GENERAL INFO
| Title: | /PMoW P01Mo03W09O40-1H-iso-2540172 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115167 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo3O40PW9 |
| 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 | 0.34 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.04 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -409.2927 | eV |
| Kinetic Energy | 406.0864 | eV |
| Coulomb (Steric+OrbInt) Energy | -73.9388 | eV |
| XC Energy | -376.1865 | eV |
| Solvation | -5.0966 | eV |
| Total Bonding Energy | -458.4282 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073256 |
| Orthogonalized Fragments: | 0.00048016222516 |
| SCF: | 0.00031564605420 |
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 |
|---|---|---|---|
| -7.33535496 | 7.75621175 | -5.04480249 | 11.80746735 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 11.12130954 | -34.58723675 | 11.02428881 | 3.48446199 | -13.40629654 | -14.60577154 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.097005 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.454 | 41.664 | 228.995 | 320.113 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 132.194 | 133.972 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 223.021 | 228.983 | |
| G (kJ.mol-1 // kcal.mol-1) | -44067.9 // -10532.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.088770 | -2.542015 | 2.550636 |
| W | -0.076176 | -2.557252 | -2.537219 |
| W | -0.096400 | 2.549181 | 2.567549 |
| W | 2.561199 | -2.567665 | 0.119416 |
| W | 2.524141 | 2.547402 | -0.097430 |
| W | -2.491896 | 2.489929 | 0.076548 |
| W | -2.545623 | -2.535536 | -0.095409 |
| W | -2.556815 | 0.092767 | 2.563111 |
| W | 2.544530 | -0.090534 | 2.545975 |
| Mo | 0.143281 | 2.527912 | -2.606470 |
| Mo | -2.534155 | -0.135826 | -2.603679 |
| Mo | 2.581915 | 0.063496 | -2.537706 |
| O | 0.873561 | -0.871757 | 0.916260 |
| O | -0.885965 | -0.907563 | -0.912729 |
| O | 0.905822 | 0.902418 | -0.901655 |
| O | -0.932158 | 0.919257 | 0.852833 |
| O | -3.017716 | -1.164581 | 1.172415 |
| O | 3.036214 | -1.191521 | -1.171975 |
| O | -3.003773 | 1.164170 | -1.120185 |
| O | 3.008551 | 1.165652 | 1.155252 |
| O | 1.159606 | -1.160672 | -3.022116 |
| O | 1.174762 | 1.181257 | 3.027094 |
| O | -1.194216 | 1.183359 | -3.011618 |
| O | -1.179531 | -1.173610 | 3.027030 |
| O | -1.166007 | 2.990309 | -1.126045 |
| O | -1.163701 | -3.013298 | 1.160736 |
| O | 1.151291 | 3.017341 | 1.171129 |
| O | 1.186851 | -3.017309 | -1.172908 |
| O | 3.381190 | -1.492151 | 1.488822 |
| O | -3.378958 | -1.485676 | -1.499953 |
| O | 3.366387 | 1.509886 | -1.516820 |
| O | -3.360535 | 1.499156 | 1.498740 |
| O | 1.496197 | -1.492553 | 3.374752 |
| O | 1.499698 | 1.498648 | -3.419715 |
| O | -1.484157 | 1.480099 | 3.388109 |
| O | -1.496663 | -1.507720 | -3.417560 |
| O | -1.497046 | -3.368405 | -1.509793 |
| O | -1.509976 | 3.351315 | 1.494907 |
| O | 1.492922 | -3.380858 | 1.494527 |
| O | 1.483204 | 3.388296 | -1.504504 |
| O | -0.195670 | -3.743589 | 3.746555 |
| O | 0.213348 | -3.752875 | -3.738449 |
| O | -0.196716 | 3.741633 | -3.760315 |
| O | 0.175913 | 3.759815 | 3.755483 |
| O | 3.757638 | -3.767930 | -0.163139 |
| O | 3.721561 | 3.748744 | 0.188118 |
| O | -3.785084 | 3.791888 | -0.187934 |
| O | -3.745155 | -3.734953 | 0.185874 |
| O | -3.752602 | 0.196340 | -3.753460 |
| O | -3.763851 | -0.185513 | 3.753698 |
| O | 3.748912 | 0.197491 | 3.738111 |
| O | 3.765339 | -0.217996 | -3.737471 |
| P | -0.001755 | 0.006953 | -0.021335 |
| H | -4.180401 | 4.008643 | -1.059790 |
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 | 0.088770 | -2.542015 | 2.550636 | 0.4361414E+07 |
| 2 | -0.076176 | -2.557252 | -2.537219 | 0.4361414E+07 |
| 3 | -0.096400 | 2.549181 | 2.567549 | 0.4361414E+07 |
| 4 | 2.561199 | -2.567665 | 0.119416 | 0.4361414E+07 |
| 5 | 2.524141 | 2.547402 | -0.097430 | 0.4361414E+07 |
| 6 | -2.491896 | 2.489929 | 0.076548 | 0.4361414E+07 |
| 7 | -2.545623 | -2.535536 | -0.095409 | 0.4361414E+07 |
| 8 | -2.556815 | 0.092767 | 2.563111 | 0.4361414E+07 |
| 9 | 2.544530 | -0.090534 | 2.545975 | 0.4361414E+07 |
| 10 | 0.143281 | 2.527912 | -2.606470 | 0.1240648E+06 |
| 11 | -2.534155 | -0.135826 | -2.603679 | 0.1240648E+06 |
| 12 | 2.581915 | 0.063496 | -2.537706 | 0.1240648E+06 |
| 13 | 0.873561 | -0.871757 | 0.916260 | 0.3187809E+03 |
| 14 | -0.885965 | -0.907563 | -0.912729 | 0.3187811E+03 |
| 15 | 0.905822 | 0.902418 | -0.901655 | 0.3187871E+03 |
| 16 | -0.932158 | 0.919257 | 0.852833 | 0.3187725E+03 |
| 17 | -3.017716 | -1.164581 | 1.172415 | 0.3188755E+03 |
| 18 | 3.036214 | -1.191521 | -1.171975 | 0.3189569E+03 |
| 19 | -3.003773 | 1.164170 | -1.120185 | 0.3190083E+03 |
| 20 | 3.008551 | 1.165652 | 1.155252 | 0.3188773E+03 |
| 21 | 1.159606 | -1.160672 | -3.022116 | 0.3189529E+03 |
| 22 | 1.174762 | 1.181257 | 3.027094 | 0.3188759E+03 |
| 23 | -1.194216 | 1.183359 | -3.011618 | 0.3190178E+03 |
| 24 | -1.179531 | -1.173610 | 3.027030 | 0.3188762E+03 |
| 25 | -1.166007 | 2.990309 | -1.126045 | 0.3190039E+03 |
| 26 | -1.163701 | -3.013298 | 1.160736 | 0.3188758E+03 |
| 27 | 1.151291 | 3.017341 | 1.171129 | 0.3188765E+03 |
| 28 | 1.186851 | -3.017309 | -1.172908 | 0.3188785E+03 |
| 29 | 3.381190 | -1.492151 | 1.488822 | 0.3189751E+03 |
| 30 | -3.378958 | -1.485676 | -1.499953 | 0.3190540E+03 |
| 31 | 3.366387 | 1.509886 | -1.516820 | 0.3190589E+03 |
| 32 | -3.360535 | 1.499156 | 1.498740 | 0.3190032E+03 |
| 33 | 1.496197 | -1.492553 | 3.374752 | 0.3189769E+03 |
| 34 | 1.499698 | 1.498648 | -3.419715 | 0.3191372E+03 |
| 35 | -1.484157 | 1.480099 | 3.388109 | 0.3189702E+03 |
| 36 | -1.496663 | -1.507720 | -3.417560 | 0.3190671E+03 |
| 37 | -1.497046 | -3.368405 | -1.509793 | 0.3189848E+03 |
| 38 | -1.509976 | 3.351315 | 1.494907 | 0.3190059E+03 |
| 39 | 1.492922 | -3.380858 | 1.494527 | 0.3189754E+03 |
| 40 | 1.483204 | 3.388296 | -1.504504 | 0.3190594E+03 |
| 41 | -0.195670 | -3.743589 | 3.746555 | 0.3194293E+03 |
| 42 | 0.213348 | -3.752875 | -3.738449 | 0.3194319E+03 |
| 43 | -0.196716 | 3.741633 | -3.760315 | 0.3195850E+03 |
| 44 | 0.175913 | 3.759815 | 3.755483 | 0.3194378E+03 |
| 45 | 3.757638 | -3.767930 | -0.163139 | 0.3194351E+03 |
| 46 | 3.721561 | 3.748744 | 0.188118 | 0.3194295E+03 |
| 47 | -3.785084 | 3.791888 | -0.187934 | 0.3186827E+03 |
| 48 | -3.745155 | -3.734953 | 0.185874 | 0.3194296E+03 |
| 49 | -3.752602 | 0.196340 | -3.753460 | 0.3195884E+03 |
| 50 | -3.763851 | -0.185513 | 3.753698 | 0.3194355E+03 |
| 51 | 3.748912 | 0.197491 | 3.738111 | 0.3194296E+03 |
| 52 | 3.765339 | -0.217996 | -3.737471 | 0.3195830E+03 |
| 53 | -0.001755 | 0.006953 | -0.021335 | 0.2439507E+04 |
| 54 | -4.180401 | 4.008643 | -1.059790 | 0.4428127E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -3.195776 | -3.185679 | 0.056639 | 0.2561696E+00 | 0.9196388E+00 | 0.3513279E+01 | 0.7742393E+01 | 0.1155984E-02 | 0.4499484E+00 | -0.6699870E+00 | -0.2200387E+00 |
| 57 | -2.959770 | -0.846470 | -2.005892 | 0.1358608E+00 | 0.5393644E+00 | 0.9626666E+00 | 0.4587271E+01 | 0.4184607E-01 | 0.1929862E+00 | -0.2511313E+00 | -0.5814508E-01 |
| 59 | -1.955482 | 2.927682 | 0.833071 | 0.1482740E+00 | 0.5891604E+00 | 0.1172291E+01 | 0.4858343E+01 | 0.1965243E-01 | 0.2174577E+00 | -0.2876253E+00 | -0.7016761E-01 |
| 66 | -2.746980 | 1.773407 | -0.564751 | 0.1729856E+00 | 0.7267185E+00 | 0.1731055E+01 | 0.5092489E+01 | 0.1827776E-01 | 0.2753200E+00 | -0.3689603E+00 | -0.9364036E-01 |
| 68 | -2.933310 | 1.948941 | 0.834312 | 0.1446045E+00 | 0.5720403E+00 | 0.1105436E+01 | 0.4799063E+01 | 0.1957487E-01 | 0.2097258E+00 | -0.2764415E+00 | -0.6671570E-01 |
| 71 | -1.679969 | -1.685627 | -0.495548 | 0.3994421E-01 | 0.1584322E+00 | 0.5828716E-01 | 0.2030140E+01 | 0.1094193E-01 | 0.3980703E-01 | -0.4000599E-01 | -0.1989676E-03 |
| 76 | -1.678774 | -0.513020 | -1.724604 | 0.3616503E-01 | 0.1506811E+00 | 0.5038899E-01 | 0.1808711E+01 | 0.1351077E-01 | 0.3646929E-01 | -0.3526830E-01 | 0.1200985E-02 |
| 77 | -0.379117 | 0.376610 | 0.329415 | 0.1972657E+00 | 0.6713361E+00 | 0.2114667E+01 | 0.6861608E+01 | 0.1287421E-01 | 0.3038246E+00 | -0.4398151E+00 | -0.1359905E+00 |
| 88 | -0.359738 | -0.363483 | -0.382375 | 0.2040158E+00 | 0.7411001E+00 | 0.2414909E+01 | 0.6574193E+01 | 0.3593221E-02 | 0.3265223E+00 | -0.4677696E+00 | -0.1412473E+00 |
| 91 | -0.508913 | 1.700775 | 1.675855 | 0.3634932E-01 | 0.1418734E+00 | 0.4540862E-01 | 0.1937342E+01 | 0.1245804E-01 | 0.3509794E-01 | -0.3472754E-01 | 0.3703976E-03 |
| 93 | 0.848272 | 2.962350 | -2.009480 | 0.1363008E+00 | 0.5393292E+00 | 0.9680162E+00 | 0.4612361E+01 | 0.4093211E-01 | 0.1935374E+00 | -0.2522425E+00 | -0.5870511E-01 |
| 98 | 1.678240 | 1.688388 | -0.489758 | 0.4176183E-01 | 0.1668066E+00 | 0.6555741E-01 | 0.2076662E+01 | 0.9506880E-02 | 0.4223446E-01 | -0.4276729E-01 | -0.5328231E-03 |
| 100 | 1.788922 | 2.781379 | 0.577952 | 0.1439044E+00 | 0.6093443E+00 | 0.1177813E+01 | 0.4468970E+01 | 0.8037026E-02 | 0.2150216E+00 | -0.2777071E+00 | -0.6268553E-01 |
| 101 | 1.958814 | 2.975519 | -0.845753 | 0.1427838E+00 | 0.5687564E+00 | 0.1093767E+01 | 0.4725907E+01 | 0.3070246E-01 | 0.2067882E+00 | -0.2713872E+00 | -0.6459904E-01 |
| 102 | 2.803625 | -0.600430 | -1.811705 | 0.1414250E+00 | 0.5992724E+00 | 0.1117832E+01 | 0.4414341E+01 | 0.1815855E-01 | 0.2101034E+00 | -0.2703888E+00 | -0.6028534E-01 |
| 104 | 2.970398 | -0.835280 | 1.971759 | 0.1411982E+00 | 0.5658012E+00 | 0.1072271E+01 | 0.4662991E+01 | 0.2446836E-01 | 0.2042304E+00 | -0.2670106E+00 | -0.6278015E-01 |
| 105 | 1.711519 | 0.476035 | -1.687524 | 0.3586129E-01 | 0.1486728E+00 | 0.4919968E-01 | 0.1807555E+01 | 0.2762845E-01 | 0.3597605E-01 | -0.3478391E-01 | 0.1192138E-02 |
| 106 | 3.215577 | -0.086575 | -3.180439 | 0.2454722E+00 | 0.8635161E+00 | 0.3164713E+01 | 0.7679739E+01 | 0.1600697E-02 | 0.4202351E+00 | -0.6245912E+00 | -0.2043561E+00 |
| 107 | 3.197351 | 0.065168 | 3.192139 | 0.2565446E+00 | 0.9208551E+00 | 0.3522851E+01 | 0.7751039E+01 | 0.1119148E-02 | 0.4508752E+00 | -0.6715366E+00 | -0.2206614E+00 |
| 111 | -2.780732 | -1.801286 | 0.579657 | 0.1443557E+00 | 0.6114278E+00 | 0.1186237E+01 | 0.4477045E+01 | 0.8503292E-02 | 0.2159625E+00 | -0.2790681E+00 | -0.6310558E-01 |
| 113 | -1.821741 | 0.561109 | -2.799383 | 0.1367763E+00 | 0.5760125E+00 | 0.1032672E+01 | 0.4343760E+01 | 0.1634396E-01 | 0.2002546E+00 | -0.2565060E+00 | -0.5625145E-01 |
| 115 | -1.710491 | 0.500268 | 1.673386 | 0.3703308E-01 | 0.1454428E+00 | 0.4789092E-01 | 0.1949415E+01 | 0.1266023E-01 | 0.3605414E-01 | -0.3574758E-01 | 0.3065536E-03 |
| 117 | -1.974314 | 0.830422 | 2.983045 | 0.1437478E+00 | 0.5743631E+00 | 0.1109884E+01 | 0.4732553E+01 | 0.2622296E-01 | 0.2089857E+00 | -0.2743806E+00 | -0.6539491E-01 |
| 119 | -0.543606 | 2.753074 | -1.825758 | 0.1055880E+00 | 0.4374457E+00 | 0.5816615E+00 | 0.3715752E+01 | 0.1658666E-01 | 0.1406343E+00 | -0.1719071E+00 | -0.3127284E-01 |
| 120 | -0.846958 | 2.960567 | 1.988431 | 0.1403291E+00 | 0.5627527E+00 | 0.1059305E+01 | 0.4640256E+01 | 0.4224355E-01 | 0.2025970E+00 | -0.2645057E+00 | -0.6190879E-01 |
| 121 | 0.514705 | 1.683513 | -1.719837 | 0.3678246E-01 | 0.1535313E+00 | 0.5267317E-01 | 0.1825930E+01 | 0.1178684E-01 | 0.3726928E-01 | -0.3615573E-01 | 0.1113553E-02 |
| 122 | -0.038529 | 3.177873 | -3.224061 | 0.2451792E+00 | 0.8658652E+00 | 0.3165836E+01 | 0.7643678E+01 | 0.9910509E-03 | 0.4200773E+00 | -0.6236883E+00 | -0.2036110E+00 |
| 123 | 0.050955 | 3.205592 | 3.211693 | 0.2573083E+00 | 0.9180072E+00 | 0.3532846E+01 | 0.7813698E+01 | 0.1197908E-02 | 0.4518775E+00 | -0.6742532E+00 | -0.2223757E+00 |
| 124 | 0.580136 | 1.816049 | 2.796058 | 0.1455368E+00 | 0.6148264E+00 | 0.1204925E+01 | 0.4513174E+01 | 0.9634408E-02 | 0.2180885E+00 | -0.2824704E+00 | -0.6438191E-01 |
| 127 | 0.351920 | -0.348161 | 0.359694 | 0.2033582E+00 | 0.7337474E+00 | 0.2379881E+01 | 0.6604440E+01 | 0.4118340E-02 | 0.3242075E+00 | -0.4649781E+00 | -0.1407706E+00 |
| 128 | -1.681153 | 1.674759 | 0.456608 | 0.5196690E-01 | 0.2091259E+00 | 0.1088868E+00 | 0.2384606E+01 | 0.1085805E-01 | 0.5563278E-01 | -0.5898407E-01 | -0.3351292E-02 |
| 131 | 3.209987 | -3.218513 | -0.033473 | 0.2571627E+00 | 0.9155213E+00 | 0.3520401E+01 | 0.7827528E+01 | 0.8889418E-03 | 0.4511814E+00 | -0.6734825E+00 | -0.2223011E+00 |
| 132 | 2.765819 | 1.807208 | 0.569583 | 0.1441356E+00 | 0.6098565E+00 | 0.1181315E+01 | 0.4477177E+01 | 0.8736049E-02 | 0.2154109E+00 | -0.2783577E+00 | -0.6294677E-01 |
| 133 | -3.186714 | 0.041804 | -3.219171 | 0.2458039E+00 | 0.8655881E+00 | 0.3176601E+01 | 0.7678619E+01 | 0.3015960E-02 | 0.4212031E+00 | -0.6260091E+00 | -0.2048060E+00 |
| 134 | -1.973317 | -0.861918 | -3.013805 | 0.1480041E+00 | 0.5833550E+00 | 0.1154654E+01 | 0.4891814E+01 | 0.5503659E-01 | 0.2161285E+00 | -0.2864183E+00 | -0.7028976E-01 |
| 135 | -1.818910 | -0.580960 | 2.793910 | 0.1438444E+00 | 0.6081644E+00 | 0.1175776E+01 | 0.4474526E+01 | 0.9507666E-02 | 0.2147461E+00 | -0.2774510E+00 | -0.6270495E-01 |
| 138 | -0.834837 | 1.968579 | 2.984990 | 0.1450272E+00 | 0.5800749E+00 | 0.1131919E+01 | 0.4755666E+01 | 0.2847339E-01 | 0.2116226E+00 | -0.2782264E+00 | -0.6660386E-01 |
| 139 | -0.562410 | 1.813780 | -2.800701 | 0.1317090E+00 | 0.5530372E+00 | 0.9502319E+00 | 0.4248329E+01 | 0.1397638E-01 | 0.1900680E+00 | -0.2418767E+00 | -0.5180873E-01 |
| 140 | 0.861911 | 1.971266 | -3.017383 | 0.1543453E+00 | 0.6063024E+00 | 0.1261779E+01 | 0.5047539E+01 | 0.6207936E-01 | 0.2285644E+00 | -0.3055531E+00 | -0.7698875E-01 |
| 141 | 1.673274 | -0.472166 | 1.694764 | 0.4010327E-01 | 0.1597668E+00 | 0.5929424E-01 | 0.2026561E+01 | 0.1353894E-01 | 0.4011851E-01 | -0.4029532E-01 | -0.1768173E-03 |
| 142 | 2.775428 | 0.577550 | 1.801105 | 0.1428284E+00 | 0.6028449E+00 | 0.1155306E+01 | 0.4460997E+01 | 0.8029887E-02 | 0.2125279E+00 | -0.2743445E+00 | -0.6181664E-01 |
| 143 | 2.974133 | 0.827800 | -1.986174 | 0.1362873E+00 | 0.5406809E+00 | 0.9689701E+00 | 0.4600068E+01 | 0.4578281E-01 | 0.1937455E+00 | -0.2523208E+00 | -0.5857531E-01 |
| 144 | -2.763287 | 0.546094 | -1.821564 | 0.1061981E+00 | 0.4384912E+00 | 0.5871446E+00 | 0.3742656E+01 | 0.2020120E-01 | 0.1414619E+00 | -0.1733011E+00 | -0.3183914E-01 |
| 145 | 0.596510 | -2.786668 | -1.805926 | 0.1482886E+00 | 0.6285566E+00 | 0.1260250E+01 | 0.4554583E+01 | 0.9464197E-02 | 0.2240433E+00 | -0.2909475E+00 | -0.6690416E-01 |
| 146 | 0.581541 | -1.808409 | -2.778756 | 0.1445301E+00 | 0.6065865E+00 | 0.1177003E+01 | 0.4521865E+01 | 0.9919952E-02 | 0.2153853E+00 | -0.2791240E+00 | -0.6373871E-01 |
| 147 | 0.472516 | -1.671305 | 1.697110 | 0.3976135E-01 | 0.1581737E+00 | 0.5798722E-01 | 0.2017967E+01 | 0.1366021E-01 | 0.3966184E-01 | -0.3978025E-01 | -0.1184159E-03 |
| 150 | -0.472634 | -1.695779 | -1.689366 | 0.4097456E-01 | 0.1631411E+00 | 0.6238553E-01 | 0.2057028E+01 | 0.2110661E-01 | 0.4117293E-01 | -0.4156058E-01 | -0.3876473E-03 |
| 151 | 0.834774 | -2.968951 | 1.977016 | 0.1403847E+00 | 0.5630965E+00 | 0.1059882E+01 | 0.4640483E+01 | 0.2343641E-01 | 0.2027261E+00 | -0.2646780E+00 | -0.6195195E-01 |
| 152 | 1.683355 | -1.685276 | 0.511755 | 0.3525462E-01 | 0.1368538E+00 | 0.4184883E-01 | 0.1908606E+01 | 0.1385745E-01 | 0.3369230E-01 | -0.3317115E-01 | 0.5211484E-03 |
| 155 | 2.797227 | -1.831125 | -0.566815 | 0.1373494E+00 | 0.5786450E+00 | 0.1060880E+01 | 0.4354237E+01 | 0.1318467E-01 | 0.2014224E+00 | -0.2581835E+00 | -0.5676114E-01 |
| 156 | 3.173060 | 3.198412 | 0.056864 | 0.2557282E+00 | 0.9218473E+00 | 0.3511856E+01 | 0.7701675E+01 | 0.1072224E-02 | 0.4494649E+00 | -0.6684680E+00 | -0.2190031E+00 |
| 157 | 1.811109 | 0.586391 | 2.785875 | 0.1428703E+00 | 0.6048732E+00 | 0.1160887E+01 | 0.4448211E+01 | 0.8073979E-02 | 0.2129207E+00 | -0.2746231E+00 | -0.6170240E-01 |
| 158 | 1.825822 | -0.581762 | -2.775412 | 0.1321015E+00 | 0.5554770E+00 | 0.9554854E+00 | 0.4250697E+01 | 0.6699380E-02 | 0.1909614E+00 | -0.2430535E+00 | -0.5209211E-01 |
| 159 | -3.181773 | 3.176431 | -0.097569 | 0.1770692E+00 | 0.6871931E+00 | 0.1728144E+01 | 0.5598941E+01 | 0.1137478E+00 | 0.2748469E+00 | -0.3778956E+00 | -0.1030486E+00 |
| 160 | -1.775514 | 2.739025 | -0.567760 | 0.1728295E+00 | 0.7230791E+00 | 0.1718530E+01 | 0.5110424E+01 | 0.1755360E-01 | 0.2744816E+00 | -0.3681933E+00 | -0.9371178E-01 |
| 161 | -2.968639 | 0.840285 | 1.987579 | 0.1436888E+00 | 0.5757253E+00 | 0.1113838E+01 | 0.4718124E+01 | 0.4425089E-01 | 0.2091352E+00 | -0.2743390E+00 | -0.6520385E-01 |
| 162 | -0.065005 | -3.193320 | 3.198874 | 0.2565080E+00 | 0.9201703E+00 | 0.3520178E+01 | 0.7754964E+01 | 0.9721717E-03 | 0.4506904E+00 | -0.6713382E+00 | -0.2206478E+00 |
| 163 | 0.567464 | 2.782189 | 1.819854 | 0.1430289E+00 | 0.6032928E+00 | 0.1157124E+01 | 0.4468120E+01 | 0.9748574E-02 | 0.2128648E+00 | -0.2749064E+00 | -0.6204162E-01 |
| 164 | 0.836987 | -1.971704 | 2.969902 | 0.1434732E+00 | 0.5720552E+00 | 0.1103828E+01 | 0.4736527E+01 | 0.2850673E-01 | 0.2082406E+00 | -0.2734675E+00 | -0.6522685E-01 |
| 165 | 2.953507 | 1.983392 | -0.850451 | 0.1402764E+00 | 0.5566218E+00 | 0.1049125E+01 | 0.4688428E+01 | 0.2570432E-01 | 0.2015070E+00 | -0.2638586E+00 | -0.6235158E-01 |
| 166 | 0.365782 | 0.370555 | -0.377520 | 0.2058145E+00 | 0.7589868E+00 | 0.2493769E+01 | 0.6513866E+01 | 0.4639248E-02 | 0.3324953E+00 | -0.4752438E+00 | -0.1427485E+00 |
| 167 | -4.092025 | 3.958900 | -0.870551 | 0.3272926E+00 | -0.1824683E+01 | 0.6405108E+01 | -0.5870199E+01 | 0.1559641E-02 | 0.1421883E+00 | -0.7405474E+00 | -0.5983591E+00 |
| 168 | -1.805352 | -2.773652 | 0.573339 | 0.1438908E+00 | 0.6080965E+00 | 0.1175502E+01 | 0.4477432E+01 | 0.9050043E-02 | 0.2147957E+00 | -0.2775673E+00 | -0.6277158E-01 |
| 169 | -0.829131 | -1.987929 | -2.985385 | 0.1316250E+00 | 0.5252804E+00 | 0.9168755E+00 | 0.4468061E+01 | 0.2021022E-01 | 0.1853378E+00 | -0.2393555E+00 | -0.5401768E-01 |
| 170 | -0.832468 | -2.969953 | -1.978546 | 0.1462195E+00 | 0.5840776E+00 | 0.1151835E+01 | 0.4787968E+01 | 0.3288017E-01 | 0.2138690E+00 | -0.2817185E+00 | -0.6784957E-01 |
| 171 | -0.577563 | -2.776802 | 1.806210 | 0.1432717E+00 | 0.6048453E+00 | 0.1163254E+01 | 0.4469265E+01 | 0.8054401E-02 | 0.2134415E+00 | -0.2756716E+00 | -0.6223014E-01 |
| 172 | -0.586536 | -1.809084 | 2.788115 | 0.1445273E+00 | 0.6117144E+00 | 0.1189795E+01 | 0.4483812E+01 | 0.8471451E-02 | 0.2162362E+00 | -0.2795439E+00 | -0.6330765E-01 |
| 173 | 1.825878 | -2.790854 | -0.567636 | 0.1394162E+00 | 0.5912543E+00 | 0.1102384E+01 | 0.4368786E+01 | 0.1076247E-01 | 0.2061700E+00 | -0.2645265E+00 | -0.5835645E-01 |
| 174 | 1.980116 | -2.982309 | 0.851052 | 0.1496826E+00 | 0.5992764E+00 | 0.1215636E+01 | 0.4852194E+01 | 0.3160094E-01 | 0.2210380E+00 | -0.2922568E+00 | -0.7121887E-01 |
| 175 | 2.979269 | -1.982660 | 0.847707 | 0.1486349E+00 | 0.5948503E+00 | 0.1196802E+01 | 0.4831404E+01 | 0.3076209E-01 | 0.2188902E+00 | -0.2890677E+00 | -0.7017757E-01 |
| 176 | -2.785881 | -0.576244 | 1.818616 | 0.1428443E+00 | 0.6026121E+00 | 0.1154614E+01 | 0.4463547E+01 | 0.9454559E-02 | 0.2125098E+00 | -0.2743666E+00 | -0.6185679E-01 |
| 177 | 1.974610 | -0.835969 | 2.967952 | 0.1443930E+00 | 0.5758659E+00 | 0.1119532E+01 | 0.4755565E+01 | 0.2953498E-01 | 0.2100846E+00 | -0.2762028E+00 | -0.6611816E-01 |
| 178 | 1.999005 | 0.817444 | -2.980561 | 0.1159020E+00 | 0.4573593E+00 | 0.6782098E+00 | 0.4151205E+01 | 0.2273193E-01 | 0.1553346E+00 | -0.1963293E+00 | -0.4099473E-01 |
| 179 | -1.975529 | -2.959653 | -0.845980 | 0.1405573E+00 | 0.5602972E+00 | 0.1056632E+01 | 0.4673231E+01 | 0.2442650E-01 | 0.2024828E+00 | -0.2648913E+00 | -0.6240849E-01 |
| 180 | -3.211232 | -0.057806 | 3.208630 | 0.2571207E+00 | 0.9182104E+00 | 0.3529593E+01 | 0.7802479E+01 | 0.8923068E-03 | 0.4515483E+00 | -0.6735440E+00 | -0.2219957E+00 |
| 181 | 0.080344 | -3.205225 | -3.188334 | 0.2562048E+00 | 0.9216648E+00 | 0.3519991E+01 | 0.7727145E+01 | 0.2252937E-02 | 0.4503540E+00 | -0.6702918E+00 | -0.2199378E+00 |
| 182 | -2.969718 | -1.965481 | -0.842271 | 0.1429091E+00 | 0.5685415E+00 | 0.1094274E+01 | 0.4734609E+01 | 0.2901154E-01 | 0.2069162E+00 | -0.2716969E+00 | -0.6478079E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -1.690569 | -0.540481 | 0.519933 | 0.8600945E-02 | 0.3566404E-01 | 0.1009792E-02 | 0.6976317E+00 | -0.1440116E+01 | 0.6980689E-02 | -0.5045367E-02 | 0.1935321E-02 |
| 58 | -2.098167 | -1.066938 | -1.316198 | 0.2464724E-01 | 0.9864217E-01 | 0.1337994E-01 | 0.1458247E+01 | -0.4552510E+01 | 0.2243389E-01 | -0.2020723E-01 | 0.2226654E-02 |
| 60 | -2.105695 | 1.004266 | 1.348525 | 0.2684419E-01 | 0.1058834E+00 | 0.1425365E-01 | 0.1566279E+01 | -0.2904993E+01 | 0.2455736E-01 | -0.2264387E-01 | 0.1913495E-02 |
| 63 | -1.751995 | 1.741328 | -1.751684 | 0.1234126E-01 | 0.6239999E-01 | 0.2635871E-02 | 0.7278263E+00 | -0.1276546E+01 | 0.1229235E-01 | -0.8984695E-02 | 0.3307651E-02 |
| 65 | -1.983068 | 1.976334 | 2.011163 | 0.1298231E-01 | 0.6278501E-01 | 0.2328018E-02 | 0.7870651E+00 | -0.1151245E+01 | 0.1252316E-01 | -0.9350075E-02 | 0.3173089E-02 |
| 67 | 1.694802 | -0.558558 | -0.537325 | 0.8211803E-02 | 0.3364714E-01 | 0.9153858E-03 | 0.6845354E+00 | -0.1460126E+01 | 0.6567551E-02 | -0.4723317E-02 | 0.1844234E-02 |
| 70 | -1.249536 | -1.119068 | -2.134510 | 0.2418556E-01 | 0.9654660E-01 | 0.1304260E-01 | 0.1443676E+01 | -0.5344125E+01 | 0.2189868E-01 | -0.1966072E-01 | 0.2237967E-02 |
| 73 | 1.768211 | -1.751412 | -1.764807 | 0.1225237E-01 | 0.6195275E-01 | 0.2556635E-02 | 0.7243016E+00 | -0.1246974E+01 | 0.1219515E-01 | -0.8902103E-02 | 0.3293043E-02 |
| 74 | 1.223017 | -2.094450 | 1.134918 | 0.2436744E-01 | 0.9696904E-01 | 0.1329699E-01 | 0.1455448E+01 | -0.5919422E+01 | 0.2204206E-01 | -0.1984187E-01 | 0.2200196E-02 |
| 78 | -0.587569 | -0.500645 | 1.680936 | 0.8314857E-02 | 0.3447448E-01 | 0.9304689E-03 | 0.6821398E+00 | -0.1424375E+01 | 0.6725598E-02 | -0.4832575E-02 | 0.1893023E-02 |
| 79 | -2.918367 | -0.165001 | -0.153565 | 0.5154514E-02 | 0.2171929E-01 | 0.5061491E-03 | 0.4879931E+00 | -0.2272143E+01 | 0.4061501E-02 | -0.2693179E-02 | 0.1368321E-02 |
| 80 | 0.092693 | 0.116460 | -2.900157 | 0.4797045E-02 | 0.1963322E-01 | 0.4527695E-03 | 0.4788997E+00 | -0.3952852E+01 | 0.3663968E-02 | -0.2419630E-02 | 0.1244337E-02 |
| 81 | -1.686733 | 0.484392 | -0.595674 | 0.9060217E-02 | 0.3889669E-01 | 0.1212397E-02 | 0.6975868E+00 | -0.1449496E+01 | 0.7613357E-02 | -0.5502542E-02 | 0.2110815E-02 |
| 82 | 0.520258 | 1.691055 | 0.535830 | 0.8736445E-02 | 0.3621975E-01 | 0.1046428E-02 | 0.7050593E+00 | -0.1445347E+01 | 0.7100669E-02 | -0.5146402E-02 | 0.1954268E-02 |
| 83 | -0.540248 | -1.679043 | 0.535624 | 0.8753944E-02 | 0.3656231E-01 | 0.1056568E-02 | 0.7007867E+00 | -0.1435104E+01 | 0.7161317E-02 | -0.5182057E-02 | 0.1979260E-02 |
| 85 | 0.016304 | -0.015016 | 2.908127 | 0.4808557E-02 | 0.1965408E-01 | 0.4779154E-03 | 0.4803064E+00 | -0.8502591E+01 | 0.3669013E-02 | -0.2424505E-02 | 0.1244508E-02 |
| 86 | 1.062206 | 2.108850 | -1.317867 | 0.2487457E-01 | 0.9964620E-01 | 0.1349846E-01 | 0.1465813E+01 | -0.4169347E+01 | 0.2269364E-01 | -0.2047574E-01 | 0.2217906E-02 |
| 87 | 0.556465 | -0.526781 | -1.691260 | 0.8808499E-02 | 0.3661007E-01 | 0.1079888E-02 | 0.7071568E+00 | -0.1456724E+01 | 0.7180390E-02 | -0.5208261E-02 | 0.1972129E-02 |
| 89 | 1.988356 | 1.994482 | -2.027641 | 0.1227236E-01 | 0.5780452E-01 | 0.2001981E-02 | 0.7783912E+00 | -0.1168313E+01 | 0.1150886E-01 | -0.8566587E-02 | 0.2942271E-02 |
| 90 | 0.165621 | 2.907715 | -0.163530 | 0.5209209E-02 | 0.2192764E-01 | 0.5101249E-03 | 0.4919347E+00 | -0.2206730E+01 | 0.4104064E-02 | -0.2726218E-02 | 0.1377847E-02 |
| 92 | 1.675939 | 0.540664 | 0.540890 | 0.8905486E-02 | 0.3725411E-01 | 0.1098987E-02 | 0.7077312E+00 | -0.1437341E+01 | 0.7307598E-02 | -0.5301668E-02 | 0.2005930E-02 |
| 97 | 2.902495 | 0.088587 | -0.113246 | 0.4880872E-02 | 0.2011060E-01 | 0.4806871E-03 | 0.4812275E+00 | -0.4366531E+01 | 0.3755007E-02 | -0.2482364E-02 | 0.1272643E-02 |
| 99 | 1.750200 | 1.756504 | 1.753471 | 0.1240207E-01 | 0.6274060E-01 | 0.2619861E-02 | 0.7298293E+00 | -0.1242102E+01 | 0.1236468E-01 | -0.9044211E-02 | 0.3320470E-02 |
| 108 | 0.497135 | 0.591828 | 1.680314 | 0.8290212E-02 | 0.3424217E-01 | 0.9206180E-03 | 0.6833785E+00 | -0.1427291E+01 | 0.6682043E-02 | -0.4803544E-02 | 0.1878499E-02 |
| 109 | -1.992059 | -1.982472 | -2.015911 | 0.1245937E-01 | 0.5882773E-01 | 0.2052443E-02 | 0.7843760E+00 | -0.1154866E+01 | 0.1172725E-01 | -0.8747565E-02 | 0.2979683E-02 |
| 110 | 2.106078 | 1.036269 | -1.334942 | 0.2505546E-01 | 0.1006147E+00 | 0.1365288E-01 | 0.1469340E+01 | -0.3965628E+01 | 0.2292900E-01 | -0.2070433E-01 | 0.2224674E-02 |
| 112 | -1.755711 | -1.754838 | 1.756705 | 0.1242692E-01 | 0.6291342E-01 | 0.2634352E-02 | 0.7302573E+00 | -0.1242375E+01 | 0.1239986E-01 | -0.9071367E-02 | 0.3328494E-02 |
| 116 | -1.182058 | 1.190952 | 2.092241 | 0.2419223E-01 | 0.9613354E-01 | 0.1325964E-01 | 0.1450545E+01 | -0.6822080E+01 | 0.2183251E-01 | -0.1963163E-01 | 0.2200875E-02 |
| 118 | -0.542906 | 0.550993 | -1.696174 | 0.8460176E-02 | 0.3490016E-01 | 0.9990143E-03 | 0.6935611E+00 | -0.1477709E+01 | 0.6825251E-02 | -0.4925463E-02 | 0.1899789E-02 |
| 125 | 0.568472 | -1.683447 | -0.525219 | 0.8506130E-02 | 0.3524473E-01 | 0.9935139E-03 | 0.6930092E+00 | -0.1447795E+01 | 0.6891826E-02 | -0.4972471E-02 | 0.1919356E-02 |
| 126 | -1.213006 | -2.110790 | -1.153261 | 0.2611310E-01 | 0.1063748E+00 | 0.1628240E-01 | 0.1488922E+01 | -0.7399936E+01 | 0.2432845E-01 | -0.2206321E-01 | 0.2265242E-02 |
| 129 | 1.314569 | 1.060684 | -2.130070 | 0.2311932E-01 | 0.9111475E-01 | 0.1129540E-01 | 0.1419001E+01 | -0.4232946E+01 | 0.2057296E-01 | -0.1836723E-01 | 0.2205731E-02 |
| 136 | -0.495599 | 1.681787 | -0.583535 | 0.9257936E-02 | 0.3972953E-01 | 0.1269374E-02 | 0.7079838E+00 | -0.1453930E+01 | 0.7793583E-02 | -0.5654783E-02 | 0.2138800E-02 |
| 137 | -1.002710 | 2.094420 | 1.359667 | 0.2654086E-01 | 0.1041666E+00 | 0.1354725E-01 | 0.1562222E+01 | -0.2731978E+01 | 0.2414158E-01 | -0.2224150E-01 | 0.1900076E-02 |
| 148 | 1.992909 | -1.991931 | 1.991517 | 0.1269605E-01 | 0.6019087E-01 | 0.2171766E-02 | 0.7910370E+00 | -0.1164414E+01 | 0.1201569E-01 | -0.8983673E-02 | 0.3032022E-02 |
| 149 | 1.160012 | -1.176666 | 2.116478 | 0.2581592E-01 | 0.1054563E+00 | 0.1600786E-01 | 0.1473511E+01 | -0.7696347E+01 | 0.2405067E-01 | -0.2173727E-01 | 0.2313401E-02 |
| 154 | 2.094644 | -1.231479 | 1.124117 | 0.2445330E-01 | 0.9723018E-01 | 0.1334291E-01 | 0.1460073E+01 | -0.5766379E+01 | 0.2212016E-01 | -0.1993278E-01 | 0.2187384E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | -1.824745 | 1.818622 | 1.858858 | 0.1271310E-01 | 0.5964502E-01 | 0.1419146E-02 | 0.8000644E+00 | -0.7039927E+00 | 0.1192916E-01 | -0.8947073E-02 | 0.2982091E-02 |
| 62 | 1.134649 | -1.106034 | -1.097135 | 0.4910579E-02 | 0.2001650E-01 | 0.1458342E-03 | 0.4884043E+00 | -0.4281754E-01 | 0.3743422E-02 | -0.2482720E-02 | 0.1260702E-02 |
| 64 | -2.346986 | -0.061502 | -0.046665 | 0.4536636E-02 | 0.1913876E-01 | 0.1753697E-03 | 0.4476333E+00 | -0.3949088E+00 | 0.3546759E-02 | -0.2308826E-02 | 0.1237932E-02 |
| 69 | 0.005274 | 0.028322 | -2.375368 | 0.4319291E-02 | 0.1774055E-01 | 0.1591683E-03 | 0.4449728E+00 | -0.3289770E+00 | 0.3285678E-02 | -0.2136218E-02 | 0.1149460E-02 |
| 72 | -1.110840 | -1.086456 | 1.110260 | 0.4923418E-02 | 0.2020571E-01 | 0.1479542E-03 | 0.4859410E+00 | -0.7446834E-01 | 0.3776734E-02 | -0.2502041E-02 | 0.1274693E-02 |
| 75 | -1.835935 | -1.825469 | -1.862742 | 0.1220327E-01 | 0.5579397E-01 | 0.1233936E-02 | 0.7988888E+00 | -0.7018293E+00 | 0.1115621E-01 | -0.8363929E-02 | 0.2792282E-02 |
| 84 | -0.050059 | 0.051105 | 2.351160 | 0.4242336E-02 | 0.1748726E-01 | 0.1445055E-03 | 0.4380933E+00 | -0.2193723E+00 | 0.3233754E-02 | -0.2095693E-02 | 0.1138061E-02 |
| 94 | 0.039440 | 2.345309 | -0.028711 | 0.4620426E-02 | 0.1944917E-01 | 0.1837267E-03 | 0.4541320E+00 | -0.4034474E+00 | 0.3609549E-02 | -0.2356805E-02 | 0.1252744E-02 |
| 95 | 0.025272 | -2.352678 | 0.006682 | 0.4376993E-02 | 0.1811018E-01 | 0.1595464E-03 | 0.4456394E+00 | -0.2787151E+00 | 0.3354639E-02 | -0.2181733E-02 | 0.1172906E-02 |
| 96 | 1.827566 | 1.827055 | -1.868944 | 0.1198466E-01 | 0.5459435E-01 | 0.1172637E-02 | 0.7922126E+00 | -0.6626957E+00 | 0.1090115E-01 | -0.8153723E-02 | 0.2747432E-02 |
| 103 | 2.355941 | -0.022300 | -0.009641 | 0.4324119E-02 | 0.1786461E-01 | 0.1555241E-03 | 0.4427062E+00 | -0.3010115E+00 | 0.3306967E-02 | -0.2147782E-02 | 0.1159185E-02 |
| 114 | -1.093966 | 1.082622 | -1.158498 | 0.5054633E-02 | 0.2118607E-01 | 0.1635561E-03 | 0.4842230E+00 | -0.2567629E+00 | 0.3958461E-02 | -0.2620404E-02 | 0.1338057E-02 |
| 130 | 1.081412 | 1.111539 | 1.118467 | 0.4974916E-02 | 0.2038465E-01 | 0.1506046E-03 | 0.4901016E+00 | -0.8237445E-01 | 0.3813714E-02 | -0.2531267E-02 | 0.1282448E-02 |
| 153 | 1.821333 | -1.821245 | 1.819657 | 0.1235239E-01 | 0.5642224E-01 | 0.1235565E-02 | 0.8061476E+00 | -0.6624013E+00 | 0.1129890E-01 | -0.8492241E-02 | 0.2806659E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 147 | 1 | 13 | 2.465124 | 2.466153 | 29 |
| 2 | 172 | 1 | 24 | 1.925635 | 1.925999 | 23 |
| 3 | 171 | 1 | 26 | 1.929408 | 1.929775 | 23 |
| 4 | 164 | 1 | 33 | 1.939430 | 1.940081 | 23 |
| 5 | 151 | 1 | 39 | 1.946963 | 1.947651 | 26 |
| 6 | 162 | 1 | 41 | 1.718985 | 1.718987 | 20 |
| 7 | 150 | 2 | 14 | 2.452794 | 2.453812 | 29 |
| 8 | 146 | 2 | 21 | 1.926842 | 1.927301 | 25 |
| 9 | 145 | 2 | 28 | 1.915264 | 1.915652 | 25 |
| 10 | 169 | 2 | 36 | 1.973398 | 1.974071 | 23 |
| 11 | 170 | 2 | 37 | 1.931954 | 1.932600 | 23 |
| 12 | 181 | 2 | 42 | 1.719388 | 1.719389 | 21 |
| 13 | 121 | 3 | 15 | 2.475903 | 2.476920 | 29 |
| 14 | 139 | 3 | 23 | 1.939295 | 1.939896 | 23 |
| 15 | 119 | 3 | 25 | 2.029706 | 2.030233 | 24 |
| 16 | 140 | 3 | 34 | 1.886961 | 1.887644 | 26 |
| 17 | 93 | 3 | 40 | 1.936487 | 1.937319 | 27 |
| 18 | 122 | 3 | 43 | 1.708822 | 1.708831 | 20 |
| 19 | 91 | 4 | 16 | 2.509062 | 2.509982 | 29 |
| 20 | 124 | 4 | 22 | 1.923085 | 1.923502 | 26 |
| 21 | 163 | 4 | 27 | 1.930258 | 1.930626 | 23 |
| 22 | 138 | 4 | 35 | 1.934457 | 1.935098 | 23 |
| 23 | 120 | 4 | 38 | 1.947351 | 1.947786 | 24 |
| 24 | 123 | 4 | 44 | 1.717841 | 1.717845 | 22 |
| 25 | 152 | 5 | 13 | 2.521743 | 2.522653 | 29 |
| 26 | 155 | 5 | 18 | 1.946048 | 1.946485 | 25 |
| 27 | 173 | 5 | 28 | 1.939359 | 1.939724 | 23 |
| 28 | 175 | 5 | 29 | 1.924679 | 1.925308 | 23 |
| 29 | 174 | 5 | 39 | 1.921830 | 1.922449 | 23 |
| 30 | 131 | 5 | 45 | 1.718121 | 1.718128 | 22 |
| 31 | 98 | 6 | 15 | 2.443707 | 2.444815 | 28 |
| 32 | 132 | 6 | 20 | 1.926940 | 1.927311 | 23 |
| 33 | 100 | 6 | 27 | 1.927382 | 1.927749 | 23 |
| 34 | 165 | 6 | 31 | 1.949484 | 1.950121 | 23 |
| 35 | 101 | 6 | 40 | 1.941780 | 1.942437 | 23 |
| 36 | 156 | 6 | 46 | 1.720051 | 1.720056 | 24 |
| 37 | 128 | 7 | 16 | 2.345722 | 2.346683 | 27 |
| 38 | 66 | 7 | 19 | 1.857908 | 1.858495 | 23 |
| 39 | 160 | 7 | 25 | 1.858653 | 1.859210 | 22 |
| 40 | 68 | 7 | 32 | 1.938761 | 1.939607 | 25 |
| 41 | 59 | 7 | 38 | 1.928185 | 1.928987 | 23 |
| 42 | 159 | 7 | 47 | 1.854018 | 1.855732 | 23 |
| 43 | 71 | 8 | 14 | 2.464300 | 2.465342 | 29 |
| 44 | 111 | 8 | 17 | 1.926075 | 1.926492 | 25 |
| 45 | 168 | 8 | 26 | 1.927657 | 1.928031 | 23 |
| 46 | 182 | 8 | 30 | 1.941494 | 1.942151 | 23 |
| 47 | 179 | 8 | 37 | 1.947733 | 1.948386 | 23 |
| 48 | 55 | 8 | 48 | 1.719476 | 1.719478 | 21 |
| 49 | 76 | 9 | 14 | 2.484235 | 2.485214 | 29 |
| 50 | 144 | 9 | 19 | 2.027631 | 2.028134 | 24 |
| 51 | 113 | 9 | 23 | 1.924084 | 1.924694 | 25 |
| 52 | 57 | 9 | 30 | 1.937524 | 1.938372 | 23 |
| 53 | 134 | 9 | 36 | 1.902862 | 1.903583 | 23 |
| 54 | 133 | 9 | 49 | 1.707906 | 1.707914 | 20 |
| 55 | 115 | 10 | 16 | 2.499530 | 2.500468 | 29 |
| 56 | 176 | 10 | 17 | 1.930644 | 1.931015 | 23 |
| 57 | 135 | 10 | 24 | 1.927652 | 1.928021 | 23 |
| 58 | 161 | 10 | 32 | 1.938242 | 1.938672 | 23 |
| 59 | 117 | 10 | 35 | 1.938017 | 1.938692 | 25 |
| 60 | 180 | 10 | 50 | 1.718101 | 1.718106 | 21 |
| 61 | 141 | 11 | 13 | 2.461386 | 2.462428 | 29 |
| 62 | 142 | 11 | 20 | 1.930655 | 1.931073 | 26 |
| 63 | 157 | 11 | 22 | 1.930076 | 1.930441 | 23 |
| 64 | 104 | 11 | 29 | 1.944763 | 1.945410 | 23 |
| 65 | 177 | 11 | 33 | 1.936886 | 1.937532 | 23 |
| 66 | 107 | 11 | 51 | 1.718918 | 1.718924 | 24 |
| 67 | 105 | 12 | 15 | 2.487919 | 2.488882 | 29 |
| 68 | 102 | 12 | 18 | 1.909628 | 1.910123 | 23 |
| 69 | 158 | 12 | 21 | 1.938092 | 1.938621 | 23 |
| 70 | 143 | 12 | 31 | 1.936402 | 1.937261 | 25 |
| 71 | 178 | 12 | 34 | 2.002197 | 2.003074 | 23 |
| 72 | 106 | 12 | 52 | 1.708556 | 1.708564 | 22 |
| 73 | 127 | 13 | 53 | 1.554797 | 1.554805 | 20 |
| 74 | 88 | 14 | 53 | 1.553302 | 1.553320 | 22 |
| 75 | 166 | 15 | 53 | 1.549360 | 1.549379 | 21 |
| 76 | 77 | 16 | 53 | 1.569115 | 1.569170 | 22 |
| 77 | 167 | 47 | 54 | 0.981525 | 0.981814 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 59677.79 |
| System | 443.84 |
| Elapsed | 61136.45 |
Report data
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