GENERAL INFO
| Title: | /AsTaW As01Ta06W05O39-1H-iso-136328 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114943 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO39Ta6W5 |
| 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: | -12 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.03 |
| Elapsed | 1.46 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.04 |
| Elapsed | 1.91 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.04 |
| Elapsed | 2.13 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.03 |
| Elapsed | 1.00 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.04 |
| Elapsed | 2.57 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -350.6838 | eV |
| Kinetic Energy | 413.0852 | eV |
| Coulomb (Steric+OrbInt) Energy | 76.0867 | eV |
| XC Energy | -442.1781 | eV |
| Solvation | -170.7850 | eV |
| Total Bonding Energy | -474.4751 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000060132 |
| Orthogonalized Fragments: | 0.00039529764167 |
| SCF: | 0.00029383827418 |
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 |
|---|---|---|---|
| 2.46464870 | -3.94234088 | 7.40343292 | 8.74227453 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -33.47781919 | 42.34929190 | 17.72810127 | 39.63204515 | -8.20849201 | -6.15422596 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.639304 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.548 | 41.814 | 242.199 | 333.561 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 122.124 | 123.901 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.414 | 226.376 | |
| G (kJ.mol-1 // kcal.mol-1) | -45675.1 // -10916.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.080930 | -2.560405 | 2.615139 |
| W | 0.080060 | 2.515947 | -2.576331 |
| W | 2.581642 | 2.582850 | -0.134228 |
| W | -2.607191 | -2.538455 | -0.091378 |
| W | 2.564926 | -0.124617 | 2.531686 |
| As | -0.096609 | -0.044477 | -0.042514 |
| Ta | -0.132648 | 2.593562 | 2.581030 |
| Ta | 2.405136 | -2.713324 | -0.028226 |
| Ta | -2.614958 | 2.529328 | 0.106146 |
| Ta | -2.596737 | -0.217691 | -2.705373 |
| Ta | -2.584869 | 0.174792 | 2.642913 |
| Ta | 2.585916 | -0.034880 | -2.751534 |
| O | 0.918628 | -1.031276 | 0.945326 |
| O | -1.099586 | -1.026870 | -0.996352 |
| O | 0.922597 | 0.913391 | -1.046140 |
| O | -1.002150 | 0.979532 | 1.011623 |
| O | -3.028761 | -1.193937 | 1.166298 |
| O | 2.954719 | -1.292414 | -1.272459 |
| O | -3.020842 | 1.144512 | -1.124949 |
| O | 3.058336 | 1.173620 | 1.200588 |
| O | 1.595241 | -1.148908 | -3.785528 |
| O | 1.166733 | 1.096522 | 3.023604 |
| O | -1.159777 | 1.218210 | -3.125764 |
| O | -1.141259 | -1.163749 | 3.096275 |
| O | -1.090215 | 3.038437 | -1.175947 |
| O | -1.183820 | -3.030150 | 1.265869 |
| O | 1.198954 | 3.006034 | 1.151403 |
| O | 1.094082 | -3.486896 | -1.074606 |
| O | 3.378837 | -1.502652 | 1.559273 |
| O | -3.499336 | -1.696348 | -1.529224 |
| O | 3.473394 | 1.577935 | -1.395382 |
| O | -3.547175 | 1.552575 | 1.604494 |
| O | 1.496414 | -1.504426 | 3.482159 |
| O | 1.554792 | 1.633379 | -3.428913 |
| O | -1.548066 | 1.559084 | 3.580781 |
| O | -1.905333 | -1.428473 | -3.891197 |
| O | -1.510953 | -3.678699 | -1.232510 |
| O | -1.530351 | 3.512808 | 1.562774 |
| O | 1.467708 | -3.473797 | 1.683450 |
| O | 1.537677 | 3.459162 | -1.481530 |
| O | -0.258533 | -3.743384 | 3.891776 |
| O | 4.162666 | 0.017397 | -3.696490 |
| O | -0.193032 | 3.819314 | -3.749510 |
| O | 0.299397 | 3.837462 | 3.840381 |
| O | 3.801027 | -3.894704 | -0.159019 |
| O | 3.775964 | 3.837289 | 0.252034 |
| O | -3.842588 | 3.831196 | -0.273184 |
| O | -3.838207 | -3.748998 | 0.311622 |
| O | -4.060233 | 0.357568 | -3.651186 |
| O | -3.840222 | -0.252647 | 3.885713 |
| O | 3.775638 | 0.194973 | 3.788284 |
| H | -0.489464 | -3.504002 | -1.166865 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 75 |
| 3,+1 | 34 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.080930 | -2.560405 | 2.615139 | 0.4361415E+07 |
| 2 | 0.080060 | 2.515947 | -2.576331 | 0.4361414E+07 |
| 3 | 2.581642 | 2.582850 | -0.134228 | 0.4361415E+07 |
| 4 | -2.607191 | -2.538455 | -0.091378 | 0.4361415E+07 |
| 5 | 2.564926 | -0.124617 | 2.531686 | 0.4361415E+07 |
| 6 | -0.096609 | -0.044477 | -0.042514 | 0.4276092E+05 |
| 7 | -0.132648 | 2.593562 | 2.581030 | 0.3882647E+07 |
| 8 | 2.405136 | -2.713324 | -0.028226 | 0.3882647E+07 |
| 9 | -2.614958 | 2.529328 | 0.106146 | 0.3882647E+07 |
| 10 | -2.596737 | -0.217691 | -2.705373 | 0.3882646E+07 |
| 11 | -2.584869 | 0.174792 | 2.642913 | 0.3882647E+07 |
| 12 | 2.585916 | -0.034880 | -2.751534 | 0.3882647E+07 |
| 13 | 0.918628 | -1.031276 | 0.945326 | 0.3190236E+03 |
| 14 | -1.099586 | -1.026870 | -0.996352 | 0.3190672E+03 |
| 15 | 0.922597 | 0.913391 | -1.046140 | 0.3190598E+03 |
| 16 | -1.002150 | 0.979532 | 1.011623 | 0.3189648E+03 |
| 17 | -3.028761 | -1.193937 | 1.166298 | 0.3188695E+03 |
| 18 | 2.954719 | -1.292414 | -1.272459 | 0.3187604E+03 |
| 19 | -3.020842 | 1.144512 | -1.124949 | 0.3188818E+03 |
| 20 | 3.058336 | 1.173620 | 1.200588 | 0.3188408E+03 |
| 21 | 1.595241 | -1.148908 | -3.785528 | 0.3190706E+03 |
| 22 | 1.166733 | 1.096522 | 3.023604 | 0.3188607E+03 |
| 23 | -1.159777 | 1.218210 | -3.125764 | 0.3188474E+03 |
| 24 | -1.141259 | -1.163749 | 3.096275 | 0.3188545E+03 |
| 25 | -1.090215 | 3.038437 | -1.175947 | 0.3188624E+03 |
| 26 | -1.183820 | -3.030150 | 1.265869 | 0.3188614E+03 |
| 27 | 1.198954 | 3.006034 | 1.151403 | 0.3188473E+03 |
| 28 | 1.094082 | -3.486896 | -1.074606 | 0.3189896E+03 |
| 29 | 3.378837 | -1.502652 | 1.559273 | 0.3189705E+03 |
| 30 | -3.499336 | -1.696348 | -1.529224 | 0.3188856E+03 |
| 31 | 3.473394 | 1.577935 | -1.395382 | 0.3190212E+03 |
| 32 | -3.547175 | 1.552575 | 1.604494 | 0.3188355E+03 |
| 33 | 1.496414 | -1.504426 | 3.482159 | 0.3188857E+03 |
| 34 | 1.554792 | 1.633379 | -3.428913 | 0.3188786E+03 |
| 35 | -1.548066 | 1.559084 | 3.580781 | 0.3188396E+03 |
| 36 | -1.905333 | -1.428473 | -3.891197 | 0.3190437E+03 |
| 37 | -1.510953 | -3.678699 | -1.232510 | 0.3186996E+03 |
| 38 | -1.530351 | 3.512808 | 1.562774 | 0.3188512E+03 |
| 39 | 1.467708 | -3.473797 | 1.683450 | 0.3189037E+03 |
| 40 | 1.537677 | 3.459162 | -1.481530 | 0.3188953E+03 |
| 41 | -0.258533 | -3.743384 | 3.891776 | 0.3191532E+03 |
| 42 | 4.162666 | 0.017397 | -3.696490 | 0.3189864E+03 |
| 43 | -0.193032 | 3.819314 | -3.749510 | 0.3191499E+03 |
| 44 | 0.299397 | 3.837462 | 3.840381 | 0.3190270E+03 |
| 45 | 3.801027 | -3.894704 | -0.159019 | 0.3189988E+03 |
| 46 | 3.775964 | 3.837289 | 0.252034 | 0.3191452E+03 |
| 47 | -3.842588 | 3.831196 | -0.273184 | 0.3190115E+03 |
| 48 | -3.838207 | -3.748998 | 0.311622 | 0.3191629E+03 |
| 49 | -4.060233 | 0.357568 | -3.651186 | 0.3190016E+03 |
| 50 | -3.840222 | -0.252647 | 3.885713 | 0.3190408E+03 |
| 51 | 3.775638 | 0.194973 | 3.788284 | 0.3191486E+03 |
| 52 | -0.489464 | -3.504002 | -1.166865 | 0.3993390E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -0.586354 | -0.516894 | -0.499889 | 0.1865020E+00 | 0.4938728E+00 | 0.1308843E+01 | 0.8494484E+01 | 0.2593462E-01 | 0.2571119E+00 | -0.3907556E+00 | -0.1336437E+00 |
| 54 | -1.813999 | -1.742943 | -0.526304 | 0.5631956E-01 | 0.2217282E+00 | 0.1319460E+00 | 0.2571723E+01 | 0.1858525E-01 | 0.6071403E-01 | -0.6599599E-01 | -0.5281968E-02 |
| 56 | -1.807758 | -0.603195 | -1.814408 | 0.4316448E-01 | 0.1819922E+00 | 0.8315741E-01 | 0.2011120E+01 | 0.2481286E-01 | 0.4558237E-01 | -0.4566669E-01 | -0.8432464E-04 |
| 58 | 0.821376 | -3.033322 | 2.107549 | 0.1584112E+00 | 0.6274608E+00 | 0.1344020E+01 | 0.5093342E+01 | 0.5001701E-01 | 0.2377382E+00 | -0.3186111E+00 | -0.8087297E-01 |
| 59 | -3.060728 | -0.991632 | -2.079276 | 0.9549163E-01 | 0.3913098E+00 | 0.4812458E+00 | 0.3513187E+01 | 0.1929662E-01 | 0.1224993E+00 | -0.1471712E+00 | -0.2467187E-01 |
| 62 | -3.381434 | 0.090045 | -3.211137 | 0.1890647E+00 | 0.7160815E+00 | 0.1922286E+01 | 0.5993330E+01 | 0.2823614E-01 | 0.2981683E+00 | -0.4173162E+00 | -0.1191479E+00 |
| 63 | -2.964287 | -0.002738 | 0.054745 | 0.5727440E-02 | 0.2169601E-01 | 0.6725300E-03 | 0.5823277E+00 | 0.1583790E+01 | 0.4142427E-02 | -0.2860850E-02 | 0.1281577E-02 |
| 65 | -3.257987 | -0.053503 | 3.309280 | 0.1975561E+00 | 0.7536610E+00 | 0.2115894E+01 | 0.6127094E+01 | 0.1771765E-02 | 0.3180165E+00 | -0.4476178E+00 | -0.1296013E+00 |
| 67 | -2.814122 | 0.500210 | -1.868231 | 0.8763200E-01 | 0.3823316E+00 | 0.4169835E+00 | 0.3116096E+01 | 0.1978721E-02 | 0.1133628E+00 | -0.1311428E+00 | -0.1777995E-01 |
| 69 | -3.085235 | 0.905066 | 2.083394 | 0.1308586E+00 | 0.5293227E+00 | 0.9255566E+00 | 0.4390997E+01 | 0.2474408E-01 | 0.1850644E+00 | -0.2377981E+00 | -0.5273371E-01 |
| 71 | -3.270211 | -3.190871 | 0.124223 | 0.2217342E+00 | 0.8359892E+00 | 0.2682825E+01 | 0.6695768E+01 | 0.2768766E-02 | 0.3725644E+00 | -0.5361316E+00 | -0.1635671E+00 |
| 72 | -3.068369 | -2.080214 | -0.861356 | 0.1639049E+00 | 0.6368051E+00 | 0.1431761E+01 | 0.5312019E+01 | 0.6708863E-01 | 0.2470809E+00 | -0.3349605E+00 | -0.8787962E-01 |
| 73 | -2.822191 | 1.786740 | -0.550294 | 0.1579957E+00 | 0.6520755E+00 | 0.1417003E+01 | 0.4879673E+01 | 0.1741191E-01 | 0.2412590E+00 | -0.3194992E+00 | -0.7824018E-01 |
| 74 | -3.097429 | 2.007747 | 0.899762 | 0.1177449E+00 | 0.4728265E+00 | 0.7359872E+00 | 0.4122383E+01 | 0.4734189E-02 | 0.1600199E+00 | -0.2018332E+00 | -0.4181329E-01 |
| 75 | -2.816336 | -1.818747 | 0.583199 | 0.1611693E+00 | 0.6620589E+00 | 0.1450197E+01 | 0.4968061E+01 | 0.1796390E-01 | 0.2473910E+00 | -0.3292673E+00 | -0.8187630E-01 |
| 77 | -2.224779 | -0.866945 | -3.339890 | 0.1905482E+00 | 0.7652227E+00 | 0.2035864E+01 | 0.5681985E+01 | 0.1610825E-01 | 0.3087031E+00 | -0.4261005E+00 | -0.1173974E+00 |
| 78 | 0.486917 | -1.763143 | 1.746289 | 0.4495086E-01 | 0.1764508E+00 | 0.7644984E-01 | 0.2219318E+01 | 0.2300344E-01 | 0.4572515E-01 | -0.4733760E-01 | -0.1612451E-02 |
| 79 | -1.819243 | -0.535987 | 2.871249 | 0.1133746E+00 | 0.4879736E+00 | 0.7303625E+00 | 0.3750388E+01 | 0.1014997E-01 | 0.1575827E+00 | -0.1931720E+00 | -0.3558929E-01 |
| 80 | -1.839613 | 0.539853 | -2.915457 | 0.9726288E-01 | 0.4211455E+00 | 0.5293893E+00 | 0.3365835E+01 | 0.1035983E-01 | 0.1292537E+00 | -0.1532210E+00 | -0.2396731E-01 |
| 83 | -0.148105 | -1.278573 | -3.842609 | 0.3461044E-02 | 0.1086215E-01 | 0.2216936E-03 | 0.5023917E+00 | 0.9888031E-01 | 0.2037736E-02 | -0.1359934E-02 | 0.6778021E-03 |
| 86 | -1.757985 | 0.562610 | 1.788046 | 0.4418569E-01 | 0.1868873E+00 | 0.8569816E-01 | 0.2036274E+01 | 0.1950075E-01 | 0.4700429E-01 | -0.4728675E-01 | -0.2824608E-03 |
| 87 | -2.027294 | 0.909330 | 3.130580 | 0.1337243E+00 | 0.5351094E+00 | 0.9636959E+00 | 0.4503202E+01 | 0.1736002E-01 | 0.1895893E+00 | -0.2454012E+00 | -0.5581195E-01 |
| 94 | -2.003527 | -3.130473 | -0.687078 | 0.1433071E+00 | 0.5383336E+00 | 0.1050383E+01 | 0.5023519E+01 | 0.1009393E+00 | 0.2024026E+00 | -0.2702219E+00 | -0.6781925E-01 |
| 97 | -1.850895 | -2.782513 | 0.625714 | 0.1132835E+00 | 0.4648426E+00 | 0.6720359E+00 | 0.3931740E+01 | 0.1176054E-01 | 0.1536254E+00 | -0.1910402E+00 | -0.3741479E-01 |
| 99 | -1.808113 | 2.789267 | -0.570903 | 0.1031153E+00 | 0.4420263E+00 | 0.5935184E+00 | 0.3534842E+01 | 0.1609069E-01 | 0.1387749E+00 | -0.1670433E+00 | -0.2826835E-01 |
| 102 | -0.532440 | 0.448358 | 0.465221 | 0.1744681E+00 | 0.4474770E+00 | 0.1104828E+01 | 0.8388847E+01 | 0.3091037E-02 | 0.2309885E+00 | -0.3501078E+00 | -0.1191193E+00 |
| 104 | -0.595524 | -2.792794 | 1.892296 | 0.1528624E+00 | 0.6283776E+00 | 0.1296196E+01 | 0.4792477E+01 | 0.2289060E-01 | 0.2302082E+00 | -0.3033219E+00 | -0.7311375E-01 |
| 107 | 1.716460 | 0.419733 | -1.875225 | 0.3011619E-01 | 0.1235156E+00 | 0.3382392E-01 | 0.1626390E+01 | 0.6468417E-01 | 0.2895613E-01 | -0.2703335E-01 | 0.1922780E-02 |
| 108 | -0.584302 | 1.819400 | -2.856082 | 0.1655418E+00 | 0.6806322E+00 | 0.1534989E+01 | 0.5052969E+01 | 0.2042484E-01 | 0.2567392E+00 | -0.3433204E+00 | -0.8658120E-01 |
| 109 | -0.555189 | 1.748073 | 1.759227 | 0.4342104E-01 | 0.1858568E+00 | 0.8375778E-01 | 0.1988849E+01 | 0.2401702E-01 | 0.4637785E-01 | -0.4629149E-01 | 0.8635311E-04 |
| 110 | -0.881207 | 2.038578 | 3.099648 | 0.1172008E+00 | 0.4770575E+00 | 0.7347647E+00 | 0.4054400E+01 | 0.6661572E-02 | 0.1601005E+00 | -0.2009366E+00 | -0.4083613E-01 |
| 111 | -1.772405 | 1.718921 | 0.547650 | 0.4394708E-01 | 0.1870028E+00 | 0.8536906E-01 | 0.2016733E+01 | 0.2423155E-01 | 0.4688107E-01 | -0.4701146E-01 | -0.1303827E-03 |
| 113 | -0.544247 | 2.780979 | -1.824242 | 0.1576646E+00 | 0.6499683E+00 | 0.1380747E+01 | 0.4878409E+01 | 0.9232706E-02 | 0.2404452E+00 | -0.3183983E+00 | -0.7795310E-01 |
| 115 | 0.039956 | -0.061746 | 3.016003 | 0.6004086E-02 | 0.2357006E-01 | 0.7864957E-03 | 0.5798699E+00 | 0.2713102E+01 | 0.4497825E-02 | -0.3103136E-02 | 0.1394690E-02 |
| 116 | 0.849663 | 2.997021 | -1.989691 | 0.1088684E+00 | 0.4247737E+00 | 0.5829948E+00 | 0.4026788E+01 | 0.3037518E-01 | 0.1420653E+00 | -0.1779373E+00 | -0.3587193E-01 |
| 117 | 0.010581 | -3.506594 | -1.136968 | 0.6047831E-01 | 0.1270911E+00 | 0.1499276E+00 | 0.5052396E+01 | 0.6006365E-02 | 0.4793663E-01 | -0.6410048E-01 | -0.1616385E-01 |
| 119 | -0.101043 | -3.197768 | 3.302869 | 0.2217184E+00 | 0.8195528E+00 | 0.2639019E+01 | 0.6829242E+01 | 0.4967165E-02 | 0.3697973E+00 | -0.5347064E+00 | -0.1649091E+00 |
| 120 | 1.908973 | -3.101615 | 0.874065 | 0.9605157E-01 | 0.3955502E+00 | 0.4866263E+00 | 0.3509557E+01 | 0.7800560E-02 | 0.1237670E+00 | -0.1486464E+00 | -0.2487940E-01 |
| 121 | -0.569186 | -1.811412 | 2.858413 | 0.1501276E+00 | 0.6221237E+00 | 0.1253016E+01 | 0.4697182E+01 | 0.1246471E-01 | 0.2254468E+00 | -0.2953627E+00 | -0.6991588E-01 |
| 123 | 0.555809 | 1.799650 | 2.805131 | 0.1104745E+00 | 0.4739676E+00 | 0.6870554E+00 | 0.3698007E+01 | 0.1606109E-01 | 0.1520252E+00 | -0.1855586E+00 | -0.3353334E-01 |
| 124 | 0.573945 | 2.801229 | 1.821340 | 0.1204179E+00 | 0.5152317E+00 | 0.8312920E+00 | 0.3927313E+01 | 0.1261959E-01 | 0.1701835E+00 | -0.2115590E+00 | -0.4137553E-01 |
| 125 | -0.065618 | 3.218280 | -3.208059 | 0.2208295E+00 | 0.8218033E+00 | 0.2630794E+01 | 0.6765092E+01 | 0.4885959E-02 | 0.3686162E+00 | -0.5317815E+00 | -0.1631653E+00 |
| 126 | 0.098067 | 3.260302 | 3.255950 | 0.1951892E+00 | 0.7443246E+00 | 0.2061100E+01 | 0.6080565E+01 | 0.1930204E-02 | 0.3126338E+00 | -0.4391865E+00 | -0.1265527E+00 |
| 127 | 0.390214 | -0.519245 | 0.434263 | 0.1751413E+00 | 0.4433215E+00 | 0.1107851E+01 | 0.8522011E+01 | 0.3848214E-02 | 0.2313032E+00 | -0.3517760E+00 | -0.1204728E+00 |
| 129 | 0.392015 | 0.419523 | -0.525519 | 0.1772704E+00 | 0.4464626E+00 | 0.1129529E+01 | 0.8634193E+01 | 0.6338658E-03 | 0.2350289E+00 | -0.3584422E+00 | -0.1234133E+00 |
| 131 | 0.487260 | 1.680814 | -1.775144 | 0.4987938E-01 | 0.1960064E+00 | 0.9854914E-01 | 0.2376173E+01 | 0.3276859E-01 | 0.5207378E-01 | -0.5514596E-01 | -0.3072179E-02 |
| 132 | 0.868737 | 2.036750 | -3.014453 | 0.1524123E+00 | 0.6055535E+00 | 0.1237588E+01 | 0.4948732E+01 | 0.5149439E-01 | 0.2257890E+00 | -0.3001897E+00 | -0.7440064E-01 |
| 135 | 0.832505 | -1.990066 | 3.059015 | 0.1348925E+00 | 0.5249494E+00 | 0.9357884E+00 | 0.4657384E+01 | 0.4026289E-01 | 0.1893620E+00 | -0.2474867E+00 | -0.5812467E-01 |
| 138 | 1.624169 | -1.838175 | 0.440347 | 0.4027505E-01 | 0.1683239E+00 | 0.6926772E-01 | 0.1937288E+01 | 0.7803540E-02 | 0.4164115E-01 | -0.4120132E-01 | 0.4398324E-03 |
| 139 | 3.040923 | 0.807661 | -2.033871 | 0.5996808E-01 | 0.2524394E+00 | 0.1735428E+00 | 0.2507974E+01 | 0.7416387E-02 | 0.6845286E-01 | -0.7379588E-01 | -0.5343022E-02 |
| 140 | 1.710347 | -0.568030 | 1.705937 | 0.4039846E-01 | 0.1568658E+00 | 0.5809852E-01 | 0.2089422E+01 | 0.7126303E-01 | 0.3980092E-01 | -0.4038540E-01 | -0.5844719E-03 |
| 146 | 1.814802 | 0.525452 | 2.779859 | 0.1492361E+00 | 0.6163988E+00 | 0.1227070E+01 | 0.4693978E+01 | 0.9907658E-02 | 0.2232899E+00 | -0.2924801E+00 | -0.6919021E-01 |
| 147 | 2.038986 | 0.844154 | -3.095613 | 0.1006730E+00 | 0.4137761E+00 | 0.5373266E+00 | 0.3628294E+01 | 0.1340620E-01 | 0.1315169E+00 | -0.1595898E+00 | -0.2807287E-01 |
| 148 | 1.721124 | 1.718080 | -0.581669 | 0.3489031E-01 | 0.1327892E+00 | 0.3975299E-01 | 0.1933266E+01 | 0.5345416E-01 | 0.3282808E-01 | -0.3245885E-01 | 0.3692288E-03 |
| 149 | 2.015762 | 3.034579 | -0.851982 | 0.1531959E+00 | 0.5924464E+00 | 0.1233963E+01 | 0.5101632E+01 | 0.4795575E-01 | 0.2246762E+00 | -0.3012408E+00 | -0.7656461E-01 |
| 150 | 1.842070 | 2.793442 | 0.551132 | 0.1431682E+00 | 0.6023920E+00 | 0.1142703E+01 | 0.4482066E+01 | 0.1106406E-01 | 0.2128970E+00 | -0.2751960E+00 | -0.6229902E-01 |
| 151 | 1.988467 | -0.855359 | 3.019937 | 0.1282055E+00 | 0.4995791E+00 | 0.8393745E+00 | 0.4496282E+01 | 0.3610516E-01 | 0.1768569E+00 | -0.2288190E+00 | -0.5196211E-01 |
| 152 | 2.055228 | -0.632214 | -3.308561 | 0.1991578E+00 | 0.7714499E+00 | 0.2186108E+01 | 0.6066911E+01 | 0.1484666E-02 | 0.3235882E+00 | -0.4543140E+00 | -0.1307258E+00 |
| 153 | 2.985486 | -0.863107 | 2.002987 | 0.1723171E+00 | 0.6729705E+00 | 0.1592269E+01 | 0.5463837E+01 | 0.4572680E-01 | 0.2653701E+00 | -0.3624976E+00 | -0.9712751E-01 |
| 154 | 2.810379 | 0.569379 | 1.820404 | 0.1464004E+00 | 0.6067203E+00 | 0.1189519E+01 | 0.4618793E+01 | 0.2233135E-01 | 0.2178832E+00 | -0.2840863E+00 | -0.6620311E-01 |
| 155 | 2.817535 | 1.834627 | 0.574359 | 0.1212617E+00 | 0.4982266E+00 | 0.7827568E+00 | 0.4108902E+01 | 0.1029314E-01 | 0.1683363E+00 | -0.2121159E+00 | -0.4377962E-01 |
| 156 | 2.772654 | -0.701813 | -1.965516 | 0.1268966E+00 | 0.5342390E+00 | 0.9080633E+00 | 0.4133273E+01 | 0.7812508E-02 | 0.1810463E+00 | -0.2285329E+00 | -0.4748656E-01 |
| 157 | 3.047682 | 2.033767 | -0.809759 | 0.1858769E+00 | 0.7244150E+00 | 0.1881771E+01 | 0.5758838E+01 | 0.3387998E-01 | 0.2945604E+00 | -0.4080170E+00 | -0.1134566E+00 |
| 159 | 3.217192 | 0.046577 | 3.208959 | 0.2213989E+00 | 0.8128205E+00 | 0.2618463E+01 | 0.6869273E+01 | 0.7764477E-02 | 0.3681154E+00 | -0.5330256E+00 | -0.1649102E+00 |
| 160 | 3.431044 | -0.006264 | -3.257534 | 0.1874417E+00 | 0.6969301E+00 | 0.1857298E+01 | 0.6070170E+01 | 0.2224667E-01 | 0.2924252E+00 | -0.4106178E+00 | -0.1181927E+00 |
| 161 | -3.272691 | 3.226540 | -0.096271 | 0.1916290E+00 | 0.7328310E+00 | 0.1984240E+01 | 0.5989325E+01 | 0.6149968E-02 | 0.3050203E+00 | -0.4268329E+00 | -0.1218126E+00 |
| 163 | -2.808677 | -0.549607 | 1.863101 | 0.1017616E+00 | 0.4406369E+00 | 0.5825543E+00 | 0.3468746E+01 | 0.1636803E-01 | 0.1371252E+00 | -0.1640912E+00 | -0.2696598E-01 |
| 164 | -2.035434 | 3.039113 | 0.874553 | 0.1046169E+00 | 0.4301015E+00 | 0.5746893E+00 | 0.3721449E+01 | 0.3848192E-02 | 0.1383753E+00 | -0.1692252E+00 | -0.3084991E-01 |
| 165 | -0.875143 | 3.072205 | 2.033456 | 0.1374153E+00 | 0.5472904E+00 | 0.1015523E+01 | 0.4607379E+01 | 0.1934153E-01 | 0.1962807E+00 | -0.2557387E+00 | -0.5945806E-01 |
| 166 | -0.717414 | -3.541681 | -1.180300 | 0.2785284E+00 | -0.1295760E+01 | 0.4145172E+01 | -0.6317391E+01 | 0.3331607E-02 | 0.1251159E+00 | -0.5741718E+00 | -0.4490559E+00 |
| 167 | 2.687816 | -1.957628 | -0.690323 | 0.1298912E+00 | 0.5498563E+00 | 0.9587539E+00 | 0.4175065E+01 | 0.6887840E-02 | 0.1872963E+00 | -0.2371285E+00 | -0.4983222E-01 |
| 168 | 2.908831 | -2.074469 | 0.801360 | 0.7064070E-01 | 0.2933069E+00 | 0.2459712E+00 | 0.2836063E+01 | 0.5121572E-02 | 0.8354435E-01 | -0.9376197E-01 | -0.1021762E-01 |
| 169 | 3.153015 | -3.346290 | -0.097294 | 0.1897612E+00 | 0.7183270E+00 | 0.1932243E+01 | 0.6011323E+01 | 0.1073887E-01 | 0.2996418E+00 | -0.4197019E+00 | -0.1200601E+00 |
| 170 | 3.225413 | 3.258841 | 0.073102 | 0.2211206E+00 | 0.8065596E+00 | 0.2597423E+01 | 0.6908099E+01 | 0.9599376E-02 | 0.3665847E+00 | -0.5315294E+00 | -0.1649448E+00 |
| 171 | 1.697426 | -3.125251 | -0.583377 | 0.1818092E+00 | 0.7177990E+00 | 0.1826204E+01 | 0.5601489E+01 | 0.1823218E-01 | 0.2871641E+00 | -0.3948785E+00 | -0.1077144E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.712973 | -0.516895 | 0.601182 | 0.9124063E-02 | 0.3485598E-01 | 0.1038578E-02 | 0.7876192E+00 | -0.1531970E+01 | 0.6953215E-02 | -0.5192435E-02 | 0.1760780E-02 |
| 60 | -2.905544 | -0.289049 | -0.256996 | 0.5519142E-02 | 0.2185577E-01 | 0.4395290E-03 | 0.5434584E+00 | -0.1573191E+01 | 0.4137533E-02 | -0.2811123E-02 | 0.1326410E-02 |
| 61 | -0.572163 | -0.543899 | 1.703070 | 0.8123078E-02 | 0.3149271E-01 | 0.7726277E-03 | 0.7182420E+00 | -0.1418127E+01 | 0.6191260E-02 | -0.4509342E-02 | 0.1681918E-02 |
| 64 | -2.965257 | 0.186002 | 0.257156 | 0.5659171E-02 | 0.2182057E-01 | 0.5106661E-03 | 0.5675470E+00 | -0.2305199E+01 | 0.4152769E-02 | -0.2850397E-02 | 0.1302372E-02 |
| 66 | -1.390249 | 2.214943 | 1.132634 | 0.2508773E-01 | 0.9171100E-01 | 0.1174345E-01 | 0.1615452E+01 | -0.4397937E+01 | 0.2145828E-01 | -0.1998881E-01 | 0.1469469E-02 |
| 68 | -0.676224 | 0.485707 | -1.740788 | 0.7715491E-02 | 0.2924171E-01 | 0.6947022E-03 | 0.7099313E+00 | -0.1465017E+01 | 0.5738603E-02 | -0.4166777E-02 | 0.1571826E-02 |
| 70 | -1.189201 | 1.324216 | 2.260129 | 0.2416418E-01 | 0.8718335E-01 | 0.1090440E-01 | 0.1596368E+01 | -0.5676178E+01 | 0.2032959E-01 | -0.1886334E-01 | 0.1466250E-02 |
| 76 | -2.278880 | -1.077266 | -1.522446 | 0.2614292E-01 | 0.1035727E+00 | 0.1175634E-01 | 0.1532116E+01 | -0.2002747E+01 | 0.2387400E-01 | -0.2185483E-01 | 0.2019168E-02 |
| 81 | -0.636890 | -1.695647 | 0.547645 | 0.8564766E-02 | 0.3284676E-01 | 0.8661215E-03 | 0.7521651E+00 | -0.1452240E+01 | 0.6503884E-02 | -0.4796079E-02 | 0.1707805E-02 |
| 84 | -1.761031 | 1.753264 | -1.800209 | 0.1101658E-01 | 0.5101943E-01 | 0.1759744E-02 | 0.7366973E+00 | -0.1277973E+01 | 0.1006932E-01 | -0.7383775E-02 | 0.2685541E-02 |
| 85 | -1.695995 | 0.535445 | -0.517385 | 0.9751360E-02 | 0.3578610E-01 | 0.1145228E-02 | 0.8570524E+00 | -0.1599132E+01 | 0.7242291E-02 | -0.5538056E-02 | 0.1704235E-02 |
| 89 | 0.127797 | -3.193784 | 0.284950 | 0.5843939E-02 | 0.2288889E-01 | 0.5574618E-03 | 0.5708182E+00 | -0.2144034E+01 | 0.4359207E-02 | -0.2996191E-02 | 0.1363016E-02 |
| 90 | -0.247029 | 0.232477 | 3.025294 | 0.5806879E-02 | 0.2280522E-01 | 0.5220565E-03 | 0.5668701E+00 | -0.1896013E+01 | 0.4339519E-02 | -0.2977734E-02 | 0.1361785E-02 |
| 92 | 1.778979 | 1.754376 | 1.785270 | 0.1209339E-01 | 0.5863911E-01 | 0.2288008E-02 | 0.7487539E+00 | -0.1252223E+01 | 0.1160261E-01 | -0.8545447E-02 | 0.3057165E-02 |
| 93 | 0.303994 | -1.994404 | -0.651099 | 0.5231810E-02 | 0.1913403E-01 | 0.3543135E-03 | 0.5678410E+00 | -0.1761862E+01 | 0.3641716E-02 | -0.2499926E-02 | 0.1141790E-02 |
| 95 | -1.787986 | -1.749562 | 1.838323 | 0.1193106E-01 | 0.5796828E-01 | 0.2240751E-02 | 0.7405506E+00 | -0.1257509E+01 | 0.1145007E-01 | -0.8408061E-02 | 0.3042005E-02 |
| 96 | -0.147623 | -0.404230 | -3.528160 | 0.2290185E-02 | 0.7751162E-02 | 0.5220279E-04 | 0.3537506E+00 | -0.1545976E+01 | 0.1406109E-02 | -0.8744284E-03 | 0.5316811E-03 |
| 98 | 1.663881 | 0.539313 | 0.516726 | 0.6769503E-02 | 0.2575923E-01 | 0.5154829E-03 | 0.6480496E+00 | -0.1415226E+01 | 0.4988758E-02 | -0.3537708E-02 | 0.1451050E-02 |
| 100 | -0.593405 | 1.648731 | -0.527155 | 0.8555889E-02 | 0.3255450E-01 | 0.8615199E-03 | 0.7576071E+00 | -0.1465632E+01 | 0.6453397E-02 | -0.4768168E-02 | 0.1685228E-02 |
| 101 | -0.195688 | 2.988606 | 0.225258 | 0.5490292E-02 | 0.2148692E-01 | 0.4736582E-03 | 0.5479801E+00 | -0.1989855E+01 | 0.4071754E-02 | -0.2771777E-02 | 0.1299976E-02 |
| 105 | 1.602105 | -0.619798 | -0.617558 | 0.7654939E-02 | 0.2911120E-01 | 0.6789977E-03 | 0.7038108E+00 | -0.1450835E+01 | 0.5705566E-02 | -0.4133332E-02 | 0.1572234E-02 |
| 112 | 0.530530 | 1.654275 | 0.499704 | 0.7583803E-02 | 0.2901948E-01 | 0.6705600E-03 | 0.6951342E+00 | -0.1443455E+01 | 0.5677097E-02 | -0.4099325E-02 | 0.1577772E-02 |
| 114 | 0.155289 | -0.178686 | 3.018758 | 0.5986398E-02 | 0.2432597E-01 | 0.6951114E-03 | 0.5590950E+00 | -0.3394504E+01 | 0.4621017E-02 | -0.3160541E-02 | 0.1460475E-02 |
| 118 | 0.500226 | 0.479945 | 1.674607 | 0.8054716E-02 | 0.3149848E-01 | 0.7669230E-03 | 0.7080663E+00 | -0.1411195E+01 | 0.6179039E-02 | -0.4483458E-02 | 0.1695581E-02 |
| 122 | 2.135142 | -1.562570 | 0.936890 | 0.2349870E-01 | 0.8772347E-01 | 0.8240350E-02 | 0.1514388E+01 | -0.1936920E+01 | 0.2015589E-01 | -0.1838091E-01 | 0.1774981E-02 |
| 130 | 2.022541 | -2.070486 | 2.073547 | 0.1176515E-01 | 0.5398146E-01 | 0.1751795E-02 | 0.7768985E+00 | -0.1165503E+01 | 0.1074433E-01 | -0.7993297E-02 | 0.2751033E-02 |
| 134 | 1.256256 | -1.183640 | 2.183841 | 0.2498244E-01 | 0.9711855E-01 | 0.1307517E-01 | 0.1514848E+01 | -0.4436909E+01 | 0.2231642E-01 | -0.2035320E-01 | 0.1963219E-02 |
| 136 | 1.378882 | -2.257840 | 1.022530 | 0.2451252E-01 | 0.9245237E-01 | 0.1001702E-01 | 0.1541731E+01 | -0.2269832E+01 | 0.2134776E-01 | -0.1958242E-01 | 0.1765337E-02 |
| 137 | 2.108703 | 2.046928 | -2.041173 | 0.1127303E-01 | 0.5115953E-01 | 0.1641823E-02 | 0.7634034E+00 | -0.1198882E+01 | 0.1015390E-01 | -0.7517908E-02 | 0.2635988E-02 |
| 142 | 2.966292 | -0.016526 | -0.064888 | 0.3876612E-02 | 0.1500534E-01 | 0.2561036E-03 | 0.4393270E+00 | -0.3141363E+01 | 0.2775567E-02 | -0.1799799E-02 | 0.9757680E-03 |
| 143 | 1.526625 | 0.873822 | -2.221730 | 0.2325793E-01 | 0.8821428E-01 | 0.8247320E-02 | 0.1480332E+01 | -0.1911543E+01 | 0.2014348E-01 | -0.1823339E-01 | 0.1910088E-02 |
| 144 | 2.197211 | 0.905712 | -1.567667 | 0.1906579E-01 | 0.6932547E-01 | 0.4717141E-02 | 0.1352525E+01 | -0.1751083E+01 | 0.1546109E-01 | -0.1359082E-01 | 0.1870273E-02 |
| 158 | 1.281399 | 2.153970 | -1.171433 | 0.2433402E-01 | 0.9434048E-01 | 0.1247774E-01 | 0.1492582E+01 | -0.4881574E+01 | 0.2159053E-01 | -0.1959595E-01 | 0.1994585E-02 |
| 162 | -2.247774 | 1.326994 | 1.202149 | 0.2467775E-01 | 0.8956032E-01 | 0.1160141E-01 | 0.1609435E+01 | -0.6147181E+01 | 0.2093262E-01 | -0.1947515E-01 | 0.1457465E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -2.368055 | 0.007153 | 0.071348 | 0.4941031E-02 | 0.1985625E-01 | 0.1889722E-03 | 0.4974452E+00 | -0.3429482E+00 | 0.3720933E-02 | -0.2477804E-02 | 0.1243129E-02 |
| 82 | -1.142891 | -1.115798 | 1.193592 | 0.5090212E-02 | 0.1973625E-01 | 0.1411971E-03 | 0.5259062E+00 | -0.2019363E+00 | 0.3721851E-02 | -0.2509639E-02 | 0.1212212E-02 |
| 88 | 1.118351 | 1.071068 | 1.058503 | 0.4445617E-02 | 0.1708503E-01 | 0.1080023E-03 | 0.4847869E+00 | -0.1746723E+00 | 0.3192613E-02 | -0.2113969E-02 | 0.1078644E-02 |
| 91 | -1.135135 | 1.095866 | -1.219892 | 0.5154478E-02 | 0.1923583E-01 | 0.1361399E-03 | 0.5509895E+00 | -0.4080215E+00 | 0.3647586E-02 | -0.2486215E-02 | 0.1161372E-02 |
| 103 | 0.014126 | 2.270138 | 0.014832 | 0.4456896E-02 | 0.1806707E-01 | 0.1395439E-03 | 0.4603762E+00 | -0.3211014E+00 | 0.3357747E-02 | -0.2198727E-02 | 0.1159021E-02 |
| 106 | -0.077727 | -2.376045 | -0.109811 | 0.3936811E-02 | 0.1564972E-01 | 0.9219713E-04 | 0.4321962E+00 | -0.2332443E+00 | 0.2890109E-02 | -0.1867789E-02 | 0.1022320E-02 |
| 128 | -0.012232 | -0.029732 | 2.288215 | 0.4632997E-02 | 0.1888391E-01 | 0.1475869E-03 | 0.4698485E+00 | -0.2876461E+00 | 0.3517009E-02 | -0.2313041E-02 | 0.1203969E-02 |
| 133 | 1.887959 | -1.946117 | 1.925429 | 0.1161352E-01 | 0.5275433E-01 | 0.1209580E-02 | 0.7779674E+00 | -0.7012427E+00 | 0.1050244E-01 | -0.7816289E-02 | 0.2686146E-02 |
| 141 | 2.384582 | -0.018551 | -0.042968 | 0.3445397E-02 | 0.1386477E-01 | 0.9421589E-04 | 0.3906304E+00 | -0.1934916E+00 | 0.2536462E-02 | -0.1606731E-02 | 0.9297308E-03 |
| 145 | 1.954902 | 1.871394 | -1.900387 | 0.1105095E-01 | 0.4975352E-01 | 0.1075203E-02 | 0.7593738E+00 | -0.6096358E+00 | 0.9866484E-02 | -0.7294587E-02 | 0.2571897E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 78 | 1 | 13 | 2.414177 | 2.415820 | 31 |
| 2 | 121 | 1 | 24 | 1.917260 | 1.917613 | 27 |
| 3 | 104 | 1 | 26 | 1.908084 | 1.908616 | 28 |
| 4 | 135 | 1 | 33 | 1.967335 | 1.967835 | 27 |
| 5 | 58 | 1 | 39 | 1.904070 | 1.904523 | 26 |
| 6 | 119 | 1 | 41 | 1.773267 | 1.773272 | 23 |
| 7 | 127 | 2 | 13 | 1.726356 | 1.726372 | 25 |
| 8 | 53 | 2 | 14 | 1.697311 | 1.697381 | 24 |
| 9 | 129 | 2 | 15 | 1.721498 | 1.721523 | 25 |
| 10 | 102 | 2 | 16 | 1.726211 | 1.726216 | 22 |
| 11 | 131 | 3 | 15 | 2.370557 | 2.372435 | 28 |
| 12 | 108 | 3 | 23 | 1.877017 | 1.877312 | 26 |
| 13 | 113 | 3 | 25 | 1.898319 | 1.898690 | 27 |
| 14 | 132 | 3 | 34 | 1.918504 | 1.919011 | 25 |
| 15 | 116 | 3 | 40 | 2.052532 | 2.052963 | 27 |
| 16 | 125 | 3 | 43 | 1.774737 | 1.774743 | 23 |
| 17 | 109 | 4 | 16 | 2.413331 | 2.415545 | 32 |
| 18 | 123 | 4 | 22 | 2.031106 | 2.031330 | 27 |
| 19 | 124 | 4 | 27 | 1.996781 | 1.997057 | 26 |
| 20 | 110 | 4 | 35 | 2.018180 | 2.018438 | 26 |
| 21 | 165 | 4 | 38 | 1.958426 | 1.958655 | 24 |
| 22 | 126 | 4 | 44 | 1.822063 | 1.822072 | 27 |
| 23 | 138 | 5 | 13 | 2.446793 | 2.448928 | 29 |
| 24 | 167 | 5 | 18 | 1.967013 | 1.967181 | 25 |
| 25 | 171 | 5 | 28 | 1.847210 | 1.847305 | 22 |
| 26 | 168 | 5 | 29 | 2.221256 | 2.221490 | 25 |
| 27 | 120 | 5 | 39 | 2.094499 | 2.094740 | 28 |
| 28 | 169 | 5 | 45 | 1.833379 | 1.833385 | 23 |
| 29 | 148 | 6 | 15 | 2.524105 | 2.525614 | 29 |
| 30 | 155 | 6 | 20 | 1.998725 | 1.999158 | 25 |
| 31 | 150 | 6 | 27 | 1.934879 | 1.935292 | 26 |
| 32 | 157 | 6 | 31 | 1.842711 | 1.843060 | 23 |
| 33 | 149 | 6 | 40 | 1.916509 | 1.916965 | 25 |
| 34 | 170 | 6 | 46 | 1.774604 | 1.774611 | 24 |
| 35 | 111 | 7 | 16 | 2.413070 | 2.414636 | 31 |
| 36 | 73 | 7 | 19 | 1.896853 | 1.897032 | 26 |
| 37 | 99 | 7 | 25 | 2.056161 | 2.056328 | 27 |
| 38 | 74 | 7 | 32 | 2.016958 | 2.017182 | 26 |
| 39 | 164 | 7 | 38 | 2.065277 | 2.065517 | 24 |
| 40 | 161 | 7 | 47 | 1.829160 | 1.829164 | 23 |
| 41 | 54 | 8 | 14 | 2.318780 | 2.320999 | 30 |
| 42 | 75 | 8 | 17 | 1.888704 | 1.889106 | 25 |
| 43 | 97 | 8 | 26 | 2.027281 | 2.027642 | 26 |
| 44 | 72 | 8 | 30 | 1.890098 | 1.890503 | 27 |
| 45 | 94 | 8 | 37 | 1.950404 | 1.951429 | 27 |
| 46 | 71 | 8 | 48 | 1.772914 | 1.772928 | 24 |
| 47 | 56 | 9 | 14 | 2.411843 | 2.414431 | 30 |
| 48 | 67 | 9 | 19 | 2.129132 | 2.129317 | 28 |
| 49 | 80 | 9 | 23 | 2.074463 | 2.074641 | 27 |
| 50 | 59 | 9 | 30 | 2.093904 | 2.094146 | 28 |
| 51 | 77 | 9 | 36 | 1.830358 | 1.830377 | 27 |
| 52 | 62 | 9 | 49 | 1.835021 | 1.835032 | 27 |
| 53 | 86 | 10 | 16 | 2.411164 | 2.413239 | 31 |
| 54 | 163 | 10 | 17 | 2.061758 | 2.061977 | 24 |
| 55 | 79 | 10 | 24 | 2.020208 | 2.020511 | 30 |
| 56 | 69 | 10 | 32 | 1.975508 | 1.975785 | 28 |
| 57 | 87 | 10 | 35 | 1.967441 | 1.967684 | 30 |
| 58 | 65 | 10 | 50 | 1.817462 | 1.817472 | 24 |
| 59 | 140 | 11 | 13 | 2.459444 | 2.461026 | 29 |
| 60 | 154 | 11 | 20 | 1.923719 | 1.924207 | 26 |
| 61 | 146 | 11 | 22 | 1.920444 | 1.920846 | 25 |
| 62 | 153 | 11 | 29 | 1.872703 | 1.873094 | 25 |
| 63 | 151 | 11 | 33 | 1.987207 | 1.987664 | 26 |
| 64 | 159 | 11 | 51 | 1.773979 | 1.773981 | 22 |
| 65 | 107 | 12 | 15 | 2.564024 | 2.566448 | 32 |
| 66 | 156 | 12 | 18 | 1.976126 | 1.976280 | 25 |
| 67 | 152 | 12 | 21 | 1.814288 | 1.814323 | 23 |
| 68 | 139 | 12 | 31 | 2.286469 | 2.286763 | 27 |
| 69 | 147 | 12 | 34 | 2.074885 | 2.075136 | 25 |
| 70 | 160 | 12 | 42 | 1.838971 | 1.838985 | 22 |
| 71 | 63 | 17 | 19 | 3.273870 | 3.278228 | 35 |
| 72 | 83 | 21 | 36 | 3.513309 | 3.513788 | 37 |
| 73 | 115 | 22 | 24 | 3.231244 | 3.233979 | 35 |
| 74 | 117 | 28 | 52 | 1.586324 | 1.588140 | 23 |
| 75 | 166 | 37 | 52 | 1.038397 | 1.038513 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 242132.22 |
| System | 482.68 |
| Elapsed | 244000.09 |
Report data
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