GENERAL INFO
| Title: | /PMoW P01Mo04W07O39-2H-iso-2419680 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115195 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo4O39PW7 |
| 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: | -5 |
| 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 | 0.36 |
| System | 0.01 |
| Elapsed | 0.41 |
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 | 0.59 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.05 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -371.5893 | eV |
| Kinetic Energy | 402.8781 | eV |
| Coulomb (Steric+OrbInt) Energy | -75.5859 | eV |
| XC Energy | -379.2660 | eV |
| Solvation | -29.5355 | eV |
| Total Bonding Energy | -453.0986 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072605 |
| Orthogonalized Fragments: | 0.00043297626767 |
| SCF: | 0.00028639598933 |
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 |
|---|---|---|---|
| 1.64297910 | 1.29821389 | -0.49931206 | 2.15268487 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.63961090 | 1.02731249 | -11.06689241 | 12.66315471 | 8.58147446 | 2.97645619 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.240836 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.111 | 41.322 | 221.254 | 311.687 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 133.776 | 135.553 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 214.269 | 220.230 | |
| G (kJ.mol-1 // kcal.mol-1) | -43536.5 // -10405.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.085858 | -2.575241 | 2.543315 |
| W | 2.459875 | -2.571177 | -0.014563 |
| W | 2.562507 | 2.502228 | -0.085565 |
| W | -2.591110 | -2.507531 | -0.095272 |
| W | -2.465201 | -0.272583 | -2.692387 |
| W | -2.508304 | 0.110547 | 2.597825 |
| W | 2.519094 | -0.141555 | 2.555451 |
| P | -0.084306 | -0.023962 | -0.014929 |
| Mo | 0.041040 | 2.540530 | -2.476312 |
| Mo | -0.107321 | 2.585332 | 2.529385 |
| Mo | -2.635093 | 2.482273 | 0.088518 |
| Mo | 2.560017 | 0.088411 | -2.613210 |
| O | 0.824226 | -0.944377 | 0.875623 |
| O | -1.015204 | -0.885254 | -0.905535 |
| O | 0.845635 | 0.879041 | -0.884795 |
| O | -0.935391 | 0.887670 | 0.936074 |
| O | -3.024008 | -1.115004 | 1.186750 |
| O | 3.056712 | -1.159632 | -1.146407 |
| O | -3.030314 | 1.194165 | -1.115478 |
| O | 3.026707 | 1.161641 | 1.192145 |
| O | 1.327687 | -1.281646 | -3.092506 |
| O | 1.151570 | 1.165801 | 2.988231 |
| O | -1.174392 | 1.158472 | -2.990383 |
| O | -1.176991 | -1.158502 | 3.077183 |
| O | -1.163213 | 3.071572 | -1.125732 |
| O | -1.238087 | -2.998253 | 1.250087 |
| O | 1.182798 | 3.041118 | 1.146357 |
| O | 1.164487 | -3.067108 | -1.178470 |
| O | 3.315087 | -1.496334 | 1.524232 |
| O | -3.414843 | -1.539511 | -1.526586 |
| O | 3.396644 | 1.468109 | -1.468656 |
| O | -3.409393 | 1.531454 | 1.588622 |
| O | 1.439226 | -1.488792 | 3.429284 |
| O | 1.500175 | 1.450887 | -3.384705 |
| O | -1.491179 | 1.517770 | 3.438498 |
| O | -1.718570 | -1.462102 | -3.732469 |
| O | -1.530257 | -3.587766 | -1.276723 |
| O | -1.487355 | 3.394306 | 1.523495 |
| O | 1.466466 | -3.392926 | 1.523595 |
| O | 1.527781 | 3.345524 | -1.509700 |
| O | -0.204106 | -3.775457 | 3.762049 |
| O | 3.817292 | -0.125113 | -3.778522 |
| O | -0.212626 | 3.723574 | -3.707907 |
| O | 0.226196 | 3.774085 | 3.737060 |
| O | 3.710189 | -3.768824 | -0.220753 |
| O | 3.771926 | 3.713853 | 0.196226 |
| O | -3.810629 | 3.723769 | -0.185059 |
| O | -3.862688 | -3.638988 | 0.235652 |
| O | -3.812751 | 0.282641 | -3.660100 |
| O | -3.723751 | -0.186222 | 3.801072 |
| O | 3.716908 | 0.158667 | 3.775441 |
| H | 1.107860 | -1.978101 | -2.386050 |
| H | -0.549980 | -3.366578 | -1.272899 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 77 |
| 3,+1 | 38 |
| 3,+3 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.085858 | -2.575241 | 2.543315 | 0.4361414E+07 |
| 2 | 2.459875 | -2.571177 | -0.014563 | 0.4361415E+07 |
| 3 | 2.562507 | 2.502228 | -0.085565 | 0.4361414E+07 |
| 4 | -2.591110 | -2.507531 | -0.095272 | 0.4361415E+07 |
| 5 | -2.465201 | -0.272583 | -2.692387 | 0.4361415E+07 |
| 6 | -2.508304 | 0.110547 | 2.597825 | 0.4361414E+07 |
| 7 | 2.519094 | -0.141555 | 2.555451 | 0.4361414E+07 |
| 8 | -0.084306 | -0.023962 | -0.014929 | 0.2439525E+04 |
| 9 | 0.041040 | 2.540530 | -2.476312 | 0.1240649E+06 |
| 10 | -0.107321 | 2.585332 | 2.529385 | 0.1240649E+06 |
| 11 | -2.635093 | 2.482273 | 0.088518 | 0.1240649E+06 |
| 12 | 2.560017 | 0.088411 | -2.613210 | 0.1240650E+06 |
| 13 | 0.824226 | -0.944377 | 0.875623 | 0.3187807E+03 |
| 14 | -1.015204 | -0.885254 | -0.905535 | 0.3187773E+03 |
| 15 | 0.845635 | 0.879041 | -0.884795 | 0.3187898E+03 |
| 16 | -0.935391 | 0.887670 | 0.936074 | 0.3187777E+03 |
| 17 | -3.024008 | -1.115004 | 1.186750 | 0.3188721E+03 |
| 18 | 3.056712 | -1.159632 | -1.146407 | 0.3189194E+03 |
| 19 | -3.030314 | 1.194165 | -1.115478 | 0.3191620E+03 |
| 20 | 3.026707 | 1.161641 | 1.192145 | 0.3188714E+03 |
| 21 | 1.327687 | -1.281646 | -3.092506 | 0.3188330E+03 |
| 22 | 1.151570 | 1.165801 | 2.988231 | 0.3189437E+03 |
| 23 | -1.174392 | 1.158472 | -2.990383 | 0.3189158E+03 |
| 24 | -1.176991 | -1.158502 | 3.077183 | 0.3188808E+03 |
| 25 | -1.163213 | 3.071572 | -1.125732 | 0.3190210E+03 |
| 26 | -1.238087 | -2.998253 | 1.250087 | 0.3188715E+03 |
| 27 | 1.182798 | 3.041118 | 1.146357 | 0.3189366E+03 |
| 28 | 1.164487 | -3.067108 | -1.178470 | 0.3191180E+03 |
| 29 | 3.315087 | -1.496334 | 1.524232 | 0.3189830E+03 |
| 30 | -3.414843 | -1.539511 | -1.526586 | 0.3189202E+03 |
| 31 | 3.396644 | 1.468109 | -1.468656 | 0.3190168E+03 |
| 32 | -3.409393 | 1.531454 | 1.588622 | 0.3190167E+03 |
| 33 | 1.439226 | -1.488792 | 3.429284 | 0.3189410E+03 |
| 34 | 1.500175 | 1.450887 | -3.384705 | 0.3190980E+03 |
| 35 | -1.491179 | 1.517770 | 3.438498 | 0.3190141E+03 |
| 36 | -1.718570 | -1.462102 | -3.732469 | 0.3193151E+03 |
| 37 | -1.530257 | -3.587766 | -1.276723 | 0.3187338E+03 |
| 38 | -1.487355 | 3.394306 | 1.523495 | 0.3191122E+03 |
| 39 | 1.466466 | -3.392926 | 1.523595 | 0.3189470E+03 |
| 40 | 1.527781 | 3.345524 | -1.509700 | 0.3190236E+03 |
| 41 | -0.204106 | -3.775457 | 3.762049 | 0.3193355E+03 |
| 42 | 3.817292 | -0.125113 | -3.778522 | 0.3194593E+03 |
| 43 | -0.212626 | 3.723574 | -3.707907 | 0.3194781E+03 |
| 44 | 0.226196 | 3.774085 | 3.737060 | 0.3194665E+03 |
| 45 | 3.710189 | -3.768824 | -0.220753 | 0.3192944E+03 |
| 46 | 3.771926 | 3.713853 | 0.196226 | 0.3193388E+03 |
| 47 | -3.810629 | 3.723769 | -0.185059 | 0.3194502E+03 |
| 48 | -3.862688 | -3.638988 | 0.235652 | 0.3193406E+03 |
| 49 | -3.812751 | 0.282641 | -3.660100 | 0.3192780E+03 |
| 50 | -3.723751 | -0.186222 | 3.801072 | 0.3193369E+03 |
| 51 | 3.716908 | 0.158667 | 3.775441 | 0.3193280E+03 |
| 52 | 1.107860 | -1.978101 | -2.386050 | 0.4213711E+00 |
| 53 | -0.549980 | -3.366578 | -1.272899 | 0.4304501E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.706515 | -0.558917 | -1.757882 | 0.4754419E-01 | 0.1900813E+00 | 0.9163997E-01 | 0.2262054E+01 | 0.1341673E-01 | 0.4959580E-01 | -0.5167128E-01 | -0.2075478E-02 |
| 56 | -3.009956 | -1.981857 | -0.860565 | 0.1530165E+00 | 0.6071296E+00 | 0.1266001E+01 | 0.4968543E+01 | 0.5773262E-01 | 0.2268778E+00 | -0.3019732E+00 | -0.7509542E-01 |
| 57 | -2.803466 | -1.764303 | 0.588710 | 0.1392846E+00 | 0.5843402E+00 | 0.1083885E+01 | 0.4413527E+01 | 0.1109173E-01 | 0.2048484E+00 | -0.2636118E+00 | -0.5876338E-01 |
| 59 | -1.868066 | -2.751470 | 0.617829 | 0.1296995E+00 | 0.5430281E+00 | 0.9328880E+00 | 0.4217171E+01 | 0.2192331E-01 | 0.1859231E+00 | -0.2360892E+00 | -0.5016609E-01 |
| 61 | -2.748889 | 0.495023 | -1.858120 | 0.6867039E-01 | 0.2861526E+00 | 0.2254732E+00 | 0.2773094E+01 | 0.8663382E-02 | 0.8075578E-01 | -0.8997340E-01 | -0.9217619E-02 |
| 63 | -2.952644 | -0.941374 | -2.060278 | 0.1343074E+00 | 0.5222003E+00 | 0.9434621E+00 | 0.4648103E+01 | 0.2659955E-01 | 0.1881684E+00 | -0.2457868E+00 | -0.5761834E-01 |
| 66 | -2.018920 | 2.942566 | 0.839484 | 0.1034875E+00 | 0.4084875E+00 | 0.5261208E+00 | 0.3848112E+01 | 0.1205462E-01 | 0.1335773E+00 | -0.1650327E+00 | -0.3145544E-01 |
| 67 | -1.775837 | 0.486846 | -2.833742 | 0.1355153E+00 | 0.5650615E+00 | 0.1029079E+01 | 0.4360117E+01 | 0.1515089E-01 | 0.1968325E+00 | -0.2523996E+00 | -0.5556714E-01 |
| 74 | -1.688730 | 0.487041 | 1.729503 | 0.4483293E-01 | 0.1769630E+00 | 0.7666113E-01 | 0.2203227E+01 | 0.1414789E-01 | 0.4573923E-01 | -0.4723772E-01 | -0.1498488E-02 |
| 78 | -1.956548 | 0.860587 | 3.027085 | 0.1479173E+00 | 0.5847674E+00 | 0.1168622E+01 | 0.4875231E+01 | 0.4369346E-01 | 0.2162477E+00 | -0.2863036E+00 | -0.7005589E-01 |
| 82 | -0.582646 | -1.818039 | 2.811762 | 0.1294651E+00 | 0.5397276E+00 | 0.9223601E+00 | 0.4230188E+01 | 0.1219077E-01 | 0.1850858E+00 | -0.2352397E+00 | -0.5015391E-01 |
| 83 | -0.199483 | -1.336230 | -3.371105 | 0.5978115E-02 | 0.2366169E-01 | 0.1046807E-02 | 0.5734663E+00 | 0.1010292E+00 | 0.4508997E-02 | -0.3102572E-02 | 0.1406425E-02 |
| 86 | 0.093742 | -1.956701 | -1.020664 | 0.7798026E-02 | 0.3068944E-01 | 0.1513614E-02 | 0.6885446E+00 | 0.5526814E+00 | 0.5995366E-02 | -0.4318374E-02 | 0.1676993E-02 |
| 89 | 0.236235 | -1.168789 | -1.875402 | 0.6045770E-02 | 0.2455867E-01 | 0.9113264E-03 | 0.5629817E+00 | 0.6964906E+00 | 0.4669199E-02 | -0.3198730E-02 | 0.1470469E-02 |
| 90 | 0.021207 | -3.264052 | -1.234895 | 0.3926202E-01 | 0.1139968E+00 | 0.6647193E-01 | 0.2741626E+01 | 0.3893891E-02 | 0.3202183E-01 | -0.3554446E-01 | -0.3522624E-02 |
| 92 | -0.070490 | -3.224450 | 3.202566 | 0.2455724E+00 | 0.8932674E+00 | 0.3241748E+01 | 0.7429010E+01 | 0.1441463E-02 | 0.4253818E+00 | -0.6274467E+00 | -0.2020649E+00 |
| 93 | -0.622133 | -2.782724 | 1.849679 | 0.1551259E+00 | 0.6561840E+00 | 0.1383072E+01 | 0.4703216E+01 | 0.2395366E-01 | 0.2379546E+00 | -0.3118632E+00 | -0.7390862E-01 |
| 94 | 0.822532 | -2.993475 | 1.988150 | 0.1583025E+00 | 0.6290090E+00 | 0.1357791E+01 | 0.5074998E+01 | 0.5456375E-01 | 0.2378440E+00 | -0.3184357E+00 | -0.8059172E-01 |
| 97 | 0.443071 | -1.724453 | 1.675694 | 0.4170320E-01 | 0.1642231E+00 | 0.6426764E-01 | 0.2104398E+01 | 0.1750308E-01 | 0.4177014E-01 | -0.4248449E-01 | -0.7143550E-03 |
| 99 | 0.804579 | -1.985647 | 2.996525 | 0.1401565E+00 | 0.5601827E+00 | 0.1049368E+01 | 0.4651989E+01 | 0.2999442E-01 | 0.2019456E+00 | -0.2638455E+00 | -0.6189993E-01 |
| 100 | 1.933120 | -0.857591 | 3.003116 | 0.1449691E+00 | 0.5766550E+00 | 0.1127016E+01 | 0.4780676E+01 | 0.3188754E-01 | 0.2109758E+00 | -0.2777879E+00 | -0.6681210E-01 |
| 105 | 1.639034 | -0.535145 | 1.682764 | 0.3557410E-01 | 0.1369762E+00 | 0.4237716E-01 | 0.1935789E+01 | 0.4540676E-01 | 0.3387758E-01 | -0.3351110E-01 | 0.3664741E-03 |
| 108 | 1.925786 | -2.986633 | 0.801702 | 0.1212474E+00 | 0.4783699E+00 | 0.7588911E+00 | 0.4278617E+01 | 0.1397995E-01 | 0.1650101E+00 | -0.2104276E+00 | -0.4541758E-01 |
| 109 | 2.762311 | -1.814392 | -0.619777 | 0.1537435E+00 | 0.6316906E+00 | 0.1319767E+01 | 0.4813232E+01 | 0.1702734E-01 | 0.2319682E+00 | -0.3060137E+00 | -0.7404551E-01 |
| 110 | 2.894090 | -1.993312 | 0.797796 | 0.1057993E+00 | 0.4247726E+00 | 0.5649122E+00 | 0.3839384E+01 | 0.2405431E-02 | 0.1387482E+00 | -0.1713032E+00 | -0.3255500E-01 |
| 115 | 3.232398 | -0.025709 | -3.236402 | 0.2335112E+00 | 0.8239686E+00 | 0.2843414E+01 | 0.7405401E+01 | 0.1465179E-02 | 0.3915705E+00 | -0.5771489E+00 | -0.1855784E+00 |
| 117 | 3.167245 | 0.020408 | 3.215648 | 0.2450834E+00 | 0.8824997E+00 | 0.3204215E+01 | 0.7494715E+01 | 0.6068014E-02 | 0.4226701E+00 | -0.6247153E+00 | -0.2020452E+00 |
| 118 | 2.772808 | 0.551048 | 1.826923 | 0.1350270E+00 | 0.5680436E+00 | 0.1022694E+01 | 0.4311209E+01 | 0.1210838E-01 | 0.1967137E+00 | -0.2514165E+00 | -0.5470280E-01 |
| 119 | -1.766650 | -1.657849 | -0.484419 | 0.4614923E-01 | 0.1814165E+00 | 0.8226171E-01 | 0.2255332E+01 | 0.1746426E-01 | 0.4728419E-01 | -0.4921425E-01 | -0.1930058E-02 |
| 123 | -1.753644 | 1.656085 | 0.503685 | 0.3694091E-01 | 0.1498110E+00 | 0.5140201E-01 | 0.1884728E+01 | 0.7717996E-02 | 0.3673322E-01 | -0.3601368E-01 | 0.7195421E-03 |
| 126 | 0.431318 | 1.677139 | -1.649107 | 0.4064335E-01 | 0.1653728E+00 | 0.6501309E-01 | 0.2002004E+01 | 0.1661984E-01 | 0.4135701E-01 | -0.4137082E-01 | -0.1380894E-04 |
| 127 | 0.281170 | -0.396892 | 0.345637 | 0.1970398E+00 | 0.6631785E+00 | 0.2076793E+01 | 0.6932754E+01 | 0.2739342E-02 | 0.3020987E+00 | -0.4384027E+00 | -0.1363040E+00 |
| 128 | -0.465902 | -0.369930 | -0.374953 | 0.2055999E+00 | 0.7505833E+00 | 0.2431791E+01 | 0.6575353E+01 | 0.3355487E-01 | 0.3307368E+00 | -0.4738278E+00 | -0.1430910E+00 |
| 130 | 1.673850 | 0.480174 | -1.720973 | 0.3047212E-01 | 0.1232615E+00 | 0.3223916E-01 | 0.1661971E+01 | 0.3908271E-01 | 0.2907930E-01 | -0.2734322E-01 | 0.1736080E-02 |
| 131 | 1.910045 | -0.645346 | -2.834872 | 0.1502433E+00 | 0.5677370E+00 | 0.1163662E+01 | 0.5153762E+01 | 0.1156097E+00 | 0.2165387E+00 | -0.2911432E+00 | -0.7460446E-01 |
| 132 | 2.801261 | -0.570203 | -1.836826 | 0.1175374E+00 | 0.4781512E+00 | 0.7173397E+00 | 0.4064509E+01 | 0.1426072E-01 | 0.1606690E+00 | -0.2018001E+00 | -0.4113115E-01 |
| 133 | -3.278920 | -3.119528 | 0.082822 | 0.2459890E+00 | 0.9048868E+00 | 0.3283049E+01 | 0.7354364E+01 | 0.1313461E-02 | 0.4281006E+00 | -0.6299794E+00 | -0.2018789E+00 |
| 134 | -2.060823 | -0.915439 | -3.253448 | 0.2370366E+00 | 0.9019707E+00 | 0.3107517E+01 | 0.6936064E+01 | 0.1556572E-01 | 0.4110004E+00 | -0.5965081E+00 | -0.1855077E+00 |
| 135 | -1.794404 | -0.568374 | 2.835740 | 0.1544798E+00 | 0.6528699E+00 | 0.1367334E+01 | 0.4694321E+01 | 0.2014911E-01 | 0.2365108E+00 | -0.3098042E+00 | -0.7329336E-01 |
| 137 | -2.969864 | 0.863580 | 2.048665 | 0.1359050E+00 | 0.5425678E+00 | 0.9803799E+00 | 0.4562661E+01 | 0.3572206E-01 | 0.1935760E+00 | -0.2515101E+00 | -0.5793406E-01 |
| 138 | 0.555772 | 1.830889 | 2.753078 | 0.1282189E+00 | 0.5377445E+00 | 0.8912152E+00 | 0.4177890E+01 | 0.1202545E-01 | 0.1832340E+00 | -0.2320318E+00 | -0.4879785E-01 |
| 139 | 0.806876 | 1.955964 | -2.933292 | 0.1074318E+00 | 0.4201837E+00 | 0.5667839E+00 | 0.3981640E+01 | 0.2610914E-01 | 0.1397398E+00 | -0.1744337E+00 | -0.3469387E-01 |
| 140 | 0.826879 | 2.943795 | -1.954339 | 0.1326768E+00 | 0.5276341E+00 | 0.9153455E+00 | 0.4507530E+01 | 0.5036785E-01 | 0.1870360E+00 | -0.2421634E+00 | -0.5512743E-01 |
| 141 | 1.610205 | -1.723030 | 0.423127 | 0.3934007E-01 | 0.1525482E+00 | 0.5523993E-01 | 0.2055566E+01 | 0.1312567E-01 | 0.3849023E-01 | -0.3884342E-01 | -0.3531864E-03 |
| 143 | 2.928208 | -0.865204 | 1.992992 | 0.1678269E+00 | 0.6639907E+00 | 0.1534927E+01 | 0.5299322E+01 | 0.4719762E-01 | 0.2572776E+00 | -0.3485576E+00 | -0.9127997E-01 |
| 144 | -2.766047 | -0.541535 | 1.842984 | 0.1408665E+00 | 0.5879218E+00 | 0.1107510E+01 | 0.4469987E+01 | 0.8655220E-02 | 0.2074871E+00 | -0.2679937E+00 | -0.6050663E-01 |
| 146 | 0.573496 | 2.807126 | 1.795624 | 0.1299129E+00 | 0.5425646E+00 | 0.9176427E+00 | 0.4232355E+01 | 0.1371269E-01 | 0.1861077E+00 | -0.2365742E+00 | -0.5046653E-01 |
| 147 | -0.511832 | 1.704459 | 1.701754 | 0.3728166E-01 | 0.1536555E+00 | 0.5352037E-01 | 0.1865909E+01 | 0.2620063E-01 | 0.3755539E-01 | -0.3669689E-01 | 0.8584931E-03 |
| 148 | 1.988062 | 0.810370 | -3.001834 | 0.1529950E+00 | 0.6031108E+00 | 0.1241736E+01 | 0.5000476E+01 | 0.6336414E-01 | 0.2261785E+00 | -0.3015793E+00 | -0.7540080E-01 |
| 151 | 1.668022 | 1.658523 | -0.474254 | 0.3734856E-01 | 0.1441896E+00 | 0.4825310E-01 | 0.1994354E+01 | 0.1137075E-01 | 0.3601348E-01 | -0.3597956E-01 | 0.3391911E-04 |
| 153 | 2.982639 | 0.812009 | -1.996367 | 0.1224940E+00 | 0.4933187E+00 | 0.7784298E+00 | 0.4220305E+01 | 0.2310105E-01 | 0.1689679E+00 | -0.2146062E+00 | -0.4563825E-01 |
| 155 | -3.194014 | 0.027476 | -3.214694 | 0.2364164E+00 | 0.8705756E+00 | 0.3019357E+01 | 0.7154884E+01 | 0.2096970E-01 | 0.4046321E+00 | -0.5916203E+00 | -0.1869882E+00 |
| 156 | -0.599573 | 1.803452 | -2.731800 | 0.1405400E+00 | 0.6046303E+00 | 0.1116790E+01 | 0.4329688E+01 | 0.2210414E-01 | 0.2098492E+00 | -0.2685409E+00 | -0.5869167E-01 |
| 157 | -0.835355 | 2.009345 | 2.989322 | 0.1257179E+00 | 0.4938469E+00 | 0.8047389E+00 | 0.4402331E+01 | 0.3790246E-01 | 0.1728944E+00 | -0.2223271E+00 | -0.4943266E-01 |
| 158 | 0.070318 | 3.220647 | 3.175120 | 0.2335999E+00 | 0.8357065E+00 | 0.2876458E+01 | 0.7306014E+01 | 0.4794953E-02 | 0.3936879E+00 | -0.5784492E+00 | -0.1847613E+00 |
| 159 | 3.216886 | 3.157853 | 0.066458 | 0.2456079E+00 | 0.8879655E+00 | 0.3230904E+01 | 0.7475168E+01 | 0.1782562E-02 | 0.4245647E+00 | -0.6271381E+00 | -0.2025733E+00 |
| 160 | -1.854714 | 2.776516 | -0.547875 | 0.1147542E+00 | 0.4709390E+00 | 0.6908075E+00 | 0.3965180E+01 | 0.7113987E-02 | 0.1562964E+00 | -0.1948581E+00 | -0.3856166E-01 |
| 161 | -0.838945 | 2.994260 | 1.985026 | 0.1541094E+00 | 0.6041355E+00 | 0.1251404E+01 | 0.5052744E+01 | 0.6208998E-01 | 0.2278785E+00 | -0.3047231E+00 | -0.7684463E-01 |
| 162 | 0.291281 | 0.342651 | -0.366418 | 0.2010492E+00 | 0.7004668E+00 | 0.2237620E+01 | 0.6787806E+01 | 0.5220319E-02 | 0.3148542E+00 | -0.4545916E+00 | -0.1397375E+00 |
| 163 | 2.000374 | 2.933405 | -0.840457 | 0.1396439E+00 | 0.5535172E+00 | 0.1036137E+01 | 0.4679346E+01 | 0.2843511E-01 | 0.2001736E+00 | -0.2619680E+00 | -0.6179434E-01 |
| 164 | -2.829070 | 1.792447 | -0.552667 | 0.1862418E+00 | 0.7570555E+00 | 0.1942911E+01 | 0.5528587E+01 | 0.3017079E-01 | 0.3005696E+00 | -0.4118753E+00 | -0.1113057E+00 |
| 165 | -3.023228 | 1.970874 | 0.882448 | 0.1364228E+00 | 0.5301280E+00 | 0.9568936E+00 | 0.4699416E+01 | 0.4289970E-01 | 0.1921585E+00 | -0.2517850E+00 | -0.5962649E-01 |
| 166 | 1.157692 | -1.820802 | -2.542681 | 0.2982992E+00 | -0.1453189E+01 | 0.4888713E+01 | -0.6315067E+01 | 0.4185575E-02 | 0.1401762E+00 | -0.6436496E+00 | -0.5034734E+00 |
| 167 | 1.823041 | 2.772125 | 0.571533 | 0.1449710E+00 | 0.6094037E+00 | 0.1186470E+01 | 0.4523870E+01 | 0.1240830E-01 | 0.2164366E+00 | -0.2805222E+00 | -0.6408565E-01 |
| 168 | 2.989181 | 1.939975 | -0.822739 | 0.1517245E+00 | 0.6056398E+00 | 0.1247865E+01 | 0.4910867E+01 | 0.3815172E-01 | 0.2248657E+00 | -0.2983214E+00 | -0.7345571E-01 |
| 169 | 2.793316 | 1.783443 | 0.596238 | 0.1509356E+00 | 0.6387131E+00 | 0.1305322E+01 | 0.4616294E+01 | 0.1407225E-01 | 0.2293058E+00 | -0.2989334E+00 | -0.6962757E-01 |
| 171 | 3.135676 | -3.219316 | -0.125916 | 0.2401413E+00 | 0.8734225E+00 | 0.3090129E+01 | 0.7319818E+01 | 0.8928160E-02 | 0.4119576E+00 | -0.6055596E+00 | -0.1936020E+00 |
| 172 | -3.263311 | 3.146030 | -0.057131 | 0.2310519E+00 | 0.8288164E+00 | 0.2810597E+01 | 0.7233315E+01 | 0.9095374E-02 | 0.3879315E+00 | -0.5686589E+00 | -0.1807274E+00 |
| 173 | -2.001958 | -3.065552 | -0.713901 | 0.1539561E+00 | 0.5789939E+00 | 0.1238392E+01 | 0.5263412E+01 | 0.1153408E+00 | 0.2234775E+00 | -0.3022064E+00 | -0.7872899E-01 |
| 174 | -0.428237 | 0.343221 | 0.370709 | 0.1977363E+00 | 0.6747955E+00 | 0.2112783E+01 | 0.6853593E+01 | 0.1941583E-02 | 0.3051648E+00 | -0.4416307E+00 | -0.1364659E+00 |
| 175 | -0.093346 | 3.172797 | -3.134969 | 0.2339222E+00 | 0.8428303E+00 | 0.2900605E+01 | 0.7260929E+01 | 0.1008778E-03 | 0.3954605E+00 | -0.5802135E+00 | -0.1847529E+00 |
| 176 | 1.758122 | -2.831367 | -0.635853 | 0.2008837E+00 | 0.7828206E+00 | 0.2224093E+01 | 0.6065392E+01 | 0.5398347E-02 | 0.3283082E+00 | -0.4609112E+00 | -0.1326030E+00 |
| 177 | -0.767963 | -3.413615 | -1.272251 | 0.3102967E+00 | -0.1597560E+01 | 0.5404967E+01 | -0.6134577E+01 | 0.2055378E-02 | 0.1420881E+00 | -0.6835662E+00 | -0.5414781E+00 |
| 178 | 1.786118 | 0.553322 | 2.768669 | 0.1400406E+00 | 0.5870054E+00 | 0.1093388E+01 | 0.4433307E+01 | 0.1221259E-01 | 0.2062665E+00 | -0.2657817E+00 | -0.5951519E-01 |
| 179 | -3.165768 | -0.049300 | 3.248479 | 0.2449146E+00 | 0.8965115E+00 | 0.3240924E+01 | 0.7369108E+01 | 0.8795956E-03 | 0.4246890E+00 | -0.6252502E+00 | -0.2005612E+00 |
| 180 | 1.146660 | -2.322787 | -1.986642 | 0.5447487E-01 | 0.1327432E+00 | 0.1235121E+00 | 0.4063758E+01 | 0.1235429E-01 | 0.4460039E-01 | -0.5601496E-01 | -0.1141458E-01 |
| 181 | -0.600302 | 2.800942 | -1.757515 | 0.1515861E+00 | 0.6253721E+00 | 0.1262206E+01 | 0.4748687E+01 | 0.2879227E-01 | 0.2279660E+00 | -0.2995890E+00 | -0.7162299E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -2.150163 | 1.307058 | 1.106843 | 0.2465189E-01 | 0.9688217E-01 | 0.1256218E-01 | 0.1485205E+01 | -0.3709446E+01 | 0.2214244E-01 | -0.2006434E-01 | 0.2078104E-02 |
| 58 | -2.182669 | -1.163161 | -1.255866 | 0.2814605E-01 | 0.1172881E+00 | 0.1955623E-01 | 0.1530106E+01 | -0.6178394E+01 | 0.2702566E-01 | -0.2472928E-01 | 0.2296373E-02 |
| 60 | -2.907903 | -0.189552 | -0.215370 | 0.5166469E-02 | 0.2135339E-01 | 0.4297826E-03 | 0.4982753E+00 | -0.1669666E+01 | 0.4002225E-02 | -0.2666104E-02 | 0.1336121E-02 |
| 62 | -0.601854 | 1.699130 | -0.499742 | 0.8349559E-02 | 0.3405831E-01 | 0.9242745E-03 | 0.6952848E+00 | -0.1443003E+01 | 0.6663060E-02 | -0.4811544E-02 | 0.1851516E-02 |
| 64 | -0.567771 | -0.563040 | 1.712453 | 0.8621658E-02 | 0.3596309E-01 | 0.9955623E-03 | 0.6946096E+00 | -0.1406322E+01 | 0.7034694E-02 | -0.5078616E-02 | 0.1956078E-02 |
| 65 | -2.011524 | 2.033197 | 2.045920 | 0.1221050E-01 | 0.5721189E-01 | 0.1962514E-02 | 0.7798583E+00 | -0.1169797E+01 | 0.1139436E-01 | -0.8485755E-02 | 0.2908609E-02 |
| 68 | -0.590308 | 0.532379 | -1.667321 | 0.9077860E-02 | 0.3867112E-01 | 0.1200456E-02 | 0.7039344E+00 | -0.1452425E+01 | 0.7579434E-02 | -0.5491088E-02 | 0.2088346E-02 |
| 69 | -1.740813 | 0.555832 | -0.501089 | 0.9258063E-02 | 0.3891315E-01 | 0.1255238E-02 | 0.7228536E+00 | -0.1491042E+01 | 0.7657545E-02 | -0.5586804E-02 | 0.2070741E-02 |
| 71 | 0.298013 | -1.520565 | -1.650604 | 0.5783363E-02 | 0.2349150E-01 | 0.6050246E-03 | 0.5466003E+00 | -0.2246157E+01 | 0.4450269E-02 | -0.3027663E-02 | 0.1422606E-02 |
| 72 | -1.725401 | -0.514781 | 0.559565 | 0.9765663E-02 | 0.4129605E-01 | 0.1371621E-02 | 0.7445163E+00 | -0.1454970E+01 | 0.8163740E-02 | -0.6003469E-02 | 0.2160271E-02 |
| 73 | -0.099886 | 0.092607 | 2.939391 | 0.5179994E-02 | 0.2123290E-01 | 0.5512754E-03 | 0.5032912E+00 | -0.6151652E+01 | 0.3984080E-02 | -0.2659936E-02 | 0.1324144E-02 |
| 77 | -1.056078 | 1.334907 | 2.148587 | 0.2442627E-01 | 0.9604248E-01 | 0.1192875E-01 | 0.1475407E+01 | -0.3158008E+01 | 0.2191132E-01 | -0.1981202E-01 | 0.2099301E-02 |
| 80 | -0.655475 | -1.680594 | 0.540204 | 0.8687422E-02 | 0.3591899E-01 | 0.1017052E-02 | 0.7043263E+00 | -0.1432149E+01 | 0.7040610E-02 | -0.5101473E-02 | 0.1939137E-02 |
| 81 | 0.512657 | 0.495778 | 1.682532 | 0.8434370E-02 | 0.3525266E-01 | 0.9804775E-03 | 0.6831389E+00 | -0.1432929E+01 | 0.6878879E-02 | -0.4944594E-02 | 0.1934286E-02 |
| 85 | -0.318170 | -1.104980 | -2.566159 | 0.3818023E-02 | 0.1521605E-01 | 0.1658667E-03 | 0.4223854E+00 | -0.1319623E+01 | 0.2803802E-02 | -0.1803591E-02 | 0.1000211E-02 |
| 88 | 1.876576 | -1.787849 | -1.742354 | 0.1506536E-01 | 0.7159999E-01 | 0.4036479E-02 | 0.8844358E+00 | -0.1432964E+01 | 0.1457190E-01 | -0.1124380E-01 | 0.3328099E-02 |
| 91 | 0.026544 | -2.954786 | 0.105185 | 0.4541361E-02 | 0.1864753E-01 | 0.3519842E-03 | 0.4602232E+00 | -0.1939308E+01 | 0.3465506E-02 | -0.2269130E-02 | 0.1196376E-02 |
| 95 | 0.366277 | -1.756435 | -0.682802 | 0.7176197E-02 | 0.2958123E-01 | 0.8395808E-03 | 0.6219482E+00 | -0.1739975E+01 | 0.5696788E-02 | -0.3998269E-02 | 0.1698519E-02 |
| 96 | 1.667080 | -0.546006 | -0.556429 | 0.7908840E-02 | 0.3247931E-01 | 0.8240172E-03 | 0.6660820E+00 | -0.1421188E+01 | 0.6314631E-02 | -0.4509433E-02 | 0.1805197E-02 |
| 98 | -0.218186 | -2.231084 | -1.064653 | 0.7346082E-02 | 0.2964482E-01 | 0.9113887E-03 | 0.6452935E+00 | -0.1924211E+01 | 0.5737870E-02 | -0.4064536E-02 | 0.1673335E-02 |
| 102 | 1.188220 | -1.140713 | 2.115540 | 0.2367022E-01 | 0.9136727E-01 | 0.1136786E-01 | 0.1471724E+01 | -0.4113235E+01 | 0.2083069E-01 | -0.1881956E-01 | 0.2011129E-02 |
| 103 | -0.166938 | -0.359870 | -2.982175 | 0.3296092E-02 | 0.1285898E-01 | 0.1595607E-03 | 0.3912061E+00 | -0.1757774E+01 | 0.2352767E-02 | -0.1490791E-02 | 0.8619768E-03 |
| 104 | 0.472083 | -0.745219 | -1.757101 | 0.5526951E-02 | 0.2282987E-01 | 0.4856451E-03 | 0.5214976E+00 | -0.1670607E+01 | 0.4301051E-02 | -0.2894633E-02 | 0.1406418E-02 |
| 106 | 1.661555 | 0.503721 | 0.567518 | 0.7694111E-02 | 0.3154903E-01 | 0.7691225E-03 | 0.6549747E+00 | -0.1410331E+01 | 0.6119165E-02 | -0.4351071E-02 | 0.1768094E-02 |
| 112 | 1.955446 | -2.020055 | 2.027602 | 0.1263978E-01 | 0.5931446E-01 | 0.2163473E-02 | 0.7968046E+00 | -0.1193901E+01 | 0.1185499E-01 | -0.8881375E-02 | 0.2973620E-02 |
| 113 | 1.753481 | 1.773227 | 1.750010 | 0.1227421E-01 | 0.6153122E-01 | 0.2525559E-02 | 0.7314313E+00 | -0.1252741E+01 | 0.1213045E-01 | -0.8878090E-02 | 0.3252358E-02 |
| 114 | 2.048951 | -1.313475 | 1.064343 | 0.2432809E-01 | 0.9609145E-01 | 0.1276584E-01 | 0.1464789E+01 | -0.4620549E+01 | 0.2187998E-01 | -0.1973710E-01 | 0.2142883E-02 |
| 116 | 2.964759 | 0.071539 | -0.052304 | 0.5084647E-02 | 0.2080488E-01 | 0.5424918E-03 | 0.4979846E+00 | -0.7662429E+01 | 0.3899169E-02 | -0.2597116E-02 | 0.1302052E-02 |
| 120 | -1.767012 | 1.770242 | -1.724302 | 0.1144303E-01 | 0.5563633E-01 | 0.2109094E-02 | 0.7197083E+00 | -0.1283018E+01 | 0.1094114E-01 | -0.7973188E-02 | 0.2967947E-02 |
| 121 | -0.162004 | 2.982742 | 0.179280 | 0.5208364E-02 | 0.2159980E-01 | 0.5130042E-03 | 0.4992665E+00 | -0.2421478E+01 | 0.4049301E-02 | -0.2698654E-02 | 0.1350647E-02 |
| 124 | -1.791994 | -1.723850 | 1.813023 | 0.1258103E-01 | 0.6327980E-01 | 0.2669780E-02 | 0.7410969E+00 | -0.1250994E+01 | 0.1250065E-01 | -0.9181355E-02 | 0.3319297E-02 |
| 136 | 0.491854 | 1.696066 | 0.563145 | 0.8015512E-02 | 0.3315704E-01 | 0.8558479E-03 | 0.6672004E+00 | -0.1418688E+01 | 0.6447939E-02 | -0.4606619E-02 | 0.1841320E-02 |
| 142 | 1.249377 | -2.145410 | 1.043176 | 0.2545520E-01 | 0.1005688E+00 | 0.1375424E-01 | 0.1509306E+01 | -0.4047660E+01 | 0.2308602E-01 | -0.2102983E-01 | 0.2056188E-02 |
| 145 | 1.174897 | 2.089560 | -1.163561 | 0.2457130E-01 | 0.9902010E-01 | 0.1412899E-01 | 0.1445229E+01 | -0.7771010E+01 | 0.2246613E-01 | -0.2017724E-01 | 0.2288894E-02 |
| 149 | 2.079506 | 0.988443 | -1.346872 | 0.2181409E-01 | 0.8425695E-01 | 0.9046922E-02 | 0.1392844E+01 | -0.3035777E+01 | 0.1893269E-01 | -0.1680114E-01 | 0.2131547E-02 |
| 150 | 2.020890 | 1.972018 | -2.026738 | 0.1214399E-01 | 0.5736030E-01 | 0.2020194E-02 | 0.7707923E+00 | -0.1189296E+01 | 0.1140225E-01 | -0.8464431E-02 | 0.2937822E-02 |
| 154 | 1.283905 | 1.025300 | -2.100034 | 0.2298807E-01 | 0.9156129E-01 | 0.1189755E-01 | 0.1398746E+01 | -0.6553334E+01 | 0.2059651E-01 | -0.1830269E-01 | 0.2293816E-02 |
| 170 | -1.365084 | 2.112559 | 1.057819 | 0.2355954E-01 | 0.9232647E-01 | 0.1132169E-01 | 0.1445101E+01 | -0.3563834E+01 | 0.2094696E-01 | -0.1881230E-01 | 0.2134660E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 70 | -2.408167 | 0.031273 | 0.019386 | 0.4789581E-02 | 0.2012662E-01 | 0.2088380E-03 | 0.4659489E+00 | -0.4291061E+00 | 0.3745185E-02 | -0.2458716E-02 | 0.1286469E-02 |
| 75 | -1.158258 | 1.138620 | -1.096306 | 0.4976989E-02 | 0.2039868E-01 | 0.1504176E-03 | 0.4901048E+00 | -0.2382221E+00 | 0.3816342E-02 | -0.2533014E-02 | 0.1283328E-02 |
| 76 | 0.959298 | -1.116795 | -1.224678 | 0.4200382E-02 | 0.1731731E-01 | 0.1349615E-03 | 0.4351251E+00 | -0.4412937E+00 | 0.3200184E-02 | -0.2071042E-02 | 0.1129143E-02 |
| 79 | -0.114494 | -2.388037 | -0.072989 | 0.3952043E-02 | 0.1630036E-01 | 0.1155113E-03 | 0.4176239E+00 | -0.2308344E+00 | 0.3000369E-02 | -0.1925649E-02 | 0.1074721E-02 |
| 84 | -1.131869 | -1.114602 | 1.159430 | 0.5168054E-02 | 0.2138410E-01 | 0.1647852E-03 | 0.4978142E+00 | -0.1847003E+00 | 0.4007571E-02 | -0.2669117E-02 | 0.1338454E-02 |
| 87 | 1.084562 | 1.091688 | 1.087863 | 0.4625572E-02 | 0.1896740E-01 | 0.1318560E-03 | 0.4665315E+00 | -0.2225383E+00 | 0.3529938E-02 | -0.2318024E-02 | 0.1211913E-02 |
| 101 | 2.295158 | -0.012460 | 0.020895 | 0.4138623E-02 | 0.1707856E-01 | 0.1275064E-03 | 0.4304491E+00 | -0.3211330E+00 | 0.3152736E-02 | -0.2035834E-02 | 0.1116903E-02 |
| 107 | -0.068539 | -0.277126 | -2.512385 | 0.3146851E-02 | 0.1253840E-01 | 0.9677164E-04 | 0.3713911E+00 | -0.8061473E+00 | 0.2283760E-02 | -0.1432921E-02 | 0.8508394E-03 |
| 111 | 1.773057 | -1.838556 | 1.830888 | 0.1221028E-01 | 0.5553593E-01 | 0.1203902E-02 | 0.8033687E+00 | -0.5691407E+00 | 0.1111498E-01 | -0.8345979E-02 | 0.2769001E-02 |
| 122 | -1.848916 | 1.865242 | 1.870899 | 0.1190287E-01 | 0.5403907E-01 | 0.1150936E-02 | 0.7912703E+00 | -0.6516098E+00 | 0.1078816E-01 | -0.8066549E-02 | 0.2721609E-02 |
| 125 | -0.002947 | -0.026817 | 2.348844 | 0.4460540E-02 | 0.1849110E-01 | 0.1590109E-03 | 0.4504324E+00 | -0.2810552E+00 | 0.3428891E-02 | -0.2235007E-02 | 0.1193884E-02 |
| 129 | -0.048372 | 2.329280 | 0.056780 | 0.4329111E-02 | 0.1792668E-01 | 0.1442680E-03 | 0.4420227E+00 | -0.3920831E+00 | 0.3317947E-02 | -0.2154223E-02 | 0.1163724E-02 |
| 152 | 1.813376 | 1.767458 | -1.824309 | 0.1160525E-01 | 0.5266205E-01 | 0.1035959E-02 | 0.7784063E+00 | -0.5549983E+00 | 0.1048503E-01 | -0.7804543E-02 | 0.2680484E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 97 | 1 | 13 | 2.446651 | 2.447767 | 27 |
| 2 | 82 | 1 | 24 | 1.971536 | 1.971906 | 27 |
| 3 | 93 | 1 | 26 | 1.898475 | 1.898962 | 25 |
| 4 | 99 | 1 | 33 | 1.948568 | 1.949196 | 27 |
| 5 | 94 | 1 | 39 | 1.901188 | 1.901786 | 24 |
| 6 | 92 | 1 | 41 | 1.734909 | 1.734912 | 20 |
| 7 | 127 | 2 | 13 | 1.570247 | 1.570287 | 22 |
| 8 | 128 | 2 | 14 | 1.549702 | 1.549809 | 22 |
| 9 | 162 | 2 | 15 | 1.561048 | 1.561089 | 21 |
| 10 | 174 | 2 | 16 | 1.568383 | 1.568406 | 21 |
| 11 | 126 | 3 | 15 | 2.437385 | 2.438566 | 29 |
| 12 | 156 | 3 | 23 | 1.910924 | 1.911432 | 23 |
| 13 | 181 | 3 | 25 | 1.885815 | 1.886452 | 25 |
| 14 | 139 | 3 | 34 | 2.035087 | 2.035821 | 25 |
| 15 | 140 | 3 | 40 | 1.947499 | 1.948325 | 25 |
| 16 | 175 | 3 | 43 | 1.726490 | 1.726503 | 21 |
| 17 | 147 | 4 | 16 | 2.471113 | 2.472232 | 29 |
| 18 | 138 | 4 | 22 | 1.952028 | 1.952632 | 23 |
| 19 | 146 | 4 | 27 | 1.945485 | 1.946032 | 24 |
| 20 | 157 | 4 | 35 | 1.970086 | 1.970818 | 23 |
| 21 | 161 | 4 | 38 | 1.889642 | 1.890324 | 23 |
| 22 | 158 | 4 | 44 | 1.727092 | 1.727104 | 21 |
| 23 | 141 | 5 | 13 | 2.472702 | 2.473694 | 29 |
| 24 | 109 | 5 | 18 | 1.905189 | 1.905643 | 25 |
| 25 | 176 | 5 | 28 | 1.810707 | 1.810853 | 22 |
| 26 | 110 | 5 | 29 | 2.062660 | 2.063211 | 25 |
| 27 | 108 | 5 | 39 | 2.007003 | 2.007625 | 24 |
| 28 | 171 | 5 | 45 | 1.743605 | 1.743622 | 21 |
| 29 | 151 | 6 | 15 | 2.494224 | 2.495379 | 29 |
| 30 | 169 | 6 | 20 | 1.909241 | 1.909628 | 23 |
| 31 | 167 | 6 | 27 | 1.926560 | 1.926993 | 23 |
| 32 | 168 | 6 | 31 | 1.917845 | 1.918425 | 23 |
| 33 | 163 | 6 | 40 | 1.951914 | 1.952479 | 23 |
| 34 | 159 | 6 | 46 | 1.734974 | 1.734976 | 20 |
| 35 | 123 | 7 | 16 | 2.479938 | 2.480912 | 29 |
| 36 | 164 | 7 | 19 | 1.806939 | 1.807357 | 22 |
| 37 | 160 | 7 | 25 | 1.997024 | 1.997544 | 23 |
| 38 | 165 | 7 | 32 | 1.937501 | 1.938204 | 23 |
| 39 | 66 | 7 | 38 | 2.051406 | 2.052178 | 27 |
| 40 | 172 | 7 | 47 | 1.731485 | 1.731510 | 22 |
| 41 | 119 | 8 | 14 | 2.402455 | 2.404082 | 28 |
| 42 | 57 | 8 | 17 | 1.941677 | 1.942193 | 25 |
| 43 | 59 | 8 | 26 | 1.970145 | 1.970568 | 25 |
| 44 | 56 | 8 | 30 | 1.914225 | 1.914914 | 25 |
| 45 | 173 | 8 | 37 | 1.920454 | 1.921738 | 23 |
| 46 | 133 | 8 | 48 | 1.733960 | 1.733968 | 21 |
| 47 | 54 | 9 | 14 | 2.381322 | 2.382949 | 27 |
| 48 | 61 | 9 | 19 | 2.226509 | 2.226931 | 26 |
| 49 | 67 | 9 | 23 | 1.950104 | 1.950579 | 25 |
| 50 | 63 | 9 | 30 | 1.966219 | 1.966844 | 25 |
| 51 | 134 | 9 | 36 | 1.747622 | 1.747630 | 22 |
| 52 | 155 | 9 | 49 | 1.749467 | 1.749486 | 22 |
| 53 | 74 | 10 | 16 | 2.416483 | 2.417638 | 27 |
| 54 | 144 | 10 | 17 | 1.938829 | 1.939282 | 26 |
| 55 | 135 | 10 | 24 | 1.900701 | 1.901137 | 23 |
| 56 | 137 | 10 | 32 | 1.961996 | 1.962599 | 23 |
| 57 | 78 | 10 | 35 | 1.929132 | 1.929745 | 28 |
| 58 | 179 | 10 | 50 | 1.735853 | 1.735856 | 20 |
| 59 | 105 | 11 | 13 | 2.517723 | 2.518748 | 29 |
| 60 | 118 | 11 | 20 | 1.953098 | 1.953467 | 23 |
| 61 | 178 | 11 | 22 | 1.940772 | 1.941271 | 24 |
| 62 | 143 | 11 | 29 | 1.879480 | 1.880000 | 25 |
| 63 | 100 | 11 | 33 | 1.935135 | 1.935720 | 26 |
| 64 | 117 | 11 | 51 | 1.735877 | 1.735881 | 22 |
| 65 | 130 | 12 | 15 | 2.559613 | 2.560540 | 29 |
| 66 | 132 | 12 | 18 | 1.988925 | 1.989606 | 23 |
| 67 | 131 | 12 | 21 | 1.904053 | 1.905544 | 26 |
| 68 | 153 | 12 | 31 | 1.978261 | 1.979101 | 25 |
| 69 | 148 | 12 | 34 | 1.890717 | 1.891407 | 26 |
| 70 | 115 | 12 | 42 | 1.727509 | 1.727520 | 21 |
| 71 | 89 | 14 | 21 | 3.229413 | 3.270266 | 35 |
| 72 | 86 | 14 | 28 | 3.096132 | 3.097941 | 35 |
| 73 | 83 | 21 | 36 | 3.117980 | 3.121326 | 33 |
| 74 | 166 | 21 | 52 | 1.016097 | 1.016194 | 18 |
| 75 | 180 | 28 | 52 | 1.627081 | 1.631471 | 23 |
| 76 | 90 | 28 | 53 | 1.742985 | 1.743828 | 25 |
| 77 | 177 | 37 | 53 | 1.004929 | 1.005054 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 58049.70 |
| System | 483.49 |
| Elapsed | 60641.43 |
Report data
This HTML file
