GENERAL INFO
| Title: | /W W06O22-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115453 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O22W6 |
| 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: | -6 |
| 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 | 0.34 |
| System | 0.01 |
| Elapsed | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.02 |
| Elapsed | 0.49 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.21 |
| System | 0.03 |
| Elapsed | 1.29 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -200.2136 | eV |
| Kinetic Energy | 235.3588 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.6408 | eV |
| XC Energy | -239.3916 | eV |
| Solvation | -51.0592 | eV |
| Total Bonding Energy | -265.9463 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000035129 |
| Orthogonalized Fragments: | 0.00028883059494 |
| SCF: | 0.00022697202088 |
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 |
|---|---|---|---|
| -2.21688039 | -13.49699999 | -131.26217285 | 131.97288202 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 168.50857971 | -7.73922852 | 31.40047359 | 221.60971201 | -96.58765629 | -390.11829172 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.460238 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.705 | 38.405 | 126.972 | 213.081 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 76.672 | 78.449 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 116.105 | 122.067 | |
| G (kJ.mol-1 // kcal.mol-1) | -25595 // -6117.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 1.948040 | -1.334617 | 3.037245 |
| W | 2.223998 | 2.398071 | 4.440801 |
| W | 0.740534 | -0.134121 | 5.951090 |
| W | -1.466255 | -1.008417 | 3.362133 |
| W | -1.170883 | 2.727890 | 4.990639 |
| W | -2.777942 | 0.034029 | 6.120495 |
| O | -0.768864 | 4.218896 | 5.901369 |
| O | 0.497175 | -1.549351 | 4.678560 |
| O | 0.748767 | 1.760985 | 6.079727 |
| O | 1.818899 | 0.490742 | 4.191143 |
| O | 0.202537 | 2.754699 | 3.741064 |
| O | 3.347005 | -1.915712 | 3.967047 |
| O | -0.061624 | -0.508628 | 2.330249 |
| O | -2.847773 | -0.574370 | 2.373830 |
| O | -1.273345 | -2.893922 | 2.946105 |
| O | -2.545579 | 3.204806 | 3.994085 |
| O | -0.693005 | -0.498976 | 6.992953 |
| O | -2.141954 | 1.834408 | 6.505262 |
| O | 1.922167 | 4.195257 | 5.231564 |
| O | 2.695660 | -0.539478 | 1.633012 |
| O | -3.354296 | -0.568245 | 7.689538 |
| O | -1.269015 | 0.564579 | 4.571419 |
| O | -2.447986 | -1.557246 | 5.070632 |
| O | -4.282343 | 0.515546 | 5.325892 |
| O | 1.287039 | -2.897373 | 2.374564 |
| O | 2.887180 | 2.812392 | 2.861033 |
| O | 2.090499 | -0.649791 | 6.949772 |
| O | 3.679437 | 2.164221 | 5.426666 |
| H | 0.961411 | 4.322925 | 5.466169 |
| H | -0.279788 | -3.027969 | 2.724547 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,-1 | 40 |
| 3,+1 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.948040 | -1.334617 | 3.037245 | 0.4361415E+07 |
| 2 | 2.223998 | 2.398071 | 4.440801 | 0.4361415E+07 |
| 3 | 0.740534 | -0.134121 | 5.951090 | 0.4361416E+07 |
| 4 | -1.466255 | -1.008417 | 3.362133 | 0.4361415E+07 |
| 5 | -1.170883 | 2.727890 | 4.990639 | 0.4361416E+07 |
| 6 | -2.777942 | 0.034029 | 6.120495 | 0.4361415E+07 |
| 7 | -0.768864 | 4.218896 | 5.901369 | 0.3191409E+03 |
| 8 | 0.497175 | -1.549351 | 4.678560 | 0.3189515E+03 |
| 9 | 0.748767 | 1.760985 | 6.079727 | 0.3189811E+03 |
| 10 | 1.818899 | 0.490742 | 4.191143 | 0.3187906E+03 |
| 11 | 0.202537 | 2.754699 | 3.741064 | 0.3190000E+03 |
| 12 | 3.347005 | -1.915712 | 3.967047 | 0.3191564E+03 |
| 13 | -0.061624 | -0.508628 | 2.330249 | 0.3191268E+03 |
| 14 | -2.847773 | -0.574370 | 2.373830 | 0.3192432E+03 |
| 15 | -1.273345 | -2.893922 | 2.946105 | 0.3187449E+03 |
| 16 | -2.545579 | 3.204806 | 3.994085 | 0.3192027E+03 |
| 17 | -0.693005 | -0.498976 | 6.992953 | 0.3190986E+03 |
| 18 | -2.141954 | 1.834408 | 6.505262 | 0.3189155E+03 |
| 19 | 1.922167 | 4.195257 | 5.231564 | 0.3186791E+03 |
| 20 | 2.695660 | -0.539478 | 1.633012 | 0.3191532E+03 |
| 21 | -3.354296 | -0.568245 | 7.689538 | 0.3191651E+03 |
| 22 | -1.269015 | 0.564579 | 4.571419 | 0.3188411E+03 |
| 23 | -2.447986 | -1.557246 | 5.070632 | 0.3189453E+03 |
| 24 | -4.282343 | 0.515546 | 5.325892 | 0.3191931E+03 |
| 25 | 1.287039 | -2.897373 | 2.374564 | 0.3190548E+03 |
| 26 | 2.887180 | 2.812392 | 2.861033 | 0.3192094E+03 |
| 27 | 2.090499 | -0.649791 | 6.949772 | 0.3192199E+03 |
| 28 | 3.679437 | 2.164221 | 5.426666 | 0.3191884E+03 |
| 29 | 0.961411 | 4.322925 | 5.466169 | 0.4460768E+00 |
| 30 | -0.279788 | -3.027969 | 2.724547 | 0.4149941E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.592899 | -0.804801 | 5.555195 | 0.1490599E+00 | 0.5426226E+00 | 0.1104580E+01 | 0.5321695E+01 | 0.5166838E-01 | 0.2107568E+00 | -0.2858579E+00 | -0.7510111E-01 |
| 32 | -2.212107 | -0.774279 | 2.828123 | 0.2334933E+00 | 0.8723211E+00 | 0.2974378E+01 | 0.6994028E+01 | 0.8572022E-02 | 0.3995968E+00 | -0.5811133E+00 | -0.1815165E+00 |
| 36 | -1.994088 | 0.306582 | 5.315358 | 0.7449400E-01 | 0.2809061E+00 | 0.2334281E+00 | 0.3235347E+01 | 0.1314201E-01 | 0.8468555E-01 | -0.9914457E-01 | -0.1445902E-01 |
| 37 | -1.685216 | -0.237400 | 6.559189 | 0.5637296E-01 | 0.2198789E+00 | 0.1307023E+00 | 0.2597453E+01 | 0.1686758E-01 | 0.6044336E-01 | -0.6591700E-01 | -0.5473637E-02 |
| 38 | -1.348343 | -2.007848 | 3.146887 | 0.1477841E+00 | 0.5419035E+00 | 0.1106813E+01 | 0.5252962E+01 | 0.8270558E-01 | 0.2089255E+00 | -0.2823752E+00 | -0.7344964E-01 |
| 41 | -0.453113 | -1.274625 | 4.046612 | 0.4629183E-01 | 0.1700644E+00 | 0.7395330E-01 | 0.2418282E+01 | 0.3944525E-01 | 0.4548006E-01 | -0.4844402E-01 | -0.2963954E-02 |
| 43 | 0.894739 | -0.906298 | 2.685945 | 0.6169770E-01 | 0.2410023E+00 | 0.1619284E+00 | 0.2754484E+01 | 0.2199658E-01 | 0.6782692E-01 | -0.7540328E-01 | -0.7576351E-02 |
| 44 | 0.613738 | -0.877078 | 5.262914 | 0.1562364E+00 | 0.5661252E+00 | 0.1221266E+01 | 0.5516593E+01 | 0.2924460E-01 | 0.2244826E+00 | -0.3074340E+00 | -0.8295134E-01 |
| 46 | 1.469386 | -0.412590 | 6.490663 | 0.2314516E+00 | 0.8524365E+00 | 0.2884645E+01 | 0.7053178E+01 | 0.1202222E-02 | 0.3925888E+00 | -0.5720686E+00 | -0.1794797E+00 |
| 47 | 1.301910 | 0.195924 | 5.034021 | 0.8658874E-01 | 0.3336991E+00 | 0.3407534E+00 | 0.3499671E+01 | 0.4216511E-01 | 0.1042764E+00 | -0.1251280E+00 | -0.2085161E-01 |
| 48 | 0.743779 | 0.876677 | 6.005911 | 0.1638592E+00 | 0.5935741E+00 | 0.1352387E+01 | 0.5696257E+01 | 0.2143022E-01 | 0.2398103E+00 | -0.3312271E+00 | -0.9141677E-01 |
| 49 | 2.036722 | 3.340412 | 4.863149 | 0.1317461E+00 | 0.4775073E+00 | 0.8521433E+00 | 0.4922618E+01 | 0.1009940E+00 | 0.1775256E+00 | -0.2356744E+00 | -0.5814881E-01 |
| 50 | 3.006522 | 2.273580 | 4.975342 | 0.2215044E+00 | 0.8580425E+00 | 0.2731816E+01 | 0.6512408E+01 | 0.1751757E-01 | 0.3758372E+00 | -0.5371638E+00 | -0.1613266E+00 |
| 51 | 1.458440 | 2.059379 | 5.286953 | 0.6280444E-01 | 0.2321581E+00 | 0.1549923E+00 | 0.2945416E+01 | 0.1082663E-01 | 0.6718476E-01 | -0.7633001E-01 | -0.9145245E-02 |
| 52 | -3.084689 | -0.291277 | 6.967351 | 0.2198367E+00 | 0.8305636E+00 | 0.2629747E+01 | 0.6643660E+01 | 0.2444999E-01 | 0.3683432E+00 | -0.5290455E+00 | -0.1607023E+00 |
| 53 | -0.295273 | 0.215542 | 5.246963 | 0.3633775E-01 | 0.1321493E+00 | 0.3990960E-01 | 0.2078795E+01 | 0.2071399E-01 | 0.3347119E-01 | -0.3390505E-01 | -0.4338645E-03 |
| 54 | -0.036354 | -0.326372 | 6.501855 | 0.2022261E+00 | 0.7771288E+00 | 0.2249034E+01 | 0.6178012E+01 | 0.6177832E-01 | 0.3295678E+00 | -0.4648533E+00 | -0.1352856E+00 |
| 57 | 1.177966 | 4.292917 | 5.411433 | 0.3192864E+00 | -0.1590801E+01 | 0.5572568E+01 | -0.6460976E+01 | 0.6907169E-02 | 0.1631218E+00 | -0.7239438E+00 | -0.5608220E+00 |
| 58 | 1.883115 | -0.374530 | 3.633922 | 0.8089527E-01 | 0.3268499E+00 | 0.3142803E+00 | 0.3190093E+01 | 0.2827460E-01 | 0.9792004E-01 | -0.1141276E+00 | -0.1620758E-01 |
| 59 | 1.192939 | -1.430900 | 3.896377 | 0.7792866E-01 | 0.2931919E+00 | 0.2632804E+00 | 0.3341617E+01 | 0.2178367E-01 | 0.8968760E-01 | -0.1060772E+00 | -0.1638963E-01 |
| 61 | -1.912527 | 2.985250 | 4.452528 | 0.2272572E+00 | 0.8500559E+00 | 0.2809180E+01 | 0.6860592E+01 | 0.7856554E-02 | 0.3846713E+00 | -0.5568286E+00 | -0.1721573E+00 |
| 63 | 2.007686 | 1.388720 | 4.304445 | 0.1342623E+00 | 0.5260930E+00 | 0.9444658E+00 | 0.4611132E+01 | 0.5523486E-01 | 0.1887607E+00 | -0.2459981E+00 | -0.5723742E-01 |
| 64 | -0.184678 | 2.209126 | 5.545559 | 0.4743996E-01 | 0.1751614E+00 | 0.7951255E-01 | 0.2445768E+01 | 0.4876072E-01 | 0.4704374E-01 | -0.5029713E-01 | -0.3253391E-02 |
| 65 | -0.427476 | 2.733193 | 4.330985 | 0.1798096E+00 | 0.6776044E+00 | 0.1716710E+01 | 0.5825393E+01 | 0.4957447E-01 | 0.2774054E+00 | -0.3854097E+00 | -0.1080043E+00 |
| 66 | 1.158260 | 2.582596 | 4.091173 | 0.8261031E-01 | 0.3235006E+00 | 0.3151718E+00 | 0.3337812E+01 | 0.1095317E-01 | 0.9890777E-01 | -0.1169404E+00 | -0.1803262E-01 |
| 67 | 2.701225 | -1.647202 | 3.539747 | 0.2193663E+00 | 0.8287115E+00 | 0.2620779E+01 | 0.6634777E+01 | 0.1160407E-01 | 0.3672151E+00 | -0.5272523E+00 | -0.1600372E+00 |
| 68 | -1.977719 | -1.289742 | 4.268363 | 0.1130816E+00 | 0.4365188E+00 | 0.6248423E+00 | 0.4174429E+01 | 0.5674745E-01 | 0.1486788E+00 | -0.1882280E+00 | -0.3954914E-01 |
| 69 | -0.951668 | 3.528029 | 5.482857 | 0.2112741E+00 | 0.7991195E+00 | 0.2423548E+01 | 0.6462670E+01 | 0.1249802E-01 | 0.3483718E+00 | -0.4969638E+00 | -0.1485919E+00 |
| 70 | -3.589188 | 0.293938 | 5.691621 | 0.2246438E+00 | 0.8484321E+00 | 0.2762466E+01 | 0.6742485E+01 | 0.4366361E-02 | 0.3797612E+00 | -0.5474144E+00 | -0.1676532E+00 |
| 71 | -0.503110 | -2.995806 | 2.775348 | 0.2903458E+00 | -0.1350861E+01 | 0.4462856E+01 | -0.6494241E+01 | 0.2794724E-02 | 0.1403906E+00 | -0.6184965E+00 | -0.4781059E+00 |
| 72 | -1.680269 | 2.239676 | 5.783022 | 0.1227142E+00 | 0.4711456E+00 | 0.7502147E+00 | 0.4432166E+01 | 0.5405060E-01 | 0.1655324E+00 | -0.2132784E+00 | -0.4774601E-01 |
| 73 | 1.584690 | -2.171453 | 2.684874 | 0.1968152E+00 | 0.7342728E+00 | 0.2058868E+01 | 0.6249620E+01 | 0.2175784E-01 | 0.3135841E+00 | -0.4435999E+00 | -0.1300159E+00 |
| 74 | -1.221877 | 1.599563 | 4.762390 | 0.7348423E-01 | 0.2975694E+00 | 0.2495032E+00 | 0.2985487E+01 | 0.8885632E-02 | 0.8661112E-01 | -0.9882990E-01 | -0.1221878E-01 |
| 75 | 0.375212 | 4.256511 | 5.601669 | 0.3806315E-01 | 0.1121874E+00 | 0.5646985E-01 | 0.2645514E+01 | 0.4440687E-01 | 0.3106430E-01 | -0.3408175E-01 | -0.3017442E-02 |
| 76 | 0.222800 | -2.967493 | 2.615571 | 0.5809455E-01 | 0.1315705E+00 | 0.1352733E+00 | 0.4564013E+01 | 0.6725615E-02 | 0.4694882E-01 | -0.6100501E-01 | -0.1405619E-01 |
| 77 | 2.348064 | -0.903102 | 2.280374 | 0.2188539E+00 | 0.8270552E+00 | 0.2608871E+01 | 0.6622201E+01 | 0.1189292E-01 | 0.3660478E+00 | -0.5253317E+00 | -0.1592840E+00 |
| 78 | -2.430383 | 0.988477 | 6.312386 | 0.1436658E+00 | 0.5294061E+00 | 0.1032969E+01 | 0.5129557E+01 | 0.4390775E-01 | 0.2013851E+00 | -0.2704187E+00 | -0.6903361E-01 |
| 79 | -1.360172 | -0.174697 | 3.997983 | 0.1265278E+00 | 0.4919118E+00 | 0.8146846E+00 | 0.4467203E+01 | 0.3501577E-01 | 0.1735465E+00 | -0.2241151E+00 | -0.5056860E-01 |
| 80 | 2.579741 | 2.622045 | 3.587602 | 0.2276015E+00 | 0.8631804E+00 | 0.2855343E+01 | 0.6773347E+01 | 0.2235471E-01 | 0.3874726E+00 | -0.5591501E+00 | -0.1716775E+00 |
| 81 | -0.703790 | -0.744228 | 2.817300 | 0.2004773E+00 | 0.7840660E+00 | 0.2243716E+01 | 0.6035354E+01 | 0.6956343E-01 | 0.3278491E+00 | -0.4596818E+00 | -0.1318326E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.101361 | 0.030791 | 5.806417 | 0.2486456E-01 | 0.8854470E-01 | 0.1056228E-01 | 0.1648486E+01 | -0.3463235E+01 | 0.2083931E-01 | -0.1954245E-01 | 0.1296863E-02 |
| 34 | -1.953973 | -0.414510 | 4.893977 | 0.4007157E-01 | 0.1515264E+00 | 0.3014172E-01 | 0.2133956E+01 | -0.3083730E+01 | 0.3872735E-01 | -0.3957309E-01 | -0.8457433E-03 |
| 35 | -1.699786 | 1.280541 | 5.466180 | 0.3678724E-01 | 0.1477388E+00 | 0.3013871E-01 | 0.1897931E+01 | -0.4335301E+01 | 0.3630640E-01 | -0.3567808E-01 | 0.6283136E-03 |
| 39 | 0.391945 | -1.080755 | 3.443872 | 0.2820598E-01 | 0.1012594E+00 | 0.1340101E-01 | 0.1778605E+01 | -0.2956761E+01 | 0.2438076E-01 | -0.2344667E-01 | 0.9340979E-03 |
| 40 | 0.060161 | -1.996896 | 2.666930 | 0.1428420E-01 | 0.6153239E-01 | 0.2614465E-02 | 0.9417502E+00 | -0.1300874E+01 | 0.1266990E-01 | -0.9956710E-02 | 0.2713193E-02 |
| 42 | -0.368930 | -0.461753 | 4.672201 | 0.2399571E-01 | 0.8187025E-01 | 0.9236015E-02 | 0.1680259E+01 | -0.3570316E+01 | 0.1937684E-01 | -0.1828612E-01 | 0.1090720E-02 |
| 45 | 1.303812 | -0.652788 | 4.220347 | 0.3444364E-01 | 0.1333789E+00 | 0.2095003E-01 | 0.1883828E+01 | -0.2267266E+01 | 0.3269909E-01 | -0.3205347E-01 | 0.6456232E-03 |
| 55 | 0.462781 | 3.634200 | 4.961442 | 0.1503313E-01 | 0.6192839E-01 | 0.3264693E-02 | 0.1018918E+01 | -0.1527268E+01 | 0.1295056E-01 | -0.1041903E-01 | 0.2531535E-02 |
| 56 | 1.408092 | 1.301225 | 5.084571 | 0.3582560E-01 | 0.1337593E+00 | 0.2185285E-01 | 0.2005757E+01 | -0.2432382E+01 | 0.3347191E-01 | -0.3350399E-01 | -0.3208692E-04 |
| 60 | -0.326683 | 1.256732 | 5.310181 | 0.2153307E-01 | 0.7426540E-01 | 0.7065440E-02 | 0.1546452E+01 | -0.2834557E+01 | 0.1716290E-01 | -0.1575944E-01 | 0.1403454E-02 |
| 62 | 0.640234 | 2.283222 | 4.894750 | 0.2929396E-01 | 0.1078811E+00 | 0.1579167E-01 | 0.1778135E+01 | -0.3535492E+01 | 0.2597297E-01 | -0.2497568E-01 | 0.9972944E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 59 | 1 | 8 | 2.201144 | 2.201628 | 25 |
| 2 | 58 | 1 | 10 | 2.163352 | 2.163594 | 25 |
| 3 | 67 | 1 | 12 | 1.777444 | 1.777449 | 23 |
| 4 | 43 | 1 | 13 | 2.284918 | 2.285463 | 27 |
| 5 | 77 | 1 | 20 | 1.778497 | 1.778535 | 23 |
| 6 | 73 | 1 | 25 | 1.821613 | 1.821746 | 22 |
| 7 | 51 | 2 | 9 | 2.295270 | 2.295503 | 27 |
| 8 | 63 | 2 | 10 | 1.965792 | 1.965939 | 23 |
| 9 | 66 | 2 | 11 | 2.168667 | 2.169188 | 25 |
| 10 | 49 | 2 | 19 | 1.986527 | 1.987683 | 23 |
| 11 | 80 | 2 | 26 | 1.762707 | 1.762715 | 20 |
| 12 | 50 | 2 | 28 | 1.773392 | 1.773429 | 24 |
| 13 | 69 | 3 | 6 | 1.792804 | 1.792836 | 23 |
| 14 | 75 | 3 | 29 | 1.787197 | 1.791921 | 26 |
| 15 | 44 | 4 | 8 | 1.918706 | 1.919024 | 23 |
| 16 | 48 | 4 | 9 | 1.899485 | 1.899752 | 23 |
| 17 | 47 | 4 | 10 | 2.156557 | 2.156690 | 25 |
| 18 | 54 | 4 | 17 | 1.809318 | 1.809534 | 24 |
| 19 | 53 | 4 | 22 | 2.535738 | 2.535887 | 29 |
| 20 | 46 | 4 | 27 | 1.756611 | 1.756624 | 22 |
| 21 | 41 | 5 | 8 | 2.425005 | 2.425275 | 27 |
| 22 | 81 | 5 | 13 | 1.813164 | 1.813435 | 23 |
| 23 | 32 | 5 | 14 | 1.753206 | 1.753210 | 20 |
| 24 | 38 | 5 | 15 | 1.940469 | 1.940878 | 23 |
| 25 | 79 | 5 | 22 | 1.993889 | 1.994092 | 23 |
| 26 | 68 | 5 | 23 | 2.045477 | 2.045718 | 24 |
| 27 | 64 | 6 | 9 | 2.409580 | 2.410170 | 27 |
| 28 | 65 | 6 | 11 | 1.856997 | 1.857338 | 22 |
| 29 | 61 | 6 | 16 | 1.763620 | 1.763629 | 21 |
| 30 | 72 | 6 | 18 | 2.008824 | 2.009367 | 24 |
| 31 | 74 | 6 | 22 | 2.205740 | 2.206073 | 27 |
| 32 | 37 | 7 | 17 | 2.322120 | 2.322539 | 27 |
| 33 | 78 | 7 | 18 | 1.947791 | 1.948157 | 23 |
| 34 | 52 | 7 | 21 | 1.776743 | 1.776773 | 23 |
| 35 | 36 | 7 | 22 | 2.226652 | 2.226788 | 27 |
| 36 | 31 | 7 | 23 | 1.934745 | 1.935020 | 23 |
| 37 | 70 | 7 | 24 | 1.768184 | 1.768188 | 21 |
| 38 | 71 | 15 | 30 | 1.026749 | 1.026819 | 16 |
| 39 | 57 | 19 | 29 | 0.997191 | 0.997266 | 16 |
| 40 | 76 | 25 | 30 | 1.610742 | 1.614172 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 7368.54 |
| System | 641.32 |
| Elapsed | 8308.09 |
Report data
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