.004400 | 3.687894 |
| O | 0.321785 | -2.286095 | 5.117826 |
| O | 1.673568 | -1.708348 | 0.000000 |
| O | -0.712110 | -1.666925 | 1.361770 |
| O | 0.040971 | -3.836446 | 0.000000 |
| O | -0.712110 | -1.666925 | -1.361770 |
| O | 1.709739 | -6.291169 | 2.772587 |
| O | 2.685362 | -3.832904 | 1.640036 |
| O | 1.715577 | -5.758634 | 0.000000 |
| O | -0.690212 | -5.988350 | 1.363399 |
| O | 4.533162 | -2.122594 | 2.751666 |
| O | 4.201029 | -2.054212 | 0.000000 |
| O | 3.460232 | 0.133143 | 1.542201 |
| O | -3.220118 | -1.749086 | 0.000000 |
| O | -2.532703 | -3.935932 | 1.352026 |
| O | -4.480041 | -2.394298 | 2.456924 |
| O | -2.986677 | -0.102408 | 2.184746 |
| O | 1.709739 | -6.291169 | -2.772587 |
| O | 2.685362 | -3.832904 | -1.640036 |
| O | 0.346589 | -3.815969 | -2.843031 |
| O | -0.690212 | -5.988350 | -1.363399 |
| O | -2.532703 | -3.935932 | -1.352026 |
| O | -3.165865 | -6.327723 | 0.000000 |
| O | 1.762981 | -1.538839 | -2.807636 |
| O | 3.460232 | 0.133143 | -1.542201 |
| O | 4.533162 | -2.122594 | -2.751666 |
| O | -4.480041 | -2.394298 | -2.456924 |
| O | -2.986677 | -0.102408 | -2.184746 |
| O | -1.912074 | -2.311560 | -3.515689 |
| O | -0.317944 | -0.004400 | -3.687894 |
| O | 0.321785 | -2.286095 | -5.117826 |
| Mo | -3.035688 | 1.945477 | -1.824077 |
| Mo | -0.157468 | 2.056051 | -3.472189 |
| Mo | -3.035688 | 1.945477 | 1.824077 |
| Mo | -2.077653 | 5.146118 | 0.000000 |
| Mo | 3.110729 | 1.871145 | -1.631436 |
| Mo | 0.899803 | 5.095057 | -1.677755 |
| Mo | -0.157468 | 2.056051 | 3.472189 |
| Mo | 3.110729 | 1.871145 | 1.631436 |
| Mo | 0.899803 | 5.095057 | 1.677755 |
| Mo | -0.030750 | -1.803383 | 3.476978 |
| Mo | 0.925534 | -5.151681 | 1.704276 |
| Mo | 3.173303 | -2.103406 | 1.654290 |
| Mo | -2.903792 | -1.898642 | 1.894201 |
| Mo | 0.925534 | -5.151681 | -1.704276 |
| Mo | -1.991614 | -5.030474 | 0.000000 |
| Mo | 3.173303 | -2.103406 | -1.654290 |
| Mo | -2.903792 | -1.898642 | -1.894201 |
| Mo | -0.030750 | -1.803383 | -3.476978 |
| Si | -0.037413 | 2.140368 | 0.000000 |
| Si | 0.080205 | -2.157316 | 0.000000 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 82 |
| 3,+1 | 58 |
| 3,-1 | 124 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.101411 | 2.273801 | 5.181704 | 0.3194503E+03 |
| 2 | -0.011202 | 3.866901 | 2.941647 | 0.3190332E+03 |
| 3 | 1.603606 | 1.715797 | 2.854765 | 0.3190213E+03 |
| 4 | 2.310740 | 3.986483 | 1.642788 | 0.3192214E+03 |
| 5 | 4.324188 | 2.455363 | 2.743926 | 0.3194130E+03 |
| 6 | 1.361714 | 6.366814 | 2.774645 | 0.3194266E+03 |
| 7 | -0.812828 | 1.650407 | -1.368473 | 0.3186898E+03 |
| 8 | -3.328627 | 1.408106 | 0.000000 | 0.3190391E+03 |
| 9 | -2.782159 | 3.699851 | -1.288978 | 0.3190735E+03 |
| 10 | -4.665003 | 2.063578 | -2.427651 | 0.3194439E+03 |
| 11 | -2.107236 | 2.104355 | -3.525349 | 0.3191134E+03 |
| 12 | 0.101411 | 2.273801 | -5.181704 | 0.3194503E+03 |
| 13 | 1.603606 | 1.715797 | -2.854765 | 0.3190213E+03 |
| 14 | -0.011202 | 3.866901 | -2.941647 | 0.3190332E+03 |
| 15 | -0.812828 | 1.650407 | 1.368473 | 0.3186898E+03 |
| 16 | 1.566036 | 1.731761 | 0.000000 | 0.3186684E+03 |
| 17 | -0.097275 | 3.828986 | 0.000000 | 0.3187048E+03 |
| 18 | -2.782159 | 3.699851 | 1.288978 | 0.3190735E+03 |
| 19 | -2.107236 | 2.104355 | 3.525349 | 0.3191134E+03 |
| 20 | -4.665003 | 2.063578 | 2.427651 | 0.3194439E+03 |
| 21 | -3.481166 | 6.171490 | 0.000000 | 0.3194353E+03 |
| 22 | -1.072771 | 5.840539 | 1.387410 | 0.3191549E+03 |
| 23 | -1.072771 | 5.840539 | -1.387410 | 0.3191549E+03 |
| 24 | 2.310740 | 3.986483 | -1.642788 | 0.3192214E+03 |
| 25 | 4.324188 | 2.455363 | -2.743926 | 0.3194131E+03 |
| 26 | 4.011031 | 2.428631 | 0.000000 | 0.3190894E+03 |
| 27 | 1.285563 | 6.016354 | 0.000000 | 0.3190839E+03 |
| 28 | 1.361714 | 6.366814 | -2.774645 | 0.3194266E+03 |
| 29 | 0.346589 | -3.815969 | 2.843031 | 0.3190810E+03 |
| 30 | 1.762981 | -1.538839 | 2.807636 | 0.3190219E+03 |
| 31 | -1.912074 | -2.311560 | 3.515689 | 0.3191018E+03 |
| 32 | -0.317944 | -0.004400 | 3.687894 | 0.3190533E+03 |
| 33 | 0.321785 | -2.286095 | 5.117826 | 0.3194221E+03 |
| 34 | 1.673568 | -1.708348 | 0.000000 | 0.3186876E+03 |
| 35 | -0.712110 | -1.666925 | 1.361770 | 0.3186794E+03 |
| 36 | 0.040971 | -3.836446 | 0.000000 | 0.3187009E+03 |
| 37 | -0.712110 | -1.666925 | -1.361770 | 0.3186794E+03 |
| 38 | 1.709739 | -6.291169 | 2.772587 | 0.3193912E+03 |
| 39 | 2.685362 | -3.832904 | 1.640036 | 0.3191827E+03 |
| 40 | 1.715577 | -5.758634 | 0.000000 | 0.3190750E+03 |
| 41 | -0.690212 | -5.988350 | 1.363399 | 0.3191244E+03 |
| 42 | 4.533162 | -2.122594 | 2.751666 | 0.3194143E+03 |
| 43 | 4.201029 | -2.054212 | 0.000000 | 0.3190912E+03 |
| 44 | 3.460232 | 0.133143 | 1.542201 | 0.3192028E+03 |
| 45 | -3.220118 | -1.749086 | 0.000000 | 0.3190131E+03 |
| 46 | -2.532703 | -3.935932 | 1.352026 | 0.3191185E+03 |
| 47 | -4.480041 | -2.394298 | 2.456924 | 0.3194201E+03 |
| 48 | -2.986677 | -0.102408 | 2.184746 | 0.3190693E+03 |
| 49 | 1.709739 | -6.291169 | -2.772587 | 0.3193912E+03 |
| 50 | 2.685362 | -3.832904 | -1.640036 | 0.3191827E+03 |
| 51 | 0.346589 | -3.815969 | -2.843031 | 0.3190811E+03 |
| 52 | -0.690212 | -5.988350 | -1.363399 | 0.3191244E+03 |
| 53 | -2.532703 | -3.935932 | -1.352026 | 0.3191185E+03 |
| 54 | -3.165865 | -6.327723 | 0.000000 | 0.3193774E+03 |
| 55 | 1.762981 | -1.538839 | -2.807636 | 0.3190219E+03 |
| 56 | 3.460232 | 0.133143 | -1.542201 | 0.3192027E+03 |
| 57 | 4.533162 | -2.122594 | -2.751666 | 0.3194143E+03 |
| 58 | -4.480041 | -2.394298 | -2.456924 | 0.3194202E+03 |
| 59 | -2.986677 | -0.102408 | -2.184746 | 0.3190693E+03 |
| 60 | -1.912074 | -2.311560 | -3.515689 | 0.3191019E+03 |
| 61 | -0.317944 | -0.004400 | -3.687894 | 0.3190533E+03 |
| 62 | 0.321785 | -2.286095 | -5.117826 | 0.3194221E+03 |
| 63 | -3.035688 | 1.945477 | -1.824077 | 0.1240649E+06 |
| 64 | -0.157468 | 2.056051 | -3.472189 | 0.1240649E+06 |
| 65 | -3.035688 | 1.945477 | 1.824077 | 0.1240649E+06 |
| 66 | -2.077653 | 5.146118 | 0.000000 | 0.1240650E+06 |
| 67 | 3.110729 | 1.871145 | -1.631436 | 0.1240649E+06 |
| 68 | 0.899803 | 5.095057 | -1.677755 | 0.1240648E+06 |
| 69 | -0.157468 | 2.056051 | 3.472189 | 0.1240649E+06 |
| 70 | 3.110729 | 1.871145 | 1.631436 | 0.1240649E+06 |
| 71 | 0.899803 | 5.095057 | 1.677755 | 0.1240648E+06 |
| 72 | -0.030750 | -1.803383 | 3.476978 | 0.1240649E+06 |
| 73 | 0.925534 | -5.151681 | 1.704276 | 0.1240649E+06 |
| 74 | 3.173303 | -2.103406 | 1.654290 | 0.1240649E+06 |
| 75 | -2.903792 | -1.898642 | 1.894201 | 0.1240649E+06 |
| 76 | 0.925534 | -5.151681 | -1.704276 | 0.1240649E+06 |
| 77 | -1.991614 | -5.030474 | 0.000000 | 0.1240649E+06 |
| 78 | 3.173303 | -2.103406 | -1.654290 | 0.1240649E+06 |
| 79 | -2.903792 | -1.898642 | -1.894201 | 0.1240649E+06 |
| 80 | -0.030750 | -1.803383 | -3.476978 | 0.1240649E+06 |
| 81 | -0.037413 | 2.140368 | 0.000000 | 0.1943301E+04 |
| 82 | 0.080205 | -2.157316 | 0.000000 | 0.1943294E+04 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 83 | -1.659751 | -1.809355 | 0.000000 | 0.9456544E-02 | 0.3932586E-01 | 0.1197272E-02 | 0.7410072E+00 | -0.1414787E+01 | 0.7768507E-02 | -0.5705550E-02 | 0.2062957E-02 |
| 84 | -1.346253 | -1.955481 | -2.404262 | 0.3164927E-01 | 0.1272478E+00 | 0.2173468E-01 | 0.1714888E+01 | -0.3713697E+01 | 0.3030029E-01 | -0.2878863E-01 | 0.1511659E-02 |
| 89 | -1.346253 | -1.955481 | 2.404262 | 0.3164927E-01 | 0.1272478E+00 | 0.2173468E-01 | 0.1714888E+01 | -0.3713697E+01 | 0.3030029E-01 | -0.2878863E-01 | 0.1511659E-02 |
| 92 | -3.222136 | -0.156174 | -0.399737 | 0.5453442E-02 | 0.2391969E-01 | 0.5468231E-03 | 0.4867532E+00 | -0.1726304E+01 | 0.4471740E-02 | -0.2963556E-02 | 0.1508183E-02 |
| 94 | -3.222136 | -0.156174 | 0.399737 | 0.5453442E-02 | 0.2391969E-01 | 0.5468231E-03 | 0.4867532E+00 | -0.1726304E+01 | 0.4471740E-02 | -0.2963556E-02 | 0.1508183E-02 |
| 95 | 1.438963 | -3.275658 | -0.762145 | 0.8102264E-02 | 0.3185895E-01 | 0.7699222E-03 | 0.7069559E+00 | -0.1391565E+01 | 0.6248278E-02 | -0.4531818E-02 | 0.1716459E-02 |
| 97 | 1.438963 | -3.275658 | 0.762145 | 0.8102264E-02 | 0.3185895E-01 | 0.7699222E-03 | 0.7069559E+00 | -0.1391565E+01 | 0.6248278E-02 | -0.4531818E-02 | 0.1716459E-02 |
| 99 | -1.693475 | 0.456126 | 2.969171 | 0.6349750E-02 | 0.2723932E-01 | 0.5888199E-03 | 0.5508221E+00 | -0.1417032E+01 | 0.5165053E-02 | -0.3520278E-02 | 0.1644776E-02 |
| 100 | -1.252001 | -0.018565 | -1.562029 | 0.4037279E-02 | 0.1650532E-01 | 0.2131450E-03 | 0.4273698E+00 | -0.1406137E+01 | 0.3044798E-02 | -0.1963266E-02 | 0.1081532E-02 |
| 101 | -1.252001 | -0.018565 | 1.562029 | 0.4037279E-02 | 0.1650532E-01 | 0.2131450E-03 | 0.4273698E+00 | -0.1406137E+01 | 0.3044798E-02 | -0.1963266E-02 | 0.1081532E-02 |
| 102 | -1.693475 | 0.456126 | -2.969171 | 0.6349750E-02 | 0.2723932E-01 | 0.5888199E-03 | 0.5508221E+00 | -0.1417032E+01 | 0.5165053E-02 | -0.3520278E-02 | 0.1644776E-02 |
| 103 | -1.387081 | 3.157648 | 0.783910 | 0.9015715E-02 | 0.3667796E-01 | 0.1039481E-02 | 0.7337390E+00 | -0.1411767E+01 | 0.7234329E-02 | -0.5299168E-02 | 0.1935161E-02 |
| 104 | -1.778137 | 1.695008 | 0.000000 | 0.9272449E-02 | 0.3808213E-01 | 0.1107179E-02 | 0.7405414E+00 | -0.1399830E+01 | 0.7522079E-02 | -0.5523627E-02 | 0.1998453E-02 |
| 105 | -1.387081 | 3.157648 | -0.783910 | 0.9015715E-02 | 0.3667796E-01 | 0.1039481E-02 | 0.7337390E+00 | -0.1411767E+01 | 0.7234329E-02 | -0.5299168E-02 | 0.1935161E-02 |
| 106 | -1.243727 | -3.162703 | -0.851788 | 0.9172590E-02 | 0.3707130E-01 | 0.1043218E-02 | 0.7471286E+00 | -0.1393789E+01 | 0.7332592E-02 | -0.5397360E-02 | 0.1935232E-02 |
| 107 | -1.243727 | -3.162703 | 0.851788 | 0.9172590E-02 | 0.3707130E-01 | 0.1043218E-02 | 0.7471286E+00 | -0.1393789E+01 | 0.7332592E-02 | -0.5397360E-02 | 0.1935232E-02 |
| 109 | 0.036160 | -3.133036 | 1.494569 | 0.1028001E-01 | 0.4221137E-01 | 0.1383739E-02 | 0.7934261E+00 | -0.1417459E+01 | 0.8430712E-02 | -0.6308581E-02 | 0.2122131E-02 |
| 110 | 0.036160 | -3.133036 | -1.494569 | 0.1028001E-01 | 0.4221137E-01 | 0.1383739E-02 | 0.7934261E+00 | -0.1417459E+01 | 0.8430712E-02 | -0.6308581E-02 | 0.2122131E-02 |
| 115 | -1.282855 | 4.029787 | 1.905029 | 0.5432624E-02 | 0.2245095E-01 | 0.4795057E-03 | 0.5153014E+00 | -0.1717632E+01 | 0.4223866E-02 | -0.2834996E-02 | 0.1388870E-02 |
| 116 | -1.282855 | 4.029787 | -1.905029 | 0.5432624E-02 | 0.2245095E-01 | 0.4795057E-03 | 0.5153014E+00 | -0.1717632E+01 | 0.4223866E-02 | -0.2834996E-02 | 0.1388870E-02 |
| 119 | -0.433051 | 4.835299 | -0.768582 | 0.2660127E-01 | 0.1003209E+00 | 0.1320608E-01 | 0.1628268E+01 | -0.3139020E+01 | 0.2352637E-01 | -0.2197251E-01 | 0.1553855E-02 |
| 120 | -0.433051 | 4.835299 | 0.768582 | 0.2660127E-01 | 0.1003209E+00 | 0.1320608E-01 | 0.1628268E+01 | -0.3139020E+01 | 0.2352637E-01 | -0.2197251E-01 | 0.1553855E-02 |
| 121 | -0.513995 | -4.876765 | -0.597072 | 0.2622703E-01 | 0.9601329E-01 | 0.1149443E-01 | 0.1661615E+01 | -0.2601301E+01 | 0.2264959E-01 | -0.2129586E-01 | 0.1353729E-02 |
| 122 | -0.513995 | -4.876765 | 0.597072 | 0.2622703E-01 | 0.9601329E-01 | 0.1149443E-01 | 0.1661615E+01 | -0.2601301E+01 | 0.2264959E-01 | -0.2129586E-01 | 0.1353729E-02 |
| 125 | 1.563699 | -3.039648 | 2.401470 | 0.1108315E-01 | 0.5191358E-01 | 0.1880139E-02 | 0.7313143E+00 | -0.1308595E+01 | 0.1023414E-01 | -0.7489893E-02 | 0.2744251E-02 |
| 126 | -0.673313 | -0.001472 | -1.872666 | 0.4087235E-02 | 0.1672287E-01 | 0.2236578E-03 | 0.4305449E+00 | -0.1432282E+01 | 0.3087143E-02 | -0.1993568E-02 | 0.1093575E-02 |
| 131 | -0.673313 | -0.001472 | 1.872666 | 0.4087235E-02 | 0.1672287E-01 | 0.2236578E-03 | 0.4305449E+00 | -0.1432282E+01 | 0.3087143E-02 | -0.1993568E-02 | 0.1093575E-02 |
| 136 | 0.944342 | -1.753573 | -1.495195 | 0.9693193E-02 | 0.4024024E-01 | 0.1238734E-02 | 0.7546241E+00 | -0.1402189E+01 | 0.7971968E-02 | -0.5883875E-02 | 0.2088093E-02 |
| 139 | -0.143903 | 3.194878 | -1.520485 | 0.9613883E-02 | 0.3895675E-01 | 0.1136232E-02 | 0.7688858E+00 | -0.1379774E+01 | 0.7740845E-02 | -0.5742503E-02 | 0.1998342E-02 |
| 141 | -0.143903 | 3.194878 | 1.520485 | 0.9613883E-02 | 0.3895675E-01 | 0.1136232E-02 | 0.7688858E+00 | -0.1379774E+01 | 0.7740845E-02 | -0.5742503E-02 | 0.1998342E-02 |
| 143 | 0.623942 | 4.883036 | -0.000000 | 0.2943870E-01 | 0.1138447E+00 | 0.1832184E-01 | 0.1698888E+01 | -0.5095243E+01 | 0.2703284E-01 | -0.2560451E-01 | 0.1428332E-02 |
| 146 | 2.907168 | -1.937143 | 0.000000 | 0.3102056E-01 | 0.1256700E+00 | 0.2129764E-01 | 0.1679310E+01 | -0.3967677E+01 | 0.2973829E-01 | -0.2805908E-01 | 0.1679214E-02 |
| 147 | -1.109789 | -3.450332 | -2.086672 | 0.5247020E-02 | 0.2183020E-01 | 0.3665907E-03 | 0.5001228E+00 | -0.1116335E+01 | 0.4093275E-02 | -0.2728999E-02 | 0.1364276E-02 |
| 151 | -1.109789 | -3.450332 | 2.086672 | 0.5247020E-02 | 0.2183020E-01 | 0.3665907E-03 | 0.5001228E+00 | -0.1116335E+01 | 0.4093275E-02 | -0.2728999E-02 | 0.1364276E-02 |
| 152 | 1.563699 | -3.039648 | -2.401470 | 0.1108315E-01 | 0.5191358E-01 | 0.1880139E-02 | 0.7313143E+00 | -0.1308595E+01 | 0.1023414E-01 | -0.7489893E-02 | 0.2744251E-02 |
| 154 | 0.944342 | -1.753573 | 1.495195 | 0.9693193E-02 | 0.4024024E-01 | 0.1238734E-02 | 0.7546241E+00 | -0.1402189E+01 | 0.7971968E-02 | -0.5883875E-02 | 0.2088093E-02 |
| 155 | 1.401283 | 0.076160 | -2.947621 | 0.4649366E-02 | 0.2019823E-01 | 0.4335848E-03 | 0.4418648E+00 | -0.2074425E+01 | 0.3738241E-02 | -0.2426926E-02 | 0.1311315E-02 |
| 169 | -1.616849 | -0.491719 | 2.897057 | 0.7277349E-02 | 0.3043295E-01 | 0.9709724E-03 | 0.6188106E+00 | -0.2063976E+01 | 0.5856835E-02 | -0.4105432E-02 | 0.1751403E-02 |
| 175 | 2.483457 | -4.042894 | 0.000000 | 0.4965973E-02 | 0.2013700E-01 | 0.3868711E-03 | 0.4946436E+00 | -0.1728466E+01 | 0.3771192E-02 | -0.2508136E-02 | 0.1263056E-02 |
| 176 | 1.926650 | 0.095993 | -2.651303 | 0.4691480E-02 | 0.1976091E-01 | 0.4338653E-03 | 0.4584825E+00 | -0.2293226E+01 | 0.3670986E-02 | -0.2401745E-02 | 0.1269241E-02 |
| 177 | 2.016124 | 0.017344 | -0.296190 | 0.3374378E-02 | 0.1340777E-01 | 0.1465720E-03 | 0.3901631E+00 | -0.1441753E+01 | 0.2452595E-02 | -0.1553249E-02 | 0.8993466E-03 |
| 179 | 2.016124 | 0.017344 | 0.296190 | 0.3374378E-02 | 0.1340777E-01 | 0.1465720E-03 | 0.3901631E+00 | -0.1441753E+01 | 0.2452595E-02 | -0.1553249E-02 | 0.8993466E-03 |
| 180 | 1.926650 | 0.095993 | 2.651303 | 0.4691480E-02 | 0.1976091E-01 | 0.4338653E-03 | 0.4584825E+00 | -0.2293226E+01 | 0.3670986E-02 | -0.2401745E-02 | 0.1269241E-02 |
| 181 | 3.556077 | -0.397075 | -0.000000 | 0.5716795E-02 | 0.2386249E-01 | 0.4355373E-03 | 0.5278191E+00 | -0.1391379E+01 | 0.4501877E-02 | -0.3038131E-02 | 0.1463746E-02 |
| 183 | -2.928370 | 2.917417 | -0.000000 | 0.1178132E-01 | 0.5752480E-01 | 0.2257746E-02 | 0.7307153E+00 | -0.1284376E+01 | 0.1133889E-01 | -0.8296588E-02 | 0.3042306E-02 |
| 188 | -1.491614 | 1.907864 | 2.395665 | 0.3087686E-01 | 0.1247926E+00 | 0.2092006E-01 | 0.1678081E+01 | -0.3762031E+01 | 0.2952426E-01 | -0.2785039E-01 | 0.1673877E-02 |
| 189 | -1.616849 | -0.491719 | -2.897057 | 0.7277349E-02 | 0.3043295E-01 | 0.9709724E-03 | 0.6188106E+00 | -0.2063976E+01 | 0.5856835E-02 | -0.4105432E-02 | 0.1751403E-02 |
| 193 | -1.491614 | 1.907864 | -2.395665 | 0.3087686E-01 | 0.1247926E+00 | 0.2092006E-01 | 0.1678081E+01 | -0.3762031E+01 | 0.2952426E-01 | -0.2785039E-01 | 0.1673877E-02 |
| 197 | 1.300313 | 3.201957 | -0.721952 | 0.9282684E-02 | 0.3731580E-01 | 0.1080456E-02 | 0.7571403E+00 | -0.1416729E+01 | 0.7396521E-02 | -0.5464091E-02 | 0.1932429E-02 |
| 198 | 1.300313 | 3.201957 | 0.721952 | 0.9282684E-02 | 0.3731580E-01 | 0.1080456E-02 | 0.7571403E+00 | -0.1416729E+01 | 0.7396521E-02 | -0.5464091E-02 | 0.1932429E-02 |
| 199 | 1.299557 | 3.157954 | -2.431066 | 0.1095672E-01 | 0.5292557E-01 | 0.1928451E-02 | 0.7037449E+00 | -0.1295614E+01 | 0.1037285E-01 | -0.7514306E-02 | 0.2858543E-02 |
| 200 | 1.299557 | 3.157954 | 2.431066 | 0.1095672E-01 | 0.5292557E-01 | 0.1928451E-02 | 0.7037449E+00 | -0.1295614E+01 | 0.1037285E-01 | -0.7514306E-02 | 0.2858543E-02 |
| 203 | 1.401283 | 0.076160 | 2.947621 | 0.4649366E-02 | 0.2019823E-01 | 0.4335848E-03 | 0.4418648E+00 | -0.2074425E+01 | 0.3738241E-02 | -0.2426926E-02 | 0.1311315E-02 |
| 210 | 0.851352 | 1.816480 | 1.492565 | 0.9670529E-02 | 0.4001462E-01 | 0.1241279E-02 | 0.7559240E+00 | -0.1416323E+01 | 0.7929438E-02 | -0.5855220E-02 | 0.2074218E-02 |
| 213 | -2.729129 | -3.167438 | 0.000000 | 0.1127992E-01 | 0.5362960E-01 | 0.2028784E-02 | 0.7289850E+00 | -0.1320688E+01 | 0.1056723E-01 | -0.7727065E-02 | 0.2840168E-02 |
| 222 | 0.849433 | -4.801615 | 0.000000 | 0.3019091E-01 | 0.1227528E+00 | 0.2175326E-01 | 0.1643269E+01 | -0.7584625E+01 | 0.2886364E-01 | -0.2703907E-01 | 0.1824570E-02 |
| 248 | 0.851352 | 1.816480 | -1.492565 | 0.9670529E-02 | 0.4001462E-01 | 0.1241279E-02 | 0.7559240E+00 | -0.1416323E+01 | 0.7929438E-02 | -0.5855220E-02 | 0.2074218E-02 |
| 254 | 2.780677 | 2.026780 | -0.000000 | 0.3188024E-01 | 0.1283115E+00 | 0.2227041E-01 | 0.1721406E+01 | -0.3997749E+01 | 0.3058843E-01 | -0.2909898E-01 | 0.1489450E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 85 | -3.054409 | -1.827893 | -0.891156 | 0.1358197E+00 | 0.5729908E+00 | 0.1030783E+01 | 0.4315888E+01 | 0.1459945E-01 | 0.1985387E+00 | -0.2538296E+00 | -0.5529095E-01 |
| 86 | -3.743668 | -2.167006 | -2.195150 | 0.2225075E+00 | 0.8402798E+00 | 0.2694076E+01 | 0.6700341E+01 | 0.8126908E-02 | 0.3746367E+00 | -0.5392034E+00 | -0.1645667E+00 |
| 87 | -3.743668 | -2.167006 | 2.195150 | 0.2225075E+00 | 0.8402798E+00 | 0.2694076E+01 | 0.6700341E+01 | 0.8126908E-02 | 0.3746367E+00 | -0.5392034E+00 | -0.1645667E+00 |
| 88 | -3.054409 | -1.827893 | 0.891156 | 0.1358197E+00 | 0.5729908E+00 | 0.1030783E+01 | 0.4315888E+01 | 0.1459945E-01 | 0.1985387E+00 | -0.2538296E+00 | -0.5529095E-01 |
| 90 | -3.267809 | -0.164399 | 0.000000 | 0.5814934E-02 | 0.2315107E-01 | 0.9092481E-03 | 0.5596934E+00 | 0.6428781E+00 | 0.4398407E-02 | -0.3009047E-02 | 0.1389360E-02 |
| 91 | -3.002873 | 0.871635 | 2.003163 | 0.9243971E-01 | 0.3934374E+00 | 0.4526392E+00 | 0.3310054E+01 | 0.1165488E-01 | 0.1198354E+00 | -0.1413114E+00 | -0.2147602E-01 |
| 93 | -3.002873 | 0.871635 | -2.003163 | 0.9243971E-01 | 0.3934374E+00 | 0.4526392E+00 | 0.3310054E+01 | 0.1165488E-01 | 0.1198354E+00 | -0.1413114E+00 | -0.2147602E-01 |
| 98 | -2.615919 | -5.725377 | -0.000000 | 0.2203163E+00 | 0.8152112E+00 | 0.2590182E+01 | 0.6793405E+01 | 0.3743727E-03 | 0.3666210E+00 | -0.5294392E+00 | -0.1628182E+00 |
| 108 | -1.021314 | -2.070275 | -3.475987 | 0.1340034E+00 | 0.5103841E+00 | 0.9093787E+00 | 0.4737789E+01 | 0.5987082E-01 | 0.1858178E+00 | -0.2440397E+00 | -0.5822183E-01 |
| 111 | -1.021314 | -2.070275 | 3.475987 | 0.1340034E+00 | 0.5103841E+00 | 0.9093787E+00 | 0.4737789E+01 | 0.5987082E-01 | 0.1858178E+00 | -0.2440397E+00 | -0.5822183E-01 |
| 112 | -1.769239 | -1.796997 | -1.598173 | 0.6226452E-01 | 0.2448014E+00 | 0.1660744E+00 | 0.2753385E+01 | 0.2046907E-01 | 0.6888493E-01 | -0.7656950E-01 | -0.7684570E-02 |
| 113 | -1.769239 | -1.796997 | 1.598173 | 0.6226452E-01 | 0.2448014E+00 | 0.1660744E+00 | 0.2753385E+01 | 0.2046907E-01 | 0.6888493E-01 | -0.7656950E-01 | -0.7684570E-02 |
| 118 | -1.071211 | 4.445290 | -0.000000 | 0.4858929E-01 | 0.1908289E+00 | 0.9268017E-01 | 0.2336343E+01 | 0.9597212E-02 | 0.5038156E-01 | -0.5305588E-01 | -0.2674328E-02 |
| 123 | 1.833824 | -4.453993 | -1.665928 | 0.6884211E-01 | 0.2862322E+00 | 0.2262554E+00 | 0.2783887E+01 | 0.1301301E-01 | 0.8090696E-01 | -0.9025587E-01 | -0.9348910E-02 |
| 124 | 1.833824 | -4.453993 | 1.665928 | 0.6884211E-01 | 0.2862322E+00 | 0.2262554E+00 | 0.2783887E+01 | 0.1301301E-01 | 0.8090696E-01 | -0.9025587E-01 | -0.9348910E-02 |
| 127 | -0.365591 | -1.749398 | -2.370030 | 0.6870658E-01 | 0.2708442E+00 | 0.2086912E+00 | 0.2932407E+01 | 0.2877249E-01 | 0.7823342E-01 | -0.8875579E-01 | -0.1052237E-01 |
| 128 | -0.247346 | -1.958453 | -0.565122 | 0.1391865E+00 | 0.7360708E+00 | 0.1641975E+01 | 0.3499632E+01 | 0.2942812E-01 | 0.2300108E+00 | -0.2760040E+00 | -0.4599313E-01 |
| 129 | -0.247346 | -1.958453 | 0.565122 | 0.1391865E+00 | 0.7360708E+00 | 0.1641975E+01 | 0.3499632E+01 | 0.2942812E-01 | 0.2300108E+00 | -0.2760040E+00 | -0.4599313E-01 |
| 130 | -0.365591 | -1.749398 | 2.370030 | 0.6870658E-01 | 0.2708442E+00 | 0.2086912E+00 | 0.2932407E+01 | 0.2877249E-01 | 0.7823342E-01 | -0.8875579E-01 | -0.1052237E-01 |
| 137 | 2.381535 | -1.905328 | 0.806890 | 0.6270603E-01 | 0.2445850E+00 | 0.1673624E+00 | 0.2788467E+01 | 0.2879699E-01 | 0.6918155E-01 | -0.7721685E-01 | -0.8035301E-02 |
| 138 | -0.069726 | 3.007426 | -3.175678 | 0.1491581E+00 | 0.6162956E+00 | 0.1227231E+01 | 0.4690679E+01 | 0.3534741E-01 | 0.2231678E+00 | -0.2922617E+00 | -0.6909390E-01 |
| 140 | -0.060500 | 2.834578 | 0.000000 | 0.1267892E+00 | 0.6312716E+00 | 0.1245600E+01 | 0.3493018E+01 | 0.1960902E-02 | 0.1970887E+00 | -0.2363595E+00 | -0.3927082E-01 |
| 142 | -0.069726 | 3.007426 | 3.175678 | 0.1491581E+00 | 0.6162956E+00 | 0.1227231E+01 | 0.4690679E+01 | 0.3534741E-01 | 0.2231678E+00 | -0.2922617E+00 | -0.6909390E-01 |
| 144 | 0.385904 | 4.427158 | -0.821426 | 0.5541892E-01 | 0.2124246E+00 | 0.1226315E+00 | 0.2613195E+01 | 0.1300320E-01 | 0.5853356E-01 | -0.6396096E-01 | -0.5427402E-02 |
| 145 | 0.385904 | 4.427158 | 0.821426 | 0.5541892E-01 | 0.2124246E+00 | 0.1226315E+00 | 0.2613195E+01 | 0.1300320E-01 | 0.5853356E-01 | -0.6396096E-01 | -0.5427402E-02 |
| 148 | 0.168945 | -2.846793 | -3.129308 | 0.8030545E-01 | 0.3304054E+00 | 0.3137098E+00 | 0.3117509E+01 | 0.8130504E-02 | 0.9798597E-01 | -0.1133706E+00 | -0.1538462E-01 |
| 150 | 0.168945 | -2.846793 | 3.129308 | 0.8030545E-01 | 0.3304054E+00 | 0.3137098E+00 | 0.3117509E+01 | 0.8130504E-02 | 0.9798597E-01 | -0.1133706E+00 | -0.1538462E-01 |
| 153 | 0.740098 | -1.975564 | -0.000000 | 0.1379976E+00 | 0.7164190E+00 | 0.1565313E+01 | 0.3544585E+01 | 0.3044342E-01 | 0.2252119E+00 | -0.2713190E+00 | -0.4610710E-01 |
| 156 | 0.156057 | -2.065508 | -4.351726 | 0.2219975E+00 | 0.8447888E+00 | 0.2698706E+01 | 0.6639142E+01 | 0.8997646E-02 | 0.3744929E+00 | -0.5377885E+00 | -0.1632956E+00 |
| 157 | 0.912326 | -1.676160 | -3.107369 | 0.1335999E+00 | 0.5595719E+00 | 0.9887760E+00 | 0.4299660E+01 | 0.1244072E-01 | 0.1935107E+00 | -0.2471284E+00 | -0.5361771E-01 |
| 158 | 0.419198 | 4.438016 | -2.330360 | 0.1187331E+00 | 0.4887893E+00 | 0.7494651E+00 | 0.4043690E+01 | 0.1726878E-01 | 0.1638196E+00 | -0.2054418E+00 | -0.4162225E-01 |
| 159 | 0.419198 | 4.438016 | 2.330360 | 0.1187331E+00 | 0.4887893E+00 | 0.7494651E+00 | 0.4043690E+01 | 0.1726878E-01 | 0.1638196E+00 | -0.2054418E+00 | -0.4162225E-01 |
| 160 | -0.133817 | 5.467705 | -1.513079 | 0.8577749E-01 | 0.3379231E+00 | 0.3471616E+00 | 0.3402129E+01 | 0.1082437E-01 | 0.1042229E+00 | -0.1239651E+00 | -0.1974216E-01 |
| 162 | -0.133817 | 5.467705 | 1.513079 | 0.8577749E-01 | 0.3379231E+00 | 0.3471616E+00 | 0.3402129E+01 | 0.1082437E-01 | 0.1042229E+00 | -0.1239651E+00 | -0.1974216E-01 |
| 163 | 1.091413 | 5.565465 | -0.784446 | 0.1326820E+00 | 0.5068375E+00 | 0.8900987E+00 | 0.4692788E+01 | 0.5248245E-01 | 0.1835763E+00 | -0.2404432E+00 | -0.5686692E-01 |
| 164 | 1.091413 | 5.565465 | 0.784446 | 0.1326820E+00 | 0.5068375E+00 | 0.8900987E+00 | 0.4692788E+01 | 0.5248245E-01 | 0.1835763E+00 | -0.2404432E+00 | -0.5686692E-01 |
| 165 | 1.144435 | 5.775827 | -2.262300 | 0.2246042E+00 | 0.8412204E+00 | 0.2730450E+01 | 0.6798294E+01 | 0.1147455E-01 | 0.3784894E+00 | -0.5466737E+00 | -0.1681843E+00 |
| 166 | 1.144435 | 5.775827 | 2.262300 | 0.2246042E+00 | 0.8412204E+00 | 0.2730450E+01 | 0.6798294E+01 | 0.1147455E-01 | 0.3784894E+00 | -0.5466737E+00 | -0.1681843E+00 |
| 170 | 0.912326 | -1.676160 | 3.107369 | 0.1335999E+00 | 0.5595719E+00 | 0.9887760E+00 | 0.4299660E+01 | 0.1244072E-01 | 0.1935107E+00 | -0.2471284E+00 | -0.5361771E-01 |
| 171 | -0.759041 | -0.006901 | -1.367657 | 0.4647892E-02 | 0.1730544E-01 | 0.5244365E-03 | 0.5154549E+00 | 0.8997457E-01 | 0.3255913E-02 | -0.2185467E-02 | 0.1070446E-02 |
| 172 | -0.759041 | -0.006901 | 1.367657 | 0.4647892E-02 | 0.1730544E-01 | 0.5244365E-03 | 0.5154549E+00 | 0.8997457E-01 | 0.3255913E-02 | -0.2185467E-02 | 0.1070446E-02 |
| 173 | 1.695900 | 0.088582 | -2.811289 | 0.4777472E-02 | 0.1933909E-01 | 0.5801998E-03 | 0.4828817E+00 | 0.1508129E+01 | 0.3612286E-02 | -0.2389799E-02 | 0.1222487E-02 |
| 174 | 1.633283 | 0.011330 | -0.000000 | 0.3731806E-02 | 0.1369366E-01 | 0.3146411E-03 | 0.4518128E+00 | 0.1364561E+00 | 0.2540068E-02 | -0.1656720E-02 | 0.8833480E-03 |
| 182 | -2.890927 | 2.869505 | -1.527604 | 0.1646882E+00 | 0.6937566E+00 | 0.1545441E+01 | 0.4914849E+01 | 0.4199581E-01 | 0.2576973E+00 | -0.3419555E+00 | -0.8425816E-01 |
| 184 | -2.890927 | 2.869505 | 1.527604 | 0.1646882E+00 | 0.6937566E+00 | 0.1545441E+01 | 0.4914849E+01 | 0.4199581E-01 | 0.2576973E+00 | -0.3419555E+00 | -0.8425816E-01 |
| 185 | -1.885687 | 1.802341 | -1.569833 | 0.5968836E-01 | 0.2333177E+00 | 0.1498176E+00 | 0.2692453E+01 | 0.2178965E-01 | 0.6506117E-01 | -0.7179290E-01 | -0.6731733E-02 |
| 186 | -1.885687 | 1.802341 | 1.569833 | 0.5968836E-01 | 0.2333177E+00 | 0.1498176E+00 | 0.2692453E+01 | 0.2178965E-01 | 0.6506117E-01 | -0.7179290E-01 | -0.6731733E-02 |
| 187 | -0.949866 | -4.403718 | -0.000000 | 0.5140802E-01 | 0.1954077E+00 | 0.1021654E+00 | 0.2506434E+01 | 0.2191531E-01 | 0.5297531E-01 | -0.5709869E-01 | -0.4123378E-02 |
| 190 | -1.635230 | -0.152910 | -2.909083 | 0.7499237E-02 | 0.3023102E-01 | 0.1499340E-02 | 0.6549207E+00 | 0.1041790E+01 | 0.5863459E-02 | -0.4169162E-02 | 0.1694297E-02 |
| 191 | -1.635230 | -0.152910 | 2.909083 | 0.7499237E-02 | 0.3023102E-01 | 0.1499340E-02 | 0.6549207E+00 | 0.1041790E+01 | 0.5863459E-02 | -0.4169162E-02 | 0.1694297E-02 |
| 192 | -1.184423 | 2.074592 | 3.479400 | 0.1331104E+00 | 0.5184783E+00 | 0.9141496E+00 | 0.4612140E+01 | 0.5679127E-01 | 0.1860503E+00 | -0.2424811E+00 | -0.5643075E-01 |
| 194 | 2.381535 | -1.905328 | -0.806890 | 0.6270603E-01 | 0.2445850E+00 | 0.1673624E+00 | 0.2788467E+01 | 0.2879699E-01 | 0.6918155E-01 | -0.7721685E-01 | -0.8035301E-02 |
| 195 | -0.175398 | -0.846339 | -3.576731 | 0.1711138E+00 | 0.7263678E+00 | 0.1679737E+01 | 0.5003396E+01 | 0.1802058E-01 | 0.2724907E+00 | -0.3633895E+00 | -0.9089876E-01 |
| 196 | -0.175398 | -0.846339 | 3.576731 | 0.1711138E+00 | 0.7263678E+00 | 0.1679737E+01 | 0.5003396E+01 | 0.1802058E-01 | 0.2724907E+00 | -0.3633895E+00 | -0.9089876E-01 |
| 202 | 1.695900 | 0.088582 | 2.811289 | 0.4777472E-02 | 0.1933909E-01 | 0.5801998E-03 | 0.4828817E+00 | 0.1508129E+01 | 0.3612286E-02 | -0.2389799E-02 | 0.1222487E-02 |
| 204 | 1.640732 | 4.492348 | -1.656374 | 0.1926678E+00 | 0.7785441E+00 | 0.2084395E+01 | 0.5688684E+01 | 0.3116270E-01 | 0.3142945E+00 | -0.4339530E+00 | -0.1196585E+00 |
| 205 | 1.640732 | 4.492348 | 1.656374 | 0.1926678E+00 | 0.7785441E+00 | 0.2084395E+01 | 0.5688684E+01 | 0.3116270E-01 | 0.3142945E+00 | -0.4339530E+00 | -0.1196585E+00 |
| 206 | 2.898858 | -3.018670 | -1.647446 | 0.1914967E+00 | 0.7612038E+00 | 0.2034533E+01 | 0.5759450E+01 | 0.4473484E-01 | 0.3095388E+00 | -0.4287766E+00 | -0.1192378E+00 |
| 207 | 2.898858 | -3.018670 | 1.647446 | 0.1914967E+00 | 0.7612038E+00 | 0.2034533E+01 | 0.5759450E+01 | 0.4473484E-01 | 0.3095388E+00 | -0.4287766E+00 | -0.1192378E+00 |
| 208 | 2.418622 | -1.808034 | -2.253556 | 0.1434927E+00 | 0.5934547E+00 | 0.1143825E+01 | 0.4566767E+01 | 0.8047998E-02 | 0.2118328E+00 | -0.2753020E+00 | -0.6346917E-01 |
| 209 | 2.418622 | -1.808034 | 2.253556 | 0.1434927E+00 | 0.5934547E+00 | 0.1143825E+01 | 0.4566767E+01 | 0.8047998E-02 | 0.2118328E+00 | -0.2753020E+00 | -0.6346917E-01 |
| 211 | -2.827181 | 5.693065 | -0.000000 | 0.2265444E+00 | 0.8442623E+00 | 0.2772884E+01 | 0.6871603E+01 | 0.2050766E-02 | 0.3824369E+00 | -0.5538081E+00 | -0.1713713E+00 |
| 212 | -2.697006 | -2.956829 | -1.597912 | 0.8037221E-01 | 0.3335203E+00 | 0.3184214E+00 | 0.3092673E+01 | 0.8138770E-02 | 0.9856461E-01 | -0.1137491E+00 | -0.1518453E-01 |
| 214 | -2.697006 | -2.956829 | 1.597912 | 0.8037221E-01 | 0.3335203E+00 | 0.3184214E+00 | 0.3092673E+01 | 0.8138770E-02 | 0.9856461E-01 | -0.1137491E+00 | -0.1518453E-01 |
| 215 | -2.529214 | 2.021104 | -2.711452 | 0.1357230E+00 | 0.5189777E+00 | 0.9400761E+00 | 0.4759415E+01 | 0.4905483E-01 | 0.1894142E+00 | -0.2490840E+00 | -0.5966980E-01 |
| 216 | -2.529214 | 2.021104 | 2.711452 | 0.1357230E+00 | 0.5189777E+00 | 0.9400761E+00 | 0.4759415E+01 | 0.4905483E-01 | 0.1894142E+00 | -0.2490840E+00 | -0.5966980E-01 |
| 218 | -0.239171 | 0.976495 | -3.574128 | 0.9317100E-01 | 0.3917710E+00 | 0.4520052E+00 | 0.3368078E+01 | 0.7140053E-02 | 0.1202750E+00 | -0.1426072E+00 | -0.2233222E-01 |
| 219 | -0.239171 | 0.976495 | 3.574128 | 0.9317100E-01 | 0.3917710E+00 | 0.4520052E+00 | 0.3368078E+01 | 0.7140053E-02 | 0.1202750E+00 | -0.1426072E+00 | -0.2233222E-01 |
| 220 | 0.480281 | -4.453905 | -0.832572 | 0.5462522E-01 | 0.2156305E+00 | 0.1226717E+00 | 0.2513188E+01 | 0.1886046E-01 | 0.5851841E-01 | -0.6312920E-01 | -0.4610792E-02 |
| 221 | 1.345477 | -5.759570 | -2.272897 | 0.2209110E+00 | 0.8310760E+00 | 0.2643475E+01 | 0.6693725E+01 | 0.8810181E-02 | 0.3703041E+00 | -0.5328392E+00 | -0.1625351E+00 |
| 223 | 1.335503 | -5.450947 | -0.797633 | 0.1266183E+00 | 0.4781860E+00 | 0.7885265E+00 | 0.4600909E+01 | 0.4698784E-01 | 0.1713681E+00 | -0.2231897E+00 | -0.5182160E-01 |
| 224 | 1.335503 | -5.450947 | 0.797633 | 0.1266183E+00 | 0.4781860E+00 | 0.7885265E+00 | 0.4600909E+01 | 0.4698784E-01 | 0.1713681E+00 | -0.2231897E+00 | -0.5182160E-01 |
| 225 | 0.480281 | -4.453905 | 0.832572 | 0.5462522E-01 | 0.2156305E+00 | 0.1226717E+00 | 0.2513188E+01 | 0.1886046E-01 | 0.5851841E-01 | -0.6312920E-01 | -0.4610792E-02 |
| 226 | 1.345477 | -5.759570 | 2.272897 | 0.2209110E+00 | 0.8310760E+00 | 0.2643475E+01 | 0.6693725E+01 | 0.8810181E-02 | 0.3703041E+00 | -0.5328392E+00 | -0.1625351E+00 |
| 227 | -2.438663 | 4.376741 | -0.667221 | 0.9758985E-01 | 0.4060745E+00 | 0.4930044E+00 | 0.3510334E+01 | 0.2092650E-01 | 0.1270731E+00 | -0.1526277E+00 | -0.2555451E-01 |
| 228 | -2.438663 | 4.376741 | 0.667221 | 0.9758985E-01 | 0.4060745E+00 | 0.4930044E+00 | 0.3510334E+01 | 0.2092650E-01 | 0.1270731E+00 | -0.1526277E+00 | -0.2555451E-01 |
| 229 | -1.534231 | 5.499255 | -0.735062 | 0.1718786E+00 | 0.6514740E+00 | 0.1552916E+01 | 0.5620211E+01 | 0.6652470E-01 | 0.2611382E+00 | -0.3594079E+00 | -0.9826971E-01 |
| 230 | -1.534231 | 5.499255 | 0.735062 | 0.1718786E+00 | 0.6514740E+00 | 0.1552916E+01 | 0.5620211E+01 | 0.6652470E-01 | 0.2611382E+00 | -0.3594079E+00 | -0.9826971E-01 |
| 231 | -1.296169 | -5.516471 | -0.706565 | 0.8861940E-01 | 0.3486725E+00 | 0.3721579E+00 | 0.3481317E+01 | 0.1670350E-01 | 0.1086887E+00 | -0.1302093E+00 | -0.2152060E-01 |
| 232 | -1.296169 | -5.516471 | 0.706565 | 0.8861940E-01 | 0.3486725E+00 | 0.3721579E+00 | 0.3481317E+01 | 0.1670350E-01 | 0.1086887E+00 | -0.1302093E+00 | -0.2152060E-01 |
| 233 | -2.363004 | -2.116419 | -2.736256 | 0.1356303E+00 | 0.5125455E+00 | 0.9286468E+00 | 0.4813658E+01 | 0.5600008E-01 | 0.1882250E+00 | -0.2483137E+00 | -0.6008865E-01 |
| 234 | -2.363004 | -2.116419 | 2.736256 | 0.1356303E+00 | 0.5125455E+00 | 0.9286468E+00 | 0.4813658E+01 | 0.5600008E-01 | 0.1882250E+00 | -0.2483137E+00 | -0.6008865E-01 |
| 235 | 0.062825 | -2.848467 | 0.000000 | 0.1298721E+00 | 0.6583365E+00 | 0.1345270E+01 | 0.3486249E+01 | 0.2633349E-02 | 0.2053530E+00 | -0.2461218E+00 | -0.4076884E-01 |
| 236 | 0.156057 | -2.065508 | 4.351726 | 0.2219975E+00 | 0.8447888E+00 | 0.2698706E+01 | 0.6639142E+01 | 0.8997646E-02 | 0.3744929E+00 | -0.5377885E+00 | -0.1632956E+00 |
| 237 | -0.021702 | 2.170708 | 4.385125 | 0.2239568E+00 | 0.8613880E+00 | 0.2772621E+01 | 0.6607261E+01 | 0.1962853E-02 | 0.3807070E+00 | -0.5460669E+00 | -0.1653600E+00 |
| 238 | -0.021702 | 2.170708 | -4.385125 | 0.2239568E+00 | 0.8613880E+00 | 0.2772621E+01 | 0.6607261E+01 | 0.1962853E-02 | 0.3807070E+00 | -0.5460669E+00 | -0.1653600E+00 |
| 239 | 3.285757 | 0.943102 | -1.584890 | 0.2006528E+00 | 0.8163656E+00 | 0.2274801E+01 | 0.5805022E+01 | 0.2123748E-01 | 0.3335201E+00 | -0.4629488E+00 | -0.1294287E+00 |
| 240 | 3.285757 | 0.943102 | 1.584890 | 0.2006528E+00 | 0.8163656E+00 | 0.2274801E+01 | 0.5805022E+01 | 0.2123748E-01 | 0.3335201E+00 | -0.4629488E+00 | -0.1294287E+00 |
| 241 | -3.175570 | 1.668125 | -0.856490 | 0.1374689E+00 | 0.5706502E+00 | 0.1038816E+01 | 0.4421646E+01 | 0.9086673E-02 | 0.2002423E+00 | -0.2578220E+00 | -0.5757970E-01 |
| 242 | -3.175570 | 1.668125 | 0.856490 | 0.1374689E+00 | 0.5706502E+00 | 0.1038816E+01 | 0.4421646E+01 | 0.9086673E-02 | 0.2002423E+00 | -0.2578220E+00 | -0.5757970E-01 |
| 243 | -1.184423 | 2.074592 | -3.479400 | 0.1331104E+00 | 0.5184783E+00 | 0.9141496E+00 | 0.4612140E+01 | 0.5679127E-01 | 0.1860503E+00 | -0.2424811E+00 | -0.5643075E-01 |
| 244 | -3.904838 | 2.006942 | -2.148224 | 0.2247529E+00 | 0.8523590E+00 | 0.2762702E+01 | 0.6716858E+01 | 0.2701191E-02 | 0.3806088E+00 | -0.5481278E+00 | -0.1675190E+00 |
| 245 | -3.904838 | 2.006942 | 2.148224 | 0.2247529E+00 | 0.8523590E+00 | 0.2762702E+01 | 0.6716858E+01 | 0.2701191E-02 | 0.3806088E+00 | -0.5481278E+00 | -0.1675190E+00 |
| 246 | -0.358079 | 1.941447 | -0.567951 | 0.1405231E+00 | 0.7431042E+00 | 0.1667251E+01 | 0.3522164E+01 | 0.2856280E-01 | 0.2329063E+00 | -0.2800366E+00 | -0.4713026E-01 |
| 247 | -0.358079 | 1.941447 | 0.567951 | 0.1405231E+00 | 0.7431042E+00 | 0.1667251E+01 | 0.3522164E+01 | 0.2856280E-01 | 0.2329063E+00 | -0.2800366E+00 | -0.4713026E-01 |
| 249 | 0.623596 | -4.428053 | 2.294879 | 0.1674172E+00 | 0.6802119E+00 | 0.1534742E+01 | 0.5151917E+01 | 0.2446140E-01 | 0.2593851E+00 | -0.3487173E+00 | -0.8933215E-01 |
| 250 | -0.482093 | 1.856900 | -2.371887 | 0.6675965E-01 | 0.2642550E+00 | 0.1958953E+00 | 0.2864925E+01 | 0.3214523E-01 | 0.7558713E-01 | -0.8511050E-01 | -0.9523371E-02 |
| 251 | -0.482093 | 1.856900 | 2.371887 | 0.6675965E-01 | 0.2642550E+00 | 0.1958953E+00 | 0.2864925E+01 | 0.3214523E-01 | 0.7558713E-01 | -0.8511050E-01 | -0.9523371E-02 |
| 252 | 2.305577 | 1.796468 | -2.264210 | 0.1288087E+00 | 0.5383136E+00 | 0.9163847E+00 | 0.4205522E+01 | 0.7907707E-02 | 0.1840477E+00 | -0.2335169E+00 | -0.4946927E-01 |
| 253 | 2.291750 | 1.815801 | -0.798700 | 0.6468668E-01 | 0.2533340E+00 | 0.1805352E+00 | 0.2835379E+01 | 0.2626599E-01 | 0.7215141E-01 | -0.8096933E-01 | -0.8817916E-02 |
| 255 | 3.757731 | 2.187469 | -2.223908 | 0.2218524E+00 | 0.8353010E+00 | 0.2668407E+01 | 0.6707239E+01 | 0.1525281E-01 | 0.3726570E+00 | -0.5364887E+00 | -0.1638317E+00 |
| 256 | 3.565631 | 2.164097 | -0.762033 | 0.1356468E+00 | 0.5081312E+00 | 0.9212099E+00 | 0.4856463E+01 | 0.5801172E-01 | 0.1875102E+00 | -0.2479876E+00 | -0.6047740E-01 |
| 257 | 3.565631 | 2.164097 | 0.762033 | 0.1356468E+00 | 0.5081312E+00 | 0.9212099E+00 | 0.4856463E+01 | 0.5801172E-01 | 0.1875102E+00 | -0.2479876E+00 | -0.6047740E-01 |
| 258 | 3.757731 | 2.187469 | 2.223908 | 0.2218524E+00 | 0.8353010E+00 | 0.2668407E+01 | 0.6707239E+01 | 0.1525281E-01 | 0.3726570E+00 | -0.5364887E+00 | -0.1638317E+00 |
| 259 | -2.942577 | -0.942735 | -2.036367 | 0.1765927E+00 | 0.7498065E+00 | 0.1801201E+01 | 0.5108404E+01 | 0.1816768E-01 | 0.2845642E+00 | -0.3816768E+00 | -0.9711257E-01 |
| 260 | -2.942577 | -0.942735 | 2.036367 | 0.1765927E+00 | 0.7498065E+00 | 0.1801201E+01 | 0.5108404E+01 | 0.1816768E-01 | 0.2845642E+00 | -0.3816768E+00 | -0.9711257E-01 |
| 261 | 0.066665 | -5.584038 | -1.513557 | 0.1706677E+00 | 0.6426967E+00 | 0.1521740E+01 | 0.5630228E+01 | 0.6697409E-01 | 0.2578881E+00 | -0.3551021E+00 | -0.9721397E-01 |
| 262 | 0.066665 | -5.584038 | 1.513557 | 0.1706677E+00 | 0.6426967E+00 | 0.1521740E+01 | 0.5630228E+01 | 0.6697409E-01 | 0.2578881E+00 | -0.3551021E+00 | -0.9721397E-01 |
| 263 | 3.900574 | -2.110308 | -2.238075 | 0.2212745E+00 | 0.8404188E+00 | 0.2671569E+01 | 0.6637475E+01 | 0.7177000E-02 | 0.3724972E+00 | -0.5348898E+00 | -0.1623925E+00 |
| 264 | 3.697425 | -2.068205 | -0.772675 | 0.1345802E+00 | 0.5101067E+00 | 0.9144246E+00 | 0.4774422E+01 | 0.5527088E-01 | 0.1864955E+00 | -0.2454643E+00 | -0.5896881E-01 |
| 265 | 3.697425 | -2.068205 | 0.772675 | 0.1345802E+00 | 0.5101067E+00 | 0.9144246E+00 | 0.4774422E+01 | 0.5527088E-01 | 0.1864955E+00 | -0.2454643E+00 | -0.5896881E-01 |
| 266 | 3.900574 | -2.110308 | 2.238075 | 0.2212745E+00 | 0.8404188E+00 | 0.2671569E+01 | 0.6637475E+01 | 0.7177000E-02 | 0.3724972E+00 | -0.5348898E+00 | -0.1623925E+00 |
| 267 | 0.769021 | 1.878695 | -3.130519 | 0.1461437E+00 | 0.6259015E+00 | 0.1222792E+01 | 0.4464168E+01 | 0.1969849E-01 | 0.2207390E+00 | -0.2850026E+00 | -0.6426360E-01 |
| 268 | 0.626814 | 1.975304 | 0.000000 | 0.1374473E+00 | 0.7211054E+00 | 0.1580506E+01 | 0.3498174E+01 | 0.3330071E-01 | 0.2252906E+00 | -0.2703048E+00 | -0.4501423E-01 |
| 269 | 0.769021 | 1.878695 | 3.130519 | 0.1461437E+00 | 0.6259015E+00 | 0.1222792E+01 | 0.4464168E+01 | 0.1969849E-01 | 0.2207390E+00 | -0.2850026E+00 | -0.6426360E-01 |
| 270 | 2.291750 | 1.815801 | 0.798700 | 0.6468668E-01 | 0.2533340E+00 | 0.1805352E+00 | 0.2835379E+01 | 0.2626599E-01 | 0.7215141E-01 | -0.8096933E-01 | -0.8817916E-02 |
| 271 | 2.305577 | 1.796468 | 2.264210 | 0.1288087E+00 | 0.5383136E+00 | 0.9163847E+00 | 0.4205522E+01 | 0.7907707E-02 | 0.1840477E+00 | -0.2335169E+00 | -0.4946927E-01 |
| 272 | 2.681125 | 2.965721 | 1.632356 | 0.5940583E-01 | 0.2486075E+00 | 0.1641179E+00 | 0.2506960E+01 | 0.8407186E-02 | 0.6740329E-01 | -0.7265471E-01 | -0.5251416E-02 |
| 273 | 3.315030 | -0.938756 | -1.594187 | 0.5911630E-01 | 0.2504238E+00 | 0.1672879E+00 | 0.2468594E+01 | 0.8421949E-02 | 0.6749540E-01 | -0.7238486E-01 | -0.4889459E-02 |
| 274 | 3.315030 | -0.938756 | 1.594187 | 0.5911630E-01 | 0.2504238E+00 | 0.1672879E+00 | 0.2468594E+01 | 0.8421949E-02 | 0.6749540E-01 | -0.7238486E-01 | -0.4889459E-02 |
| 275 | -2.270116 | -4.437054 | -0.712018 | 0.1795651E+00 | 0.7254351E+00 | 0.1796693E+01 | 0.5428974E+01 | 0.2515395E-01 | 0.2850045E+00 | -0.3886503E+00 | -0.1036458E+00 |
| 276 | -2.270116 | -4.437054 | 0.712018 | 0.1795651E+00 | 0.7254351E+00 | 0.1796693E+01 | 0.5428974E+01 | 0.2515395E-01 | 0.2850045E+00 | -0.3886503E+00 | -0.1036458E+00 |
| 277 | 2.681125 | 2.965721 | -1.632356 | 0.5940583E-01 | 0.2486075E+00 | 0.1641179E+00 | 0.2506960E+01 | 0.8407186E-02 | 0.6740329E-01 | -0.7265471E-01 | -0.5251416E-02 |
| 278 | 0.623596 | -4.428053 | -2.294879 | 0.1674172E+00 | 0.6802119E+00 | 0.1534742E+01 | 0.5151917E+01 | 0.2446140E-01 | 0.2593851E+00 | -0.3487173E+00 | -0.8933215E-01 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 96 | -1.716297 | -2.817028 | 0.000000 | 0.5082357E-02 | 0.2014532E-01 | 0.1431575E-03 | 0.5139026E+00 | -0.3103290E+00 | 0.3788918E-02 | -0.2541505E-02 | 0.1247413E-02 |
| 114 | -1.074567 | 3.612240 | 1.592700 | 0.4945274E-02 | 0.2088184E-01 | 0.2149711E-03 | 0.4736908E+00 | -0.5109151E+00 | 0.3892454E-02 | -0.2564448E-02 | 0.1328006E-02 |
| 117 | -1.074567 | 3.612240 | -1.592700 | 0.4945274E-02 | 0.2088184E-01 | 0.2149711E-03 | 0.4736908E+00 | -0.5109151E+00 | 0.3892454E-02 | -0.2564448E-02 | 0.1328006E-02 |
| 132 | -1.117782 | -0.010786 | -1.972146 | 0.3750644E-02 | 0.1599303E-01 | 0.1085932E-03 | 0.3901146E+00 | -0.2276058E+00 | 0.2925468E-02 | -0.1852679E-02 | 0.1072789E-02 |
| 133 | 1.050162 | -2.797528 | 1.513904 | 0.5254142E-02 | 0.2058250E-01 | 0.1610841E-03 | 0.5316406E+00 | -0.4179098E+00 | 0.3886353E-02 | -0.2627082E-02 | 0.1259271E-02 |
| 134 | 1.050162 | -2.797528 | -1.513904 | 0.5254142E-02 | 0.2058250E-01 | 0.1610841E-03 | 0.5316406E+00 | -0.4179098E+00 | 0.3886353E-02 | -0.2627082E-02 | 0.1259271E-02 |
| 135 | -1.117782 | -0.010786 | 1.972146 | 0.3750644E-02 | 0.1599303E-01 | 0.1085932E-03 | 0.3901146E+00 | -0.2276058E+00 | 0.2925468E-02 | -0.1852679E-02 | 0.1072789E-02 |
| 149 | 1.971965 | -3.707484 | -0.000000 | 0.4256544E-02 | 0.1794919E-01 | 0.1332078E-03 | 0.4292037E+00 | -0.2919497E+00 | 0.3312526E-02 | -0.2137754E-02 | 0.1174772E-02 |
| 161 | -1.850693 | 2.734885 | 0.000000 | 0.5134906E-02 | 0.2040124E-01 | 0.1521127E-03 | 0.5162310E+00 | -0.4191758E+00 | 0.3839030E-02 | -0.2577749E-02 | 0.1261280E-02 |
| 167 | 0.854797 | 2.829585 | -1.543248 | 0.5184891E-02 | 0.2054478E-01 | 0.1471627E-03 | 0.5209681E+00 | -0.2256207E+00 | 0.3870095E-02 | -0.2603996E-02 | 0.1266099E-02 |
| 168 | 0.854797 | 2.829585 | 1.543248 | 0.5184891E-02 | 0.2054478E-01 | 0.1471627E-03 | 0.5209681E+00 | -0.2256207E+00 | 0.3870095E-02 | -0.2603996E-02 | 0.1266099E-02 |
| 178 | 2.275764 | 0.018964 | -0.000000 | 0.3198079E-02 | 0.1317281E-01 | 0.8225754E-04 | 0.3631478E+00 | -0.1463614E+00 | 0.2394787E-02 | -0.1496373E-02 | 0.8984140E-03 |
| 201 | -0.904331 | -3.519502 | -1.689234 | 0.5123887E-02 | 0.2133532E-01 | 0.2465853E-03 | 0.4918656E+00 | -0.5650676E+00 | 0.3993142E-02 | -0.2652453E-02 | 0.1340689E-02 |
| 217 | -0.904331 | -3.519502 | 1.689234 | 0.5123887E-02 | 0.2133532E-01 | 0.2465853E-03 | 0.4918656E+00 | -0.5650676E+00 | 0.3993142E-02 | -0.2652453E-02 | 0.1340689E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 237 | 1 | 31 | 1.742663 | 1.742699 | 23 |
| 2 | 142 | 2 | 31 | 1.892630 | 1.893179 | 26 |
| 3 | 159 | 2 | 33 | 1.983865 | 1.984377 | 25 |
| 4 | 269 | 3 | 31 | 1.896936 | 1.897406 | 26 |
| 5 | 271 | 3 | 32 | 1.947328 | 1.947923 | 25 |
| 6 | 202 | 3 | 42 | 3.258876 | 3.259512 | 35 |
| 7 | 272 | 4 | 32 | 2.261586 | 2.262004 | 27 |
| 8 | 205 | 4 | 33 | 1.794687 | 1.795076 | 23 |
| 9 | 258 | 5 | 32 | 1.746834 | 1.746908 | 23 |
| 10 | 166 | 6 | 33 | 1.741808 | 1.741839 | 28 |
| 11 | 185 | 7 | 8 | 2.288176 | 2.288803 | 31 |
| 12 | 241 | 7 | 9 | 1.924016 | 1.924492 | 23 |
| 13 | 182 | 7 | 10 | 1.851603 | 1.852054 | 25 |
| 14 | 244 | 7 | 11 | 1.741527 | 1.741559 | 22 |
| 15 | 215 | 7 | 12 | 1.944632 | 1.945261 | 24 |
| 16 | 93 | 7 | 78 | 2.079980 | 2.080215 | 25 |
| 17 | 250 | 8 | 13 | 2.240461 | 2.240837 | 25 |
| 18 | 246 | 8 | 14 | 1.647437 | 1.647481 | 21 |
| 19 | 171 | 8 | 49 | 3.318867 | 3.318977 | 35 |
| 20 | 242 | 9 | 15 | 1.924016 | 1.924492 | 23 |
| 21 | 90 | 9 | 60 | 3.159056 | 3.159122 | 33 |
| 22 | 227 | 10 | 16 | 2.061427 | 2.062004 | 26 |
| 23 | 243 | 12 | 13 | 1.951090 | 1.951756 | 23 |
| 24 | 238 | 13 | 17 | 1.742663 | 1.742699 | 22 |
| 25 | 267 | 13 | 18 | 1.896936 | 1.897404 | 23 |
| 26 | 138 | 13 | 19 | 1.892630 | 1.893181 | 26 |
| 27 | 218 | 13 | 81 | 2.077917 | 2.078116 | 25 |
| 28 | 247 | 14 | 20 | 1.647437 | 1.647483 | 21 |
| 29 | 268 | 14 | 21 | 1.654692 | 1.654763 | 21 |
| 30 | 140 | 14 | 22 | 1.689679 | 1.689685 | 21 |
| 31 | 186 | 15 | 20 | 2.288176 | 2.288802 | 29 |
| 32 | 184 | 15 | 23 | 1.851603 | 1.852051 | 24 |
| 33 | 216 | 15 | 24 | 1.944632 | 1.945259 | 25 |
| 34 | 245 | 15 | 25 | 1.741527 | 1.741561 | 22 |
| 35 | 91 | 15 | 63 | 2.079980 | 2.080213 | 25 |
| 36 | 118 | 16 | 22 | 2.378389 | 2.379275 | 27 |
| 37 | 228 | 16 | 23 | 2.061427 | 2.062002 | 27 |
| 38 | 211 | 16 | 26 | 1.738171 | 1.738215 | 22 |
| 39 | 230 | 16 | 27 | 1.848490 | 1.848966 | 22 |
| 40 | 229 | 16 | 28 | 1.848490 | 1.848967 | 23 |
| 41 | 252 | 18 | 29 | 1.947328 | 1.947923 | 24 |
| 42 | 173 | 18 | 74 | 3.258876 | 3.259523 | 37 |
| 43 | 158 | 19 | 30 | 1.983865 | 1.984376 | 24 |
| 44 | 251 | 20 | 31 | 2.240461 | 2.240837 | 25 |
| 45 | 172 | 20 | 47 | 3.318867 | 3.318977 | 35 |
| 46 | 253 | 21 | 29 | 2.251019 | 2.252131 | 27 |
| 47 | 270 | 21 | 32 | 2.251019 | 2.252134 | 27 |
| 48 | 174 | 21 | 46 | 3.441789 | 3.441990 | 37 |
| 49 | 144 | 22 | 30 | 2.326363 | 2.326922 | 27 |
| 50 | 145 | 22 | 33 | 2.326363 | 2.326923 | 27 |
| 51 | 192 | 24 | 31 | 1.951090 | 1.951758 | 27 |
| 52 | 162 | 27 | 33 | 2.128636 | 2.129350 | 25 |
| 53 | 160 | 28 | 30 | 2.128636 | 2.129351 | 25 |
| 54 | 277 | 29 | 34 | 2.261586 | 2.262005 | 27 |
| 55 | 255 | 29 | 35 | 1.746834 | 1.746908 | 24 |
| 56 | 256 | 29 | 36 | 1.944972 | 1.945642 | 26 |
| 57 | 239 | 29 | 75 | 1.775039 | 1.775258 | 22 |
| 58 | 204 | 30 | 34 | 1.794687 | 1.795079 | 26 |
| 59 | 163 | 30 | 37 | 1.952552 | 1.953181 | 25 |
| 60 | 165 | 30 | 38 | 1.741808 | 1.741840 | 26 |
| 61 | 219 | 31 | 44 | 2.077917 | 2.078115 | 26 |
| 62 | 257 | 32 | 36 | 1.944972 | 1.945640 | 24 |
| 63 | 240 | 32 | 59 | 1.775039 | 1.775259 | 22 |
| 64 | 164 | 33 | 37 | 1.952552 | 1.953179 | 25 |
| 65 | 150 | 39 | 41 | 2.143543 | 2.144021 | 25 |
| 66 | 170 | 39 | 42 | 1.932737 | 1.933413 | 29 |
| 67 | 111 | 39 | 43 | 1.949134 | 1.949785 | 24 |
| 68 | 196 | 39 | 44 | 1.833932 | 1.834238 | 25 |
| 69 | 236 | 39 | 45 | 1.746332 | 1.746414 | 23 |
| 70 | 130 | 39 | 47 | 2.226427 | 2.227529 | 26 |
| 71 | 153 | 40 | 46 | 1.655409 | 1.655448 | 21 |
| 72 | 129 | 40 | 47 | 1.650049 | 1.650129 | 21 |
| 73 | 235 | 40 | 48 | 1.679589 | 1.679609 | 21 |
| 74 | 128 | 40 | 49 | 1.650049 | 1.650129 | 21 |
| 75 | 249 | 41 | 50 | 1.848261 | 1.848892 | 22 |
| 76 | 209 | 42 | 51 | 1.907342 | 1.907747 | 23 |
| 77 | 234 | 43 | 52 | 1.945053 | 1.945728 | 25 |
| 78 | 191 | 44 | 63 | 3.064506 | 3.074242 | 33 |
| 79 | 137 | 46 | 51 | 2.267587 | 2.268185 | 27 |
| 80 | 194 | 46 | 66 | 2.267587 | 2.268185 | 29 |
| 81 | 113 | 47 | 52 | 2.267300 | 2.268306 | 27 |
| 82 | 225 | 48 | 50 | 2.327413 | 2.328155 | 27 |
| 83 | 220 | 48 | 64 | 2.327413 | 2.328154 | 27 |
| 84 | 187 | 48 | 65 | 2.357351 | 2.357809 | 28 |
| 85 | 112 | 49 | 67 | 2.267300 | 2.268307 | 27 |
| 86 | 127 | 49 | 80 | 2.226427 | 2.227529 | 26 |
| 87 | 226 | 50 | 53 | 1.747769 | 1.747820 | 23 |
| 88 | 124 | 50 | 54 | 2.200067 | 2.200623 | 26 |
| 89 | 224 | 50 | 55 | 1.974112 | 1.974948 | 25 |
| 90 | 262 | 50 | 56 | 1.851175 | 1.851478 | 23 |
| 91 | 207 | 51 | 54 | 1.797067 | 1.797501 | 22 |
| 92 | 266 | 51 | 57 | 1.747518 | 1.747582 | 23 |
| 93 | 265 | 51 | 58 | 1.948157 | 1.948852 | 23 |
| 94 | 274 | 51 | 59 | 2.257664 | 2.257811 | 26 |
| 95 | 88 | 52 | 60 | 1.926246 | 1.926803 | 26 |
| 96 | 214 | 52 | 61 | 2.140610 | 2.141172 | 25 |
| 97 | 87 | 52 | 62 | 1.745535 | 1.745601 | 25 |
| 98 | 260 | 52 | 63 | 1.821468 | 1.821723 | 23 |
| 99 | 223 | 55 | 64 | 1.974112 | 1.974948 | 25 |
| 100 | 232 | 56 | 65 | 2.114245 | 2.114973 | 25 |
| 101 | 264 | 58 | 66 | 1.948157 | 1.948853 | 23 |
| 102 | 85 | 60 | 67 | 1.926246 | 1.926803 | 28 |
| 103 | 276 | 61 | 65 | 1.821750 | 1.822177 | 23 |
| 104 | 221 | 64 | 68 | 1.747769 | 1.747823 | 23 |
| 105 | 123 | 64 | 69 | 2.200067 | 2.200624 | 26 |
| 106 | 278 | 64 | 70 | 1.848261 | 1.848893 | 22 |
| 107 | 261 | 64 | 71 | 1.851175 | 1.851479 | 23 |
| 108 | 231 | 65 | 71 | 2.114245 | 2.114973 | 25 |
| 109 | 275 | 65 | 72 | 1.821750 | 1.822177 | 23 |
| 110 | 98 | 65 | 73 | 1.749778 | 1.749810 | 22 |
| 111 | 206 | 66 | 69 | 1.797067 | 1.797502 | 22 |
| 112 | 208 | 66 | 74 | 1.907342 | 1.907748 | 23 |
| 113 | 273 | 66 | 75 | 2.257664 | 2.257811 | 26 |
| 114 | 263 | 66 | 76 | 1.747518 | 1.747582 | 23 |
| 115 | 212 | 67 | 72 | 2.140610 | 2.141173 | 25 |
| 116 | 86 | 67 | 77 | 1.745535 | 1.745599 | 24 |
| 117 | 259 | 67 | 78 | 1.821468 | 1.821723 | 22 |
| 118 | 233 | 67 | 79 | 1.945053 | 1.945730 | 24 |
| 119 | 148 | 70 | 80 | 2.143543 | 2.144023 | 25 |
| 120 | 157 | 74 | 80 | 1.932737 | 1.933414 | 25 |
| 121 | 190 | 78 | 81 | 3.064506 | 3.074242 | 33 |
| 122 | 108 | 79 | 80 | 1.949134 | 1.949789 | 24 |
| 123 | 195 | 80 | 81 | 1.833932 | 1.834238 | 24 |
| 124 | 156 | 80 | 82 | 1.746332 | 1.746414 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 128851.76 |
| System | 657.76 |
| Elapsed | 131157.76 |
Report data
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