GENERAL INFO
| Title: | /PMoW P01Mo01W11O40-1H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115230 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO40PW11 |
| 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: | -2 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.61 |
| System | 0.01 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.52 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -421.8247 | eV |
| Kinetic Energy | 405.8710 | eV |
| Coulomb (Steric+OrbInt) Energy | -54.0329 | eV |
| XC Energy | -386.6742 | eV |
| Solvation | -5.0992 | eV |
| Total Bonding Energy | -461.7601 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000068676 |
| Orthogonalized Fragments: | 0.00050207715283 |
| SCF: | 0.00034959903959 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.57901948 | 7.31060168 | -1.35991589 | 11.35314245 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 11.75687490 | -34.16905857 | 6.97353476 | 5.52580793 | -10.36448707 | -17.28268283 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.105994 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.643 | 41.856 | 226.851 | 318.350 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 131.761 | 133.538 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.859 | 226.820 | |
| G (kJ.mol-1 // kcal.mol-1) | -44389 // -10609.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.101463 | -2.557211 | 2.550321 |
| W | -0.081546 | -2.562121 | -2.544732 |
| W | 0.118309 | 2.533991 | -2.566893 |
| W | -0.085396 | 2.541876 | 2.557430 |
| W | 2.555875 | -2.549922 | 0.097814 |
| W | 2.544467 | 2.550646 | -0.098509 |
| W | -2.509254 | 2.491688 | 0.098041 |
| W | -2.551942 | -2.545212 | -0.097500 |
| W | -2.527510 | -0.126939 | -2.577151 |
| W | 2.551584 | -0.093360 | 2.548487 |
| W | 2.555959 | 0.087364 | -2.549333 |
| Mo | -2.552018 | 0.064363 | 2.580283 |
| O | 0.875720 | -0.875646 | 0.901203 |
| O | -0.900216 | -0.895725 | -0.913047 |
| O | 0.899874 | 0.898695 | -0.915582 |
| O | -0.918280 | 0.927872 | 0.854564 |
| O | -3.026728 | -1.172319 | 1.175654 |
| O | 3.020830 | -1.173801 | -1.172927 |
| O | -2.991634 | 1.165907 | -1.144779 |
| O | 3.012231 | 1.176447 | 1.173799 |
| O | 1.168514 | -1.172080 | -3.020587 |
| O | 1.170317 | 1.181826 | 3.032856 |
| O | -1.169088 | 1.164981 | -3.013275 |
| O | -1.183278 | -1.186018 | 3.046558 |
| O | -1.167499 | 2.986931 | -1.143445 |
| O | -1.177849 | -3.007229 | 1.178123 |
| O | 1.160343 | 3.017764 | 1.165926 |
| O | 1.177284 | -3.024281 | -1.171168 |
| O | 3.375499 | -1.489719 | 1.494629 |
| O | -3.379573 | -1.483639 | -1.496146 |
| O | 3.373973 | 1.494767 | -1.499419 |
| O | -3.361673 | 1.502360 | 1.471053 |
| O | 1.485198 | -1.485550 | 3.376789 |
| O | 1.497654 | 1.494455 | -3.399731 |
| O | -1.497305 | 1.497568 | 3.369051 |
| O | -1.495679 | -1.507632 | -3.401203 |
| O | -1.493034 | -3.374495 | -1.495193 |
| O | -1.506820 | 3.358022 | 1.468941 |
| O | 1.493548 | -3.376603 | 1.491050 |
| O | 1.486823 | 3.380656 | -1.500367 |
| O | -0.178141 | -3.760490 | 3.744596 |
| O | 0.205644 | -3.764599 | -3.737932 |
| O | -0.203861 | 3.746055 | -3.741128 |
| O | 0.176192 | 3.758957 | 3.741185 |
| O | 3.755775 | -3.746353 | -0.184052 |
| O | 3.739319 | 3.752324 | 0.187112 |
| O | -3.797708 | 3.787721 | -0.199926 |
| O | -3.752393 | -3.742209 | 0.184753 |
| O | -3.741592 | 0.195448 | -3.749010 |
| O | -3.761201 | -0.192152 | 3.757146 |
| O | 3.750307 | 0.191022 | 3.746068 |
| O | 3.756006 | -0.201161 | -3.744915 |
| P | -0.006375 | 0.008858 | -0.019353 |
| H | -4.141015 | 4.021900 | -1.089826 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 77 |
| 3,+1 | 37 |
| 3,+3 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.101463 | -2.557211 | 2.550321 | 0.4361414E+07 |
| 2 | -0.081546 | -2.562121 | -2.544732 | 0.4361414E+07 |
| 3 | 0.118309 | 2.533991 | -2.566893 | 0.4361414E+07 |
| 4 | -0.085396 | 2.541876 | 2.557430 | 0.4361414E+07 |
| 5 | 2.555875 | -2.549922 | 0.097814 | 0.4361414E+07 |
| 6 | 2.544467 | 2.550646 | -0.098509 | 0.4361414E+07 |
| 7 | -2.509254 | 2.491688 | 0.098041 | 0.4361413E+07 |
| 8 | -2.551942 | -2.545212 | -0.097500 | 0.4361414E+07 |
| 9 | -2.527510 | -0.126939 | -2.577151 | 0.4361414E+07 |
| 10 | 2.551584 | -0.093360 | 2.548487 | 0.4361414E+07 |
| 11 | 2.555959 | 0.087364 | -2.549333 | 0.4361414E+07 |
| 12 | -2.552018 | 0.064363 | 2.580283 | 0.1240648E+06 |
| 13 | 0.875720 | -0.875646 | 0.901203 | 0.3187850E+03 |
| 14 | -0.900216 | -0.895725 | -0.913047 | 0.3187790E+03 |
| 15 | 0.899874 | 0.898695 | -0.915582 | 0.3187785E+03 |
| 16 | -0.918280 | 0.927872 | 0.854564 | 0.3187790E+03 |
| 17 | -3.026728 | -1.172319 | 1.175654 | 0.3189531E+03 |
| 18 | 3.020830 | -1.173801 | -1.172927 | 0.3188744E+03 |
| 19 | -2.991634 | 1.165907 | -1.144779 | 0.3189325E+03 |
| 20 | 3.012231 | 1.176447 | 1.173799 | 0.3188753E+03 |
| 21 | 1.168514 | -1.172080 | -3.020587 | 0.3188764E+03 |
| 22 | 1.170317 | 1.181826 | 3.032856 | 0.3188782E+03 |
| 23 | -1.169088 | 1.164981 | -3.013275 | 0.3188738E+03 |
| 24 | -1.183278 | -1.186018 | 3.046558 | 0.3189585E+03 |
| 25 | -1.167499 | 2.986931 | -1.143445 | 0.3189230E+03 |
| 26 | -1.177849 | -3.007229 | 1.178123 | 0.3188802E+03 |
| 27 | 1.160343 | 3.017764 | 1.165926 | 0.3188770E+03 |
| 28 | 1.177284 | -3.024281 | -1.171168 | 0.3188748E+03 |
| 29 | 3.375499 | -1.489719 | 1.494629 | 0.3189744E+03 |
| 30 | -3.379573 | -1.483639 | -1.496146 | 0.3189793E+03 |
| 31 | 3.373973 | 1.494767 | -1.499419 | 0.3189767E+03 |
| 32 | -3.361673 | 1.502360 | 1.471053 | 0.3190702E+03 |
| 33 | 1.485198 | -1.485550 | 3.376789 | 0.3189756E+03 |
| 34 | 1.497654 | 1.494455 | -3.399731 | 0.3189809E+03 |
| 35 | -1.497305 | 1.497568 | 3.369051 | 0.3190441E+03 |
| 36 | -1.495679 | -1.507632 | -3.401203 | 0.3189817E+03 |
| 37 | -1.493034 | -3.374495 | -1.495193 | 0.3189765E+03 |
| 38 | -1.506820 | 3.358022 | 1.468941 | 0.3190136E+03 |
| 39 | 1.493548 | -3.376603 | 1.491050 | 0.3189747E+03 |
| 40 | 1.486823 | 3.380656 | -1.500367 | 0.3189799E+03 |
| 41 | -0.178141 | -3.760490 | 3.744596 | 0.3194342E+03 |
| 42 | 0.205644 | -3.764599 | -3.737932 | 0.3194342E+03 |
| 43 | -0.203861 | 3.746055 | -3.741128 | 0.3194401E+03 |
| 44 | 0.176192 | 3.758957 | 3.741185 | 0.3194411E+03 |
| 45 | 3.755775 | -3.746353 | -0.184052 | 0.3194356E+03 |
| 46 | 3.739319 | 3.752324 | 0.187112 | 0.3194319E+03 |
| 47 | -3.797708 | 3.787721 | -0.199926 | 0.3186912E+03 |
| 48 | -3.752393 | -3.742209 | 0.184753 | 0.3194321E+03 |
| 49 | -3.741592 | 0.195448 | -3.749010 | 0.3194417E+03 |
| 50 | -3.761201 | -0.192152 | 3.757146 | 0.3195915E+03 |
| 51 | 3.750307 | 0.191022 | 3.746068 | 0.3194338E+03 |
| 52 | 3.756006 | -0.201161 | -3.744915 | 0.3194333E+03 |
| 53 | -0.006375 | 0.008858 | -0.019353 | 0.2439501E+04 |
| 54 | -4.141015 | 4.021900 | -1.089826 | 0.4418136E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.690726 | -1.684545 | -0.497821 | 0.3913125E-01 | 0.1556546E+00 | 0.5560263E-01 | 0.1996751E+01 | 0.1161168E-01 | 0.3889258E-01 | -0.3887151E-01 | 0.2106883E-04 |
| 57 | -3.194590 | 3.176217 | -0.094094 | 0.1783153E+00 | 0.6894685E+00 | 0.1748420E+01 | 0.5646071E+01 | 0.1143553E+00 | 0.2771109E+00 | -0.3818548E+00 | -0.1047438E+00 |
| 58 | -1.678359 | -0.501172 | -1.707878 | 0.4111527E-01 | 0.1645639E+00 | 0.6315337E-01 | 0.2050929E+01 | 0.1306484E-01 | 0.4149017E-01 | -0.4183938E-01 | -0.3492084E-03 |
| 64 | -1.823948 | -0.596743 | 2.808044 | 0.1409021E+00 | 0.5943570E+00 | 0.1103627E+01 | 0.4423457E+01 | 0.1605931E-01 | 0.2086059E+00 | -0.2686225E+00 | -0.6001661E-01 |
| 65 | -1.800147 | 0.561326 | -2.792439 | 0.1449281E+00 | 0.6136768E+00 | 0.1195763E+01 | 0.4490154E+01 | 0.9887277E-02 | 0.2170921E+00 | -0.2807650E+00 | -0.6367289E-01 |
| 66 | -1.704758 | 0.492579 | 1.686784 | 0.3279604E-01 | 0.1353509E+00 | 0.3942307E-01 | 0.1710755E+01 | 0.1528930E-01 | 0.3220648E-01 | -0.3057525E-01 | 0.1631231E-02 |
| 68 | -2.757652 | 0.557785 | -1.814591 | 0.1250307E+00 | 0.5224867E+00 | 0.8617838E+00 | 0.4123179E+01 | 0.1399971E-01 | 0.1768439E+00 | -0.2230661E+00 | -0.4622220E-01 |
| 70 | -1.982780 | 0.820902 | 2.974452 | 0.1327217E+00 | 0.5277935E+00 | 0.9154539E+00 | 0.4508710E+01 | 0.3852123E-01 | 0.1871184E+00 | -0.2422884E+00 | -0.5517002E-01 |
| 78 | 0.577415 | 2.779152 | 1.811800 | 0.1441016E+00 | 0.6089452E+00 | 0.1176960E+01 | 0.4482116E+01 | 0.8265398E-02 | 0.2152143E+00 | -0.2781924E+00 | -0.6297803E-01 |
| 79 | -1.786234 | 2.737237 | -0.564773 | 0.1574826E+00 | 0.6653263E+00 | 0.1419320E+01 | 0.4756630E+01 | 0.1635273E-01 | 0.2427507E+00 | -0.3191698E+00 | -0.7641911E-01 |
| 83 | -0.376167 | 0.382451 | 0.331168 | 0.2003314E+00 | 0.7015353E+00 | 0.2247165E+01 | 0.6737190E+01 | 0.1345720E-01 | 0.3138549E+00 | -0.4523260E+00 | -0.1384711E+00 |
| 90 | -0.494853 | 1.700246 | 1.670843 | 0.3781591E-01 | 0.1487028E+00 | 0.5062741E-01 | 0.1974323E+01 | 0.1272536E-01 | 0.3701661E-01 | -0.3685752E-01 | 0.1590918E-03 |
| 91 | 0.499332 | 1.680753 | -1.704263 | 0.4106642E-01 | 0.1643278E+00 | 0.6291517E-01 | 0.2049809E+01 | 0.1150469E-01 | 0.4142301E-01 | -0.4176405E-01 | -0.3410435E-03 |
| 93 | 0.584140 | 1.812556 | 2.794376 | 0.1500258E+00 | 0.6332876E+00 | 0.1286002E+01 | 0.4609161E+01 | 0.1010326E-01 | 0.2271698E+00 | -0.2960177E+00 | -0.6884789E-01 |
| 97 | 1.817739 | -2.786178 | -0.577270 | 0.1418462E+00 | 0.6007267E+00 | 0.1142547E+01 | 0.4425537E+01 | 0.8988654E-02 | 0.2108935E+00 | -0.2716054E+00 | -0.6071187E-01 |
| 98 | 1.978433 | -2.970738 | 0.838392 | 0.1439193E+00 | 0.5768050E+00 | 0.1117289E+01 | 0.4721888E+01 | 0.2627157E-01 | 0.2096179E+00 | -0.2750345E+00 | -0.6541662E-01 |
| 101 | 0.588934 | -2.792077 | -1.808793 | 0.1467603E+00 | 0.6204252E+00 | 0.1228216E+01 | 0.4535287E+01 | 0.8960918E-02 | 0.2206461E+00 | -0.2861860E+00 | -0.6553983E-01 |
| 102 | 3.206483 | -0.068634 | -3.197466 | 0.2569472E+00 | 0.9210998E+00 | 0.3531377E+01 | 0.7769260E+01 | 0.1238878E-02 | 0.4516943E+00 | -0.6731137E+00 | -0.2214194E+00 |
| 104 | 3.201450 | 0.060439 | 3.197722 | 0.2571019E+00 | 0.9200589E+00 | 0.3531615E+01 | 0.7785858E+01 | 0.1225077E-02 | 0.4518201E+00 | -0.6736255E+00 | -0.2218054E+00 |
| 105 | 2.787331 | -0.584057 | -1.812062 | 0.1452105E+00 | 0.6137409E+00 | 0.1200024E+01 | 0.4504272E+01 | 0.8761638E-02 | 0.2174758E+00 | -0.2815164E+00 | -0.6404059E-01 |
| 106 | 1.677950 | -0.476044 | 1.688800 | 0.3869561E-01 | 0.1537118E+00 | 0.5420752E-01 | 0.1984612E+01 | 0.1138241E-01 | 0.3832939E-01 | -0.3823083E-01 | 0.9855443E-04 |
| 107 | 2.971947 | 0.835813 | -1.978740 | 0.1443203E+00 | 0.5754495E+00 | 0.1117448E+01 | 0.4755015E+01 | 0.2982256E-01 | 0.2099195E+00 | -0.2759767E+00 | -0.6605716E-01 |
| 108 | 2.780338 | 0.582524 | 1.812155 | 0.1439972E+00 | 0.6088257E+00 | 0.1177273E+01 | 0.4477583E+01 | 0.8256081E-02 | 0.2150571E+00 | -0.2779078E+00 | -0.6285068E-01 |
| 110 | -2.962444 | -0.847615 | -1.988703 | 0.1459277E+00 | 0.5827917E+00 | 0.1146221E+01 | 0.4782586E+01 | 0.3117613E-01 | 0.2132674E+00 | -0.2808369E+00 | -0.6756950E-01 |
| 112 | -2.784420 | -0.587927 | 1.833446 | 0.1344886E+00 | 0.5670849E+00 | 0.9950851E+00 | 0.4289840E+01 | 0.1138443E-01 | 0.1958768E+00 | -0.2499824E+00 | -0.5410557E-01 |
| 114 | -3.185545 | 0.047381 | -3.212284 | 0.2571764E+00 | 0.9253999E+00 | 0.3549189E+01 | 0.7744660E+01 | 0.2709628E-02 | 0.4528545E+00 | -0.6743589E+00 | -0.2215045E+00 |
| 116 | -2.747794 | 1.776864 | -0.566610 | 0.1629015E+00 | 0.6897947E+00 | 0.1532344E+01 | 0.4854020E+01 | 0.1645018E-01 | 0.2544773E+00 | -0.3365060E+00 | -0.8202867E-01 |
| 117 | -1.815887 | -2.775284 | 0.580679 | 0.1425974E+00 | 0.6033273E+00 | 0.1154398E+01 | 0.4445423E+01 | 0.9977607E-02 | 0.2123064E+00 | -0.2737810E+00 | -0.6147460E-01 |
| 123 | -0.368531 | -0.356791 | -0.381617 | 0.2034884E+00 | 0.7376779E+00 | 0.2399752E+01 | 0.6576262E+01 | 0.1178050E-02 | 0.3250781E+00 | -0.4657368E+00 | -0.1406586E+00 |
| 127 | 0.350577 | -0.348991 | 0.354404 | 0.2047331E+00 | 0.7468929E+00 | 0.2441578E+01 | 0.6561475E+01 | 0.2203680E-02 | 0.3286788E+00 | -0.4706343E+00 | -0.1419555E+00 |
| 128 | 0.360132 | 0.369213 | -0.382584 | 0.2034087E+00 | 0.7378367E+00 | 0.2398857E+01 | 0.6570555E+01 | 0.5315810E-03 | 0.3249726E+00 | -0.4654861E+00 | -0.1405135E+00 |
| 130 | 1.803373 | 2.782930 | 0.574235 | 0.1423137E+00 | 0.6005887E+00 | 0.1145656E+01 | 0.4450893E+01 | 0.9175893E-02 | 0.2114796E+00 | -0.2728120E+00 | -0.6133243E-01 |
| 131 | 1.969931 | 2.972952 | -0.843517 | 0.1423416E+00 | 0.5681356E+00 | 0.1086680E+01 | 0.4706673E+01 | 0.2666118E-01 | 0.2061071E+00 | -0.2701803E+00 | -0.6407322E-01 |
| 132 | 1.686205 | 1.689295 | -0.499507 | 0.3937830E-01 | 0.1567582E+00 | 0.5649312E-01 | 0.2003601E+01 | 0.1117054E-01 | 0.3921306E-01 | -0.3923658E-01 | -0.2352002E-04 |
| 135 | 2.777314 | 1.814584 | 0.578232 | 0.1428989E+00 | 0.6040680E+00 | 0.1158402E+01 | 0.4455627E+01 | 0.9774340E-02 | 0.2128239E+00 | -0.2746308E+00 | -0.6180690E-01 |
| 136 | 2.966695 | 1.976705 | -0.842926 | 0.1430777E+00 | 0.5703637E+00 | 0.1096754E+01 | 0.4728765E+01 | 0.2789836E-01 | 0.2074404E+00 | -0.2722899E+00 | -0.6484951E-01 |
| 138 | -3.199884 | -0.072540 | 3.210704 | 0.2467120E+00 | 0.8608389E+00 | 0.3183156E+01 | 0.7768581E+01 | 0.1284861E-02 | 0.4221188E+00 | -0.6290280E+00 | -0.2069091E+00 |
| 139 | -2.960620 | 0.820568 | 1.986761 | 0.1193646E+00 | 0.4763994E+00 | 0.7308079E+00 | 0.4185697E+01 | 0.4458219E-01 | 0.1624859E+00 | -0.2058719E+00 | -0.4338604E-01 |
| 140 | -1.960083 | 2.933287 | 0.829345 | 0.1565873E+00 | 0.6199430E+00 | 0.1318259E+01 | 0.5056567E+01 | 0.2384484E-01 | 0.2339398E+00 | -0.3128939E+00 | -0.7895406E-01 |
| 141 | -1.682783 | 1.679965 | 0.466244 | 0.5062238E-01 | 0.2041062E+00 | 0.1022402E+00 | 0.2338808E+01 | 0.7662996E-02 | 0.5390792E-01 | -0.5678929E-01 | -0.2881367E-02 |
| 142 | -0.055864 | 3.190931 | -3.203331 | 0.2570794E+00 | 0.9247566E+00 | 0.3545256E+01 | 0.7745173E+01 | 0.2032889E-02 | 0.4525594E+00 | -0.6739297E+00 | -0.2213703E+00 |
| 143 | 0.056115 | 3.201746 | 3.199225 | 0.2572761E+00 | 0.9204658E+00 | 0.3539993E+01 | 0.7791206E+01 | 0.2071467E-02 | 0.4522251E+00 | -0.6743337E+00 | -0.2221086E+00 |
| 144 | 0.583427 | -1.817411 | -2.781905 | 0.1434691E+00 | 0.6053658E+00 | 0.1164586E+01 | 0.4475680E+01 | 0.8403967E-02 | 0.2137870E+00 | -0.2762325E+00 | -0.6244550E-01 |
| 146 | 0.480157 | -1.680552 | 1.689953 | 0.3843966E-01 | 0.1527041E+00 | 0.5334625E-01 | 0.1975734E+01 | 0.1275503E-01 | 0.3802162E-01 | -0.3786723E-01 | 0.1543947E-03 |
| 147 | 0.836909 | -1.974639 | 2.971177 | 0.1447508E+00 | 0.5783888E+00 | 0.1127168E+01 | 0.4754394E+01 | 0.2885450E-01 | 0.2109768E+00 | -0.2773564E+00 | -0.6637960E-01 |
| 149 | 1.680829 | -1.677808 | 0.492717 | 0.3651553E-01 | 0.1430639E+00 | 0.4623939E-01 | 0.1935883E+01 | 0.1069512E-01 | 0.3538378E-01 | -0.3500158E-01 | 0.3822024E-03 |
| 151 | 2.971142 | -0.835920 | 1.975709 | 0.1452509E+00 | 0.5814139E+00 | 0.1138969E+01 | 0.4756920E+01 | 0.2821890E-01 | 0.2121415E+00 | -0.2789294E+00 | -0.6678799E-01 |
| 152 | 2.787057 | -1.813036 | -0.578431 | 0.1429056E+00 | 0.6052571E+00 | 0.1160694E+01 | 0.4447219E+01 | 0.8997662E-02 | 0.2130308E+00 | -0.2747474E+00 | -0.6171654E-01 |
| 153 | -3.202736 | -3.194113 | 0.055150 | 0.2567957E+00 | 0.9193613E+00 | 0.3524286E+01 | 0.7776304E+01 | 0.1152480E-02 | 0.4511116E+00 | -0.6723829E+00 | -0.2212713E+00 |
| 154 | -1.965854 | -0.862712 | -2.998176 | 0.1543621E+00 | 0.6122410E+00 | 0.1289121E+01 | 0.4999487E+01 | 0.3826014E-01 | 0.2295773E+00 | -0.3060943E+00 | -0.7651703E-01 |
| 155 | -0.839034 | 2.959887 | 1.970948 | 0.1331617E+00 | 0.5352802E+00 | 0.9477052E+00 | 0.4470240E+01 | 0.3754132E-01 | 0.1889146E+00 | -0.2440093E+00 | -0.5509460E-01 |
| 156 | -0.566730 | 1.801134 | -2.787936 | 0.1424442E+00 | 0.6030880E+00 | 0.1152551E+01 | 0.4439225E+01 | 0.9971268E-02 | 0.2120665E+00 | -0.2733609E+00 | -0.6129446E-01 |
| 157 | -0.836495 | 1.974538 | 2.970289 | 0.1453552E+00 | 0.5792550E+00 | 0.1135060E+01 | 0.4780363E+01 | 0.3012902E-01 | 0.2119195E+00 | -0.2790253E+00 | -0.6710579E-01 |
| 158 | 0.852877 | 1.968247 | -2.992235 | 0.1517050E+00 | 0.6017204E+00 | 0.1240997E+01 | 0.4941796E+01 | 0.3584191E-01 | 0.2241859E+00 | -0.2979416E+00 | -0.7375577E-01 |
| 160 | 1.981312 | 0.834323 | -2.981985 | 0.1376684E+00 | 0.5502247E+00 | 0.1010962E+01 | 0.4596887E+01 | 0.2433543E-01 | 0.1970925E+00 | -0.2566288E+00 | -0.5953629E-01 |
| 161 | 3.206523 | -3.198679 | -0.054691 | 0.2574070E+00 | 0.9175460E+00 | 0.3530661E+01 | 0.7822625E+01 | 0.8262405E-03 | 0.4519918E+00 | -0.6745970E+00 | -0.2226053E+00 |
| 162 | -2.943677 | 1.949587 | 0.831813 | 0.1616105E+00 | 0.6366730E+00 | 0.1405657E+01 | 0.5189743E+01 | 0.3030964E-01 | 0.2437859E+00 | -0.3284035E+00 | -0.8461764E-01 |
| 163 | -0.832275 | -2.974943 | -1.974419 | 0.1441332E+00 | 0.5751749E+00 | 0.1115137E+01 | 0.4747006E+01 | 0.2912056E-01 | 0.2096274E+00 | -0.2754611E+00 | -0.6583370E-01 |
| 164 | -0.579133 | -2.780534 | 1.815399 | 0.1432001E+00 | 0.6063325E+00 | 0.1164916E+01 | 0.4454591E+01 | 0.8427351E-02 | 0.2135955E+00 | -0.2756080E+00 | -0.6201243E-01 |
| 165 | -0.563673 | 2.757874 | -1.808217 | 0.1294524E+00 | 0.5408043E+00 | 0.9279395E+00 | 0.4221075E+01 | 0.1461070E-01 | 0.1852497E+00 | -0.2352983E+00 | -0.5004862E-01 |
| 166 | 1.812885 | -0.582475 | -2.783940 | 0.1423172E+00 | 0.6004697E+00 | 0.1144497E+01 | 0.4451959E+01 | 0.8569952E-02 | 0.2114644E+00 | -0.2728113E+00 | -0.6134697E-01 |
| 167 | 1.691679 | 0.485385 | -1.697127 | 0.3994159E-01 | 0.1592286E+00 | 0.5863417E-01 | 0.2019766E+01 | 0.1269082E-01 | 0.3993828E-01 | -0.4006942E-01 | -0.1311354E-03 |
| 168 | -2.787747 | -1.809466 | 0.579954 | 0.1426601E+00 | 0.5994067E+00 | 0.1146685E+01 | 0.4477778E+01 | 0.1132904E-01 | 0.2117349E+00 | -0.2736181E+00 | -0.6188320E-01 |
| 169 | -1.976350 | -2.967535 | -0.840239 | 0.1432940E+00 | 0.5719560E+00 | 0.1101661E+01 | 0.4727492E+01 | 0.2752353E-01 | 0.2079892E+00 | -0.2729894E+00 | -0.6500022E-01 |
| 170 | -0.831970 | -1.989661 | -2.980366 | 0.1356375E+00 | 0.5428728E+00 | 0.9800950E+00 | 0.4545151E+01 | 0.2186862E-01 | 0.1932887E+00 | -0.2508593E+00 | -0.5757055E-01 |
| 171 | -0.581477 | -1.823048 | 2.797618 | 0.1382725E+00 | 0.5824628E+00 | 0.1076549E+01 | 0.4374260E+01 | 0.1013535E-01 | 0.2032373E+00 | -0.2608589E+00 | -0.5762159E-01 |
| 172 | -0.483695 | -1.692803 | -1.693873 | 0.3925917E-01 | 0.1558749E+00 | 0.5598872E-01 | 0.2004805E+01 | 0.1445692E-01 | 0.3899994E-01 | -0.3903115E-01 | -0.3120725E-04 |
| 173 | 0.845642 | 2.966068 | -1.986309 | 0.1466918E+00 | 0.5859079E+00 | 0.1159704E+01 | 0.4798735E+01 | 0.3221919E-01 | 0.2148020E+00 | -0.2831271E+00 | -0.6832504E-01 |
| 174 | 3.192211 | 3.202089 | 0.055913 | 0.2568533E+00 | 0.9198495E+00 | 0.3525987E+01 | 0.7775081E+01 | 0.9515848E-03 | 0.4513043E+00 | -0.6726462E+00 | -0.2213419E+00 |
| 175 | 0.841837 | -2.974557 | 1.974601 | 0.1459602E+00 | 0.5846830E+00 | 0.1151537E+01 | 0.4768883E+01 | 0.2908402E-01 | 0.2136257E+00 | -0.2810807E+00 | -0.6745496E-01 |
| 176 | 1.971982 | -0.833161 | 2.970086 | 0.1433123E+00 | 0.5727455E+00 | 0.1103307E+01 | 0.4721976E+01 | 0.2719878E-01 | 0.2081447E+00 | -0.2731030E+00 | -0.6495832E-01 |
| 177 | -0.049786 | -3.209542 | 3.197766 | 0.2570253E+00 | 0.9196197E+00 | 0.3529675E+01 | 0.7785707E+01 | 0.1321130E-02 | 0.4515987E+00 | -0.6732925E+00 | -0.2216938E+00 |
| 178 | -2.972942 | -1.968605 | -0.840945 | 0.1427495E+00 | 0.5697219E+00 | 0.1093171E+01 | 0.4716006E+01 | 0.2756351E-01 | 0.2069042E+00 | -0.2713779E+00 | -0.6447368E-01 |
| 179 | 1.812480 | 0.584504 | 2.790032 | 0.1388280E+00 | 0.5875628E+00 | 0.1090682E+01 | 0.4365368E+01 | 0.7715442E-02 | 0.2047991E+00 | -0.2627075E+00 | -0.5790841E-01 |
| 180 | 2.972938 | -1.973703 | 0.840433 | 0.1445284E+00 | 0.5789942E+00 | 0.1126879E+01 | 0.4737267E+01 | 0.2746058E-01 | 0.2107844E+00 | -0.2768203E+00 | -0.6603590E-01 |
| 181 | 0.073765 | -3.214005 | -3.191632 | 0.2570798E+00 | 0.9204961E+00 | 0.3532329E+01 | 0.7781045E+01 | 0.1505646E-02 | 0.4518502E+00 | -0.6735764E+00 | -0.2217262E+00 |
| 182 | -4.063890 | 3.968352 | -0.896770 | 0.3265076E+00 | -0.1820309E+01 | 0.6377610E+01 | -0.5860802E+01 | 0.1793620E-02 | 0.1411347E+00 | -0.7373466E+00 | -0.5962119E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.698017 | -0.528765 | 0.537117 | 0.8378397E-02 | 0.3449797E-01 | 0.9582485E-03 | 0.6903794E+00 | -0.1455744E+01 | 0.6742024E-02 | -0.4859555E-02 | 0.1882469E-02 |
| 59 | -1.677425 | 0.512069 | -0.578836 | 0.9307141E-02 | 0.3990824E-01 | 0.1252286E-02 | 0.7110679E+00 | -0.1429183E+01 | 0.7833767E-02 | -0.5690475E-02 | 0.2143292E-02 |
| 60 | -1.346182 | 1.030143 | 2.079550 | 0.2353208E-01 | 0.9266811E-01 | 0.1144507E-01 | 0.1436977E+01 | -0.3688144E+01 | 0.2099310E-01 | -0.1881917E-01 | 0.2173927E-02 |
| 62 | 0.538773 | 1.692848 | 0.517631 | 0.8735637E-02 | 0.3625390E-01 | 0.1048152E-02 | 0.7042866E+00 | -0.1444973E+01 | 0.7106197E-02 | -0.5148920E-02 | 0.1957278E-02 |
| 67 | -0.593334 | -0.506968 | 1.690702 | 0.7938357E-02 | 0.3244637E-01 | 0.8371613E-03 | 0.6709108E+00 | -0.1441134E+01 | 0.6314754E-02 | -0.4517916E-02 | 0.1796838E-02 |
| 69 | -0.044413 | 0.032990 | 2.921188 | 0.4688079E-02 | 0.1917439E-01 | 0.4524347E-03 | 0.4719361E+00 | -0.6834605E+01 | 0.3572776E-02 | -0.2351956E-02 | 0.1220820E-02 |
| 71 | -1.742848 | 1.738245 | -1.756177 | 0.1274792E-01 | 0.6481327E-01 | 0.2809891E-02 | 0.7396306E+00 | -0.1256073E+01 | 0.1279962E-01 | -0.9395929E-02 | 0.3403694E-02 |
| 73 | -2.092855 | 0.937983 | 1.413747 | 0.2455438E-01 | 0.9809727E-01 | 0.1072530E-01 | 0.1457151E+01 | -0.2110012E+01 | 0.2230548E-01 | -0.2008665E-01 | 0.2218834E-02 |
| 75 | -0.999731 | 2.105392 | 1.348006 | 0.2671664E-01 | 0.1054501E+00 | 0.1381706E-01 | 0.1560279E+01 | -0.2688531E+01 | 0.2443051E-01 | -0.2249848E-01 | 0.1932025E-02 |
| 76 | -1.992293 | 1.976641 | 2.001052 | 0.1273813E-01 | 0.6173737E-01 | 0.2275412E-02 | 0.7754865E+00 | -0.1166742E+01 | 0.1228442E-01 | -0.9134489E-02 | 0.3149927E-02 |
| 80 | 0.128309 | 2.897963 | -0.125438 | 0.5166413E-02 | 0.2157042E-01 | 0.5293371E-03 | 0.4932531E+00 | -0.3010026E+01 | 0.4038390E-02 | -0.2684175E-02 | 0.1354215E-02 |
| 81 | -0.538464 | 0.540878 | -1.691428 | 0.8976027E-02 | 0.3752756E-01 | 0.1125084E-02 | 0.7118740E+00 | -0.1447066E+01 | 0.7367714E-02 | -0.5353538E-02 | 0.2014176E-02 |
| 82 | 0.513440 | 0.580793 | 1.679526 | 0.8301468E-02 | 0.3411757E-01 | 0.9172374E-03 | 0.6874270E+00 | -0.1431563E+01 | 0.6663484E-02 | -0.4797576E-02 | 0.1865908E-02 |
| 85 | 0.060461 | 0.055453 | -2.898360 | 0.5037637E-02 | 0.2054370E-01 | 0.5254517E-03 | 0.4965687E+00 | -0.1104445E+02 | 0.3849006E-02 | -0.2562088E-02 | 0.1286918E-02 |
| 87 | -0.506606 | 1.676861 | -0.581467 | 0.9401750E-02 | 0.4032635E-01 | 0.1278731E-02 | 0.7156578E+00 | -0.1429192E+01 | 0.7923554E-02 | -0.5765519E-02 | 0.2158035E-02 |
| 89 | -0.005101 | -2.896730 | -0.002170 | 0.4823158E-02 | 0.1969482E-01 | 0.4853585E-03 | 0.4817410E+00 | -0.1287703E+02 | 0.3677795E-02 | -0.2431885E-02 | 0.1245910E-02 |
| 94 | 1.750813 | 1.759122 | 1.761368 | 0.1244818E-01 | 0.6302964E-01 | 0.2643917E-02 | 0.7309899E+00 | -0.1244496E+01 | 0.1242469E-01 | -0.9091973E-02 | 0.3332719E-02 |
| 95 | 1.678037 | 0.554102 | 0.534276 | 0.8609347E-02 | 0.3579939E-01 | 0.1017350E-02 | 0.6961260E+00 | -0.1439756E+01 | 0.7004935E-02 | -0.5060023E-02 | 0.1944912E-02 |
| 96 | 1.758556 | -1.759554 | -1.758047 | 0.1244812E-01 | 0.6309118E-01 | 0.2648564E-02 | 0.7302716E+00 | -0.1242891E+01 | 0.1243493E-01 | -0.9097073E-02 | 0.3337861E-02 |
| 99 | 1.989576 | -1.989130 | 1.992406 | 0.1267030E-01 | 0.6011142E-01 | 0.2169272E-02 | 0.7894070E+00 | -0.1163419E+01 | 0.1199575E-01 | -0.8963649E-02 | 0.3032103E-02 |
| 109 | 0.539102 | -0.540474 | -1.694176 | 0.8799425E-02 | 0.3670856E-01 | 0.1071491E-02 | 0.7040492E+00 | -0.1441629E+01 | 0.7194952E-02 | -0.5212765E-02 | 0.1982187E-02 |
| 111 | -2.903066 | -0.096499 | -0.082204 | 0.5000189E-02 | 0.2076361E-01 | 0.5144140E-03 | 0.4852374E+00 | -0.4526419E+01 | 0.3880406E-02 | -0.2569908E-02 | 0.1310498E-02 |
| 113 | -1.982933 | -1.987512 | -1.994617 | 0.1264335E-01 | 0.5972833E-01 | 0.2097559E-02 | 0.7916555E+00 | -0.1150052E+01 | 0.1192490E-01 | -0.8917716E-02 | 0.3007183E-02 |
| 115 | -1.114963 | -1.252046 | -2.126777 | 0.2534144E-01 | 0.1009863E+00 | 0.1426674E-01 | 0.1491887E+01 | -0.5117436E+01 | 0.2310856E-01 | -0.2097054E-01 | 0.2138019E-02 |
| 119 | -1.187076 | -2.107493 | -1.179677 | 0.2566033E-01 | 0.1044804E+00 | 0.1580732E-01 | 0.1472365E+01 | -0.8383963E+01 | 0.2382312E-01 | -0.2152614E-01 | 0.2296980E-02 |
| 120 | -1.767146 | -1.750154 | 1.774702 | 0.1233208E-01 | 0.6249960E-01 | 0.2599384E-02 | 0.7257660E+00 | -0.1242722E+01 | 0.1230660E-01 | -0.8988307E-02 | 0.3318297E-02 |
| 121 | -0.553821 | -1.676260 | 0.534489 | 0.8582103E-02 | 0.3576220E-01 | 0.1015407E-02 | 0.6931786E+00 | -0.1440003E+01 | 0.6993266E-02 | -0.5045983E-02 | 0.1947284E-02 |
| 122 | 1.232963 | 1.131211 | -2.128190 | 0.2562606E-01 | 0.1028454E+00 | 0.1495622E-01 | 0.1492444E+01 | -0.5734709E+01 | 0.2353635E-01 | -0.2136136E-01 | 0.2174990E-02 |
| 124 | 0.548332 | -1.682272 | -0.542944 | 0.8480862E-02 | 0.3503942E-01 | 0.9795613E-03 | 0.6936220E+00 | -0.1445150E+01 | 0.6852576E-02 | -0.4945295E-02 | 0.1907281E-02 |
| 125 | 1.681926 | -0.548299 | -0.540964 | 0.8538539E-02 | 0.3535858E-01 | 0.9976867E-03 | 0.6951699E+00 | -0.1445426E+01 | 0.6917273E-02 | -0.4994900E-02 | 0.1922372E-02 |
| 126 | 1.166582 | -1.167754 | 2.108525 | 0.2526509E-01 | 0.1028911E+00 | 0.1525018E-01 | 0.1456923E+01 | -0.7925032E+01 | 0.2339454E-01 | -0.2106630E-01 | 0.2328240E-02 |
| 129 | 1.984348 | 1.982980 | -1.995979 | 0.1265958E-01 | 0.5986131E-01 | 0.2101013E-02 | 0.7915878E+00 | -0.1147098E+01 | 0.1195128E-01 | -0.8937233E-02 | 0.3014047E-02 |
| 133 | 2.109206 | 1.196971 | -1.173758 | 0.2583879E-01 | 0.1052734E+00 | 0.1603241E-01 | 0.1478251E+01 | -0.8176023E+01 | 0.2402976E-01 | -0.2174116E-01 | 0.2288598E-02 |
| 137 | -2.109871 | -1.223632 | -1.143137 | 0.2585534E-01 | 0.1046321E+00 | 0.1563735E-01 | 0.1488899E+01 | -0.6625605E+01 | 0.2392979E-01 | -0.2170156E-01 | 0.2228230E-02 |
| 145 | 1.208275 | -2.095274 | 1.141108 | 0.2451370E-01 | 0.9822518E-01 | 0.1372778E-01 | 0.1451237E+01 | -0.6442650E+01 | 0.2231036E-01 | -0.2006443E-01 | 0.2245931E-02 |
| 150 | 2.095315 | -1.207251 | 1.140518 | 0.2457548E-01 | 0.9845807E-01 | 0.1379490E-01 | 0.1453891E+01 | -0.6432002E+01 | 0.2237415E-01 | -0.2013378E-01 | 0.2240369E-02 |
| 159 | 1.222008 | 2.110398 | -1.149119 | 0.2581677E-01 | 0.1042818E+00 | 0.1551504E-01 | 0.1490188E+01 | -0.6476792E+01 | 0.2385528E-01 | -0.2164011E-01 | 0.2215169E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | -2.361637 | -0.032338 | -0.008222 | 0.4452665E-02 | 0.1869697E-01 | 0.1721893E-03 | 0.4441625E+00 | -0.2907194E+00 | 0.3462183E-02 | -0.2250122E-02 | 0.1212060E-02 |
| 63 | -1.114930 | -1.078456 | 1.124151 | 0.4812715E-02 | 0.1955278E-01 | 0.1397587E-03 | 0.4834908E+00 | -0.8897236E-01 | 0.3652696E-02 | -0.2417197E-02 | 0.1235499E-02 |
| 72 | -1.833031 | 1.811091 | 1.851585 | 0.1246023E-01 | 0.5862281E-01 | 0.1382437E-02 | 0.7872092E+00 | -0.6666350E+00 | 0.1169332E-01 | -0.8730936E-02 | 0.2962384E-02 |
| 74 | 0.040349 | 2.354602 | -0.030291 | 0.4602918E-02 | 0.1935169E-01 | 0.1833230E-03 | 0.4535408E+00 | -0.3150401E+00 | 0.3590981E-02 | -0.2344039E-02 | 0.1246941E-02 |
| 77 | -1.095756 | 1.090190 | -1.142668 | 0.5241572E-02 | 0.2212682E-01 | 0.1758928E-03 | 0.4925649E+00 | -0.1626703E+00 | 0.4141923E-02 | -0.2752143E-02 | 0.1389781E-02 |
| 84 | -0.053007 | 0.036244 | 2.357024 | 0.4122874E-02 | 0.1690805E-01 | 0.1356686E-03 | 0.4320359E+00 | -0.2427473E+00 | 0.3122378E-02 | -0.2017744E-02 | 0.1104634E-02 |
| 86 | 0.004281 | -0.003111 | -2.366681 | 0.4504274E-02 | 0.1863263E-01 | 0.1715573E-03 | 0.4543393E+00 | -0.2781220E+00 | 0.3458169E-02 | -0.2258180E-02 | 0.1199988E-02 |
| 88 | 1.109878 | -1.112214 | -1.103080 | 0.4970924E-02 | 0.2035914E-01 | 0.1502720E-03 | 0.4900596E+00 | -0.8688465E-02 | 0.3808906E-02 | -0.2528028E-02 | 0.1280879E-02 |
| 92 | 1.094756 | 1.107415 | 1.110268 | 0.4945108E-02 | 0.2019043E-01 | 0.1479683E-03 | 0.4898847E+00 | -0.8302138E-01 | 0.3777197E-02 | -0.2506785E-02 | 0.1270412E-02 |
| 100 | 1.816607 | -1.816191 | 1.817676 | 0.1231382E-01 | 0.5628281E-01 | 0.1224884E-02 | 0.8039436E+00 | -0.6596997E+00 | 0.1126581E-01 | -0.8460918E-02 | 0.2804893E-02 |
| 103 | 2.354729 | -0.000838 | -0.000133 | 0.4330272E-02 | 0.1788243E-01 | 0.1559124E-03 | 0.4433147E+00 | -0.2679475E+00 | 0.3310718E-02 | -0.2150831E-02 | 0.1159888E-02 |
| 118 | -1.836499 | -1.844036 | -1.851070 | 0.1243362E-01 | 0.5708189E-01 | 0.1315371E-02 | 0.8055844E+00 | -0.7222572E+00 | 0.1142966E-01 | -0.8588847E-02 | 0.2840813E-02 |
| 134 | 1.843784 | 1.840271 | -1.854424 | 0.1246132E-01 | 0.5730859E-01 | 0.1330898E-02 | 0.8053790E+00 | -0.7311318E+00 | 0.1147456E-01 | -0.8621977E-02 | 0.2852585E-02 |
| 148 | 0.000275 | -2.356809 | -0.000790 | 0.4298582E-02 | 0.1774147E-01 | 0.1540707E-03 | 0.4413999E+00 | -0.2614121E+00 | 0.3283207E-02 | -0.2131046E-02 | 0.1152161E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 146 | 1 | 13 | 2.479259 | 2.480268 | 29 |
| 2 | 171 | 1 | 24 | 1.943445 | 1.943886 | 25 |
| 3 | 164 | 1 | 26 | 1.929270 | 1.929643 | 23 |
| 4 | 147 | 1 | 33 | 1.935518 | 1.936208 | 26 |
| 5 | 175 | 1 | 39 | 1.931673 | 1.932302 | 23 |
| 6 | 177 | 1 | 41 | 1.718241 | 1.718246 | 21 |
| 7 | 172 | 2 | 14 | 2.471739 | 2.472706 | 29 |
| 8 | 144 | 2 | 21 | 1.929068 | 1.929486 | 25 |
| 9 | 101 | 2 | 28 | 1.919615 | 1.919981 | 23 |
| 10 | 170 | 2 | 36 | 1.960934 | 1.961634 | 26 |
| 11 | 163 | 2 | 37 | 1.937468 | 1.938132 | 23 |
| 12 | 181 | 2 | 42 | 1.718184 | 1.718185 | 21 |
| 13 | 91 | 3 | 15 | 2.451910 | 2.452970 | 29 |
| 14 | 156 | 3 | 23 | 1.931538 | 1.931920 | 23 |
| 15 | 165 | 3 | 25 | 1.970955 | 1.971338 | 23 |
| 16 | 158 | 3 | 34 | 1.917510 | 1.918118 | 23 |
| 17 | 173 | 3 | 40 | 1.930582 | 1.931232 | 23 |
| 18 | 142 | 3 | 43 | 1.718058 | 1.718064 | 22 |
| 19 | 90 | 4 | 16 | 2.489670 | 2.490649 | 29 |
| 20 | 93 | 4 | 22 | 1.911172 | 1.911587 | 26 |
| 21 | 78 | 4 | 27 | 1.927335 | 1.927704 | 23 |
| 22 | 157 | 4 | 35 | 1.934630 | 1.935268 | 23 |
| 23 | 155 | 4 | 38 | 1.967574 | 1.967982 | 23 |
| 24 | 143 | 4 | 44 | 1.717845 | 1.717848 | 21 |
| 25 | 149 | 5 | 13 | 2.504307 | 2.505245 | 29 |
| 26 | 152 | 5 | 18 | 1.929942 | 1.930361 | 25 |
| 27 | 97 | 5 | 28 | 1.932833 | 1.933250 | 26 |
| 28 | 180 | 5 | 29 | 1.935693 | 1.936339 | 23 |
| 29 | 98 | 5 | 39 | 1.937278 | 1.937970 | 26 |
| 30 | 161 | 5 | 45 | 1.717748 | 1.717753 | 21 |
| 31 | 132 | 6 | 15 | 2.470068 | 2.471064 | 29 |
| 32 | 135 | 6 | 20 | 1.930283 | 1.930699 | 26 |
| 33 | 130 | 6 | 27 | 1.932044 | 1.932418 | 23 |
| 34 | 136 | 6 | 31 | 1.940492 | 1.941143 | 23 |
| 35 | 131 | 6 | 40 | 1.942353 | 1.943043 | 26 |
| 36 | 174 | 6 | 46 | 1.718512 | 1.718516 | 22 |
| 37 | 141 | 7 | 16 | 2.355641 | 2.356692 | 27 |
| 38 | 116 | 7 | 19 | 1.880156 | 1.880721 | 23 |
| 39 | 79 | 7 | 25 | 1.893900 | 1.894481 | 25 |
| 40 | 162 | 7 | 32 | 1.894874 | 1.895658 | 23 |
| 41 | 140 | 7 | 38 | 1.906509 | 1.907358 | 26 |
| 42 | 57 | 7 | 47 | 1.851648 | 1.853350 | 25 |
| 43 | 55 | 8 | 14 | 2.472675 | 2.473668 | 29 |
| 44 | 168 | 8 | 17 | 1.931626 | 1.932089 | 25 |
| 45 | 117 | 8 | 26 | 1.931012 | 1.931372 | 23 |
| 46 | 178 | 8 | 30 | 1.941165 | 1.941820 | 23 |
| 47 | 169 | 8 | 37 | 1.939727 | 1.940412 | 26 |
| 48 | 153 | 8 | 48 | 1.718590 | 1.718591 | 21 |
| 49 | 58 | 9 | 14 | 2.451196 | 2.452267 | 29 |
| 50 | 68 | 9 | 19 | 1.984579 | 1.984948 | 23 |
| 51 | 65 | 9 | 23 | 1.924726 | 1.925171 | 25 |
| 52 | 110 | 9 | 30 | 1.932672 | 1.933330 | 23 |
| 53 | 154 | 9 | 36 | 1.910510 | 1.911104 | 23 |
| 54 | 114 | 9 | 49 | 1.717900 | 1.717903 | 22 |
| 55 | 66 | 10 | 16 | 2.528410 | 2.529319 | 29 |
| 56 | 112 | 10 | 17 | 1.930729 | 1.931256 | 23 |
| 57 | 64 | 10 | 24 | 1.911626 | 1.912146 | 25 |
| 58 | 139 | 10 | 32 | 1.988409 | 1.988988 | 23 |
| 59 | 70 | 10 | 35 | 1.946446 | 1.947299 | 23 |
| 60 | 138 | 10 | 50 | 1.706731 | 1.706737 | 20 |
| 61 | 106 | 11 | 13 | 2.476698 | 2.477714 | 29 |
| 62 | 108 | 11 | 20 | 1.927271 | 1.927651 | 23 |
| 63 | 179 | 11 | 22 | 1.941291 | 1.941657 | 23 |
| 64 | 151 | 11 | 29 | 1.933719 | 1.934396 | 26 |
| 65 | 176 | 11 | 33 | 1.939447 | 1.940101 | 23 |
| 66 | 104 | 11 | 51 | 1.718142 | 1.718147 | 23 |
| 67 | 167 | 12 | 15 | 2.463741 | 2.464726 | 29 |
| 68 | 105 | 12 | 18 | 1.923833 | 1.924243 | 25 |
| 69 | 166 | 12 | 21 | 1.932171 | 1.932592 | 26 |
| 70 | 107 | 12 | 31 | 1.937072 | 1.937768 | 26 |
| 71 | 160 | 12 | 34 | 1.955273 | 1.955940 | 23 |
| 72 | 102 | 12 | 52 | 1.718364 | 1.718366 | 20 |
| 73 | 127 | 13 | 53 | 1.551729 | 1.551733 | 20 |
| 74 | 123 | 14 | 53 | 1.554319 | 1.554327 | 20 |
| 75 | 128 | 15 | 53 | 1.554452 | 1.554462 | 21 |
| 76 | 83 | 16 | 53 | 1.562014 | 1.562081 | 22 |
| 77 | 182 | 47 | 54 | 0.982151 | 0.982450 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 58359.21 |
| System | 425.20 |
| Elapsed | 59798.62 |
Report data
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