GENERAL INFO
| Title: | /PMoW P01Mo02W09O39-0H-iso-484 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115021 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O39PW9 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| 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 | 0.76 |
| System | 0.02 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
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 | -372.4671 | eV |
| Kinetic Energy | 402.6316 | eV |
| Coulomb (Steric+OrbInt) Energy | -31.7983 | eV |
| XC Energy | -395.6367 | eV |
| Solvation | -58.4740 | eV |
| Total Bonding Energy | -455.7446 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000067940 |
| Orthogonalized Fragments: | 0.00047772487564 |
| SCF: | 0.00032184790840 |
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 |
|---|---|---|---|
| -0.12991432 | 2.99569913 | 0.00000000 | 2.99851480 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.05377628 | -3.93790267 | -0.00000000 | 10.42596436 | -0.00000000 | 7.62781192 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.649915 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.320 | 41.555 | 226.792 | 317.667 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 120.333 | 122.110 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 211.645 | 217.606 | |
| G (kJ.mol-1 // kcal.mol-1) | -43855.5 // -10481.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.107302 | 0.012649 | 3.546884 |
| W | 0.107302 | 0.012649 | -3.546884 |
| W | -0.114659 | 3.594803 | 0.000000 |
| W | 2.520627 | -1.853808 | 1.841447 |
| W | 2.589485 | 1.748332 | -1.873645 |
| W | -2.490415 | -2.055840 | 1.708516 |
| W | -2.490415 | -2.055840 | -1.708516 |
| W | 2.589485 | 1.748332 | 1.873645 |
| W | 2.520627 | -1.853808 | -1.841447 |
| P | -0.075629 | -0.067778 | 0.000000 |
| Mo | -2.583272 | 1.843632 | -1.734073 |
| Mo | -2.583272 | 1.843632 | 1.734073 |
| O | 0.856997 | -0.081795 | 1.265149 |
| O | -1.021228 | -1.299524 | 0.000000 |
| O | 0.856997 | -0.081795 | -1.265149 |
| O | -0.895533 | 1.268745 | 0.000000 |
| O | -3.030686 | 0.089003 | 1.616215 |
| O | 3.063491 | -1.598628 | 0.000000 |
| O | -3.030686 | 0.089003 | -1.616215 |
| O | 3.081516 | 1.750873 | 0.000000 |
| O | 1.398366 | -3.155688 | -1.512673 |
| O | 1.163916 | 2.951183 | 1.305740 |
| O | -1.162604 | -1.285953 | -2.923299 |
| O | -1.146909 | 1.356689 | 2.971796 |
| O | -1.146909 | 1.356689 | -2.971796 |
| O | -1.162604 | -1.285953 | 2.923299 |
| O | 1.163916 | 2.951183 | -1.305740 |
| O | 1.398366 | -3.155688 | 1.512673 |
| O | 3.395279 | 0.099472 | 2.109770 |
| O | -3.421365 | -2.141972 | 0.000000 |
| O | 3.395279 | 0.099472 | -2.109770 |
| O | -3.397982 | 2.253691 | 0.000000 |
| O | 1.479680 | 1.388059 | 3.440770 |
| O | 1.534694 | -1.281553 | -3.467786 |
| O | -1.465624 | 3.489859 | 1.344055 |
| O | -1.795201 | -3.664782 | -1.667622 |
| O | -1.795201 | -3.664782 | 1.667622 |
| O | -1.465624 | 3.489859 | -1.344055 |
| O | 1.534694 | -1.281553 | 3.467786 |
| O | 1.479680 | 1.388059 | -3.440770 |
| O | -0.194709 | 0.003740 | 5.265595 |
| O | 3.905247 | -2.681275 | -2.540462 |
| O | -0.194709 | 0.003740 | -5.265595 |
| O | 0.219197 | 5.311580 | 0.000000 |
| O | 3.905247 | -2.681275 | 2.540462 |
| O | 3.754128 | 2.861546 | -2.546658 |
| O | -3.767872 | 2.529268 | -2.813961 |
| O | -3.857731 | -2.286233 | 2.790801 |
| O | -3.857731 | -2.286233 | -2.790801 |
| O | -3.767872 | 2.529268 | 2.813961 |
| O | 3.754128 | 2.861546 | 2.546658 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 51 |
| 3,-1 | 73 |
| 3,+1 | 35 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.107302 | 0.012649 | 3.546884 | 0.4361414E+07 |
| 2 | 0.107302 | 0.012649 | -3.546884 | 0.4361414E+07 |
| 3 | -0.114659 | 3.594803 | 0.000000 | 0.4361415E+07 |
| 4 | 2.520627 | -1.853808 | 1.841447 | 0.4361415E+07 |
| 5 | 2.589485 | 1.748332 | -1.873645 | 0.4361415E+07 |
| 6 | -2.490415 | -2.055840 | 1.708516 | 0.4361415E+07 |
| 7 | -2.490415 | -2.055840 | -1.708516 | 0.4361415E+07 |
| 8 | 2.589485 | 1.748332 | 1.873645 | 0.4361415E+07 |
| 9 | 2.520627 | -1.853808 | -1.841447 | 0.4361415E+07 |
| 10 | -0.075629 | -0.067778 | 0.000000 | 0.2439570E+04 |
| 11 | -2.583272 | 1.843632 | -1.734073 | 0.1240650E+06 |
| 12 | -2.583272 | 1.843632 | 1.734073 | 0.1240650E+06 |
| 13 | 0.856997 | -0.081795 | 1.265149 | 0.3187890E+03 |
| 14 | -1.021228 | -1.299524 | 0.000000 | 0.3187672E+03 |
| 15 | 0.856997 | -0.081795 | -1.265149 | 0.3187890E+03 |
| 16 | -0.895533 | 1.268745 | 0.000000 | 0.3187847E+03 |
| 17 | -3.030686 | 0.089003 | 1.616215 | 0.3191363E+03 |
| 18 | 3.063491 | -1.598628 | 0.000000 | 0.3188106E+03 |
| 19 | -3.030686 | 0.089003 | -1.616215 | 0.3191363E+03 |
| 20 | 3.081516 | 1.750873 | 0.000000 | 0.3188439E+03 |
| 21 | 1.398366 | -3.155688 | -1.512673 | 0.3193254E+03 |
| 22 | 1.163916 | 2.951183 | 1.305740 | 0.3188683E+03 |
| 23 | -1.162604 | -1.285953 | -2.923299 | 0.3188282E+03 |
| 24 | -1.146909 | 1.356689 | 2.971796 | 0.3189257E+03 |
| 25 | -1.146909 | 1.356689 | -2.971796 | 0.3189257E+03 |
| 26 | -1.162604 | -1.285953 | 2.923299 | 0.3188282E+03 |
| 27 | 1.163916 | 2.951183 | -1.305740 | 0.3188683E+03 |
| 28 | 1.398366 | -3.155688 | 1.512673 | 0.3193254E+03 |
| 29 | 3.395279 | 0.099472 | 2.109770 | 0.3190098E+03 |
| 30 | -3.421365 | -2.141972 | 0.000000 | 0.3188833E+03 |
| 31 | 3.395279 | 0.099472 | -2.109770 | 0.3190098E+03 |
| 32 | -3.397982 | 2.253691 | 0.000000 | 0.3190431E+03 |
| 33 | 1.479680 | 1.388059 | 3.440770 | 0.3189175E+03 |
| 34 | 1.534694 | -1.281553 | -3.467786 | 0.3189140E+03 |
| 35 | -1.465624 | 3.489859 | 1.344055 | 0.3189978E+03 |
| 36 | -1.795201 | -3.664782 | -1.667622 | 0.3192709E+03 |
| 37 | -1.795201 | -3.664782 | 1.667622 | 0.3192709E+03 |
| 38 | -1.465624 | 3.489859 | -1.344055 | 0.3189978E+03 |
| 39 | 1.534694 | -1.281553 | 3.467786 | 0.3189140E+03 |
| 40 | 1.479680 | 1.388059 | -3.440770 | 0.3189176E+03 |
| 41 | -0.194709 | 0.003740 | 5.265595 | 0.3192846E+03 |
| 42 | 3.905247 | -2.681275 | -2.540462 | 0.3192250E+03 |
| 43 | -0.194709 | 0.003740 | -5.265595 | 0.3192847E+03 |
| 44 | 0.219197 | 5.311580 | 0.000000 | 0.3192609E+03 |
| 45 | 3.905247 | -2.681275 | 2.540462 | 0.3192250E+03 |
| 46 | 3.754128 | 2.861546 | -2.546658 | 0.3192712E+03 |
| 47 | -3.767872 | 2.529268 | -2.813961 | 0.3193832E+03 |
| 48 | -3.857731 | -2.286233 | 2.790801 | 0.3192292E+03 |
| 49 | -3.857731 | -2.286233 | -2.790801 | 0.3192292E+03 |
| 50 | -3.767872 | 2.529268 | 2.813961 | 0.3193831E+03 |
| 51 | 3.754128 | 2.861546 | 2.546658 | 0.3192712E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | -3.229301 | -2.179450 | -2.292283 | 0.2305890E+00 | 0.8499804E+00 | 0.2866408E+01 | 0.7029676E+01 | 0.2122319E-01 | 0.3906254E+00 | -0.5687556E+00 | -0.1781303E+00 |
| 54 | -1.782687 | -1.635221 | -2.341509 | 0.1331513E+00 | 0.5572238E+00 | 0.9895821E+00 | 0.4293644E+01 | 0.1406123E-01 | 0.1925590E+00 | -0.2458121E+00 | -0.5325305E-01 |
| 55 | -1.782687 | -1.635221 | 2.341509 | 0.1331513E+00 | 0.5572238E+00 | 0.9895821E+00 | 0.4293644E+01 | 0.1406123E-01 | 0.1925590E+00 | -0.2458121E+00 | -0.5325305E-01 |
| 57 | -3.229301 | -2.179450 | 2.292283 | 0.2305890E+00 | 0.8499804E+00 | 0.2866408E+01 | 0.7029676E+01 | 0.2122319E-01 | 0.3906254E+00 | -0.5687556E+00 | -0.1781303E+00 |
| 58 | -2.967037 | -2.093794 | -0.792409 | 0.1411705E+00 | 0.5450673E+00 | 0.1041459E+01 | 0.4838784E+01 | 0.3912936E-01 | 0.2007388E+00 | -0.2652108E+00 | -0.6447200E-01 |
| 59 | -1.721584 | -1.635792 | -0.839760 | 0.4823157E-01 | 0.1913239E+00 | 0.9379545E-01 | 0.2301775E+01 | 0.1964738E-01 | 0.5023667E-01 | -0.5264237E-01 | -0.2405701E-02 |
| 60 | -1.721584 | -1.635792 | 0.839760 | 0.4823157E-01 | 0.1913239E+00 | 0.9379545E-01 | 0.2301775E+01 | 0.1964738E-01 | 0.5023667E-01 | -0.5264237E-01 | -0.2405701E-02 |
| 61 | -2.967037 | -2.093794 | 0.792409 | 0.1411705E+00 | 0.5450673E+00 | 0.1041459E+01 | 0.4838784E+01 | 0.3912936E-01 | 0.2007388E+00 | -0.2652108E+00 | -0.6447200E-01 |
| 63 | -2.804525 | 0.906466 | 1.668125 | 0.1830121E+00 | 0.7416203E+00 | 0.1865317E+01 | 0.5481479E+01 | 0.2912038E-01 | 0.2929857E+00 | -0.4005664E+00 | -0.1075807E+00 |
| 64 | -2.804525 | 0.906466 | -1.668125 | 0.1830121E+00 | 0.7416203E+00 | 0.1865317E+01 | 0.5481479E+01 | 0.2912038E-01 | 0.2929857E+00 | -0.4005664E+00 | -0.1075807E+00 |
| 66 | -2.759497 | -0.926277 | -1.654737 | 0.7105588E-01 | 0.2952735E+00 | 0.2424944E+00 | 0.2844824E+01 | 0.5358994E-02 | 0.8421229E-01 | -0.9460622E-01 | -0.1039393E-01 |
| 69 | -2.759497 | -0.926277 | 1.654737 | 0.7105588E-01 | 0.2952735E+00 | 0.2424944E+00 | 0.2844824E+01 | 0.5358994E-02 | 0.8421229E-01 | -0.9460622E-01 | -0.1039393E-01 |
| 80 | -0.834666 | 3.520108 | -0.713102 | 0.1562767E+00 | 0.6155639E+00 | 0.1312491E+01 | 0.5075716E+01 | 0.4255002E-01 | 0.2327785E+00 | -0.3116659E+00 | -0.7888748E-01 |
| 81 | -0.834666 | 3.520108 | 0.713102 | 0.1562767E+00 | 0.6155639E+00 | 0.1312491E+01 | 0.5075716E+01 | 0.4255002E-01 | 0.2327785E+00 | -0.3116659E+00 | -0.7888748E-01 |
| 86 | 0.065178 | 4.522143 | -0.000000 | 0.2365441E+00 | 0.8638553E+00 | 0.3004615E+01 | 0.7217037E+01 | 0.7157874E-03 | 0.4037457E+00 | -0.5915276E+00 | -0.1877819E+00 |
| 100 | 3.268358 | -2.300966 | -2.219397 | 0.2311497E+00 | 0.8422980E+00 | 0.2855699E+01 | 0.7122561E+01 | 0.1741390E-01 | 0.3903546E+00 | -0.5701347E+00 | -0.1797801E+00 |
| 101 | -0.194600 | -3.370791 | -1.585532 | 0.4641033E-02 | 0.1785058E-01 | 0.5904909E-03 | 0.4984848E+00 | 0.1429924E+00 | 0.3345857E-02 | -0.2229069E-02 | 0.1116788E-02 |
| 102 | -0.194600 | -3.370791 | 1.585532 | 0.4641033E-02 | 0.1785058E-01 | 0.5904909E-03 | 0.4984848E+00 | 0.1429924E+00 | 0.3345857E-02 | -0.2229069E-02 | 0.1116788E-02 |
| 104 | -1.820305 | 1.577009 | 2.373928 | 0.1266141E+00 | 0.5229531E+00 | 0.8598478E+00 | 0.4206818E+01 | 0.8879727E-02 | 0.1788242E+00 | -0.2269101E+00 | -0.4808593E-01 |
| 105 | -1.820305 | 1.577009 | -2.373928 | 0.1266141E+00 | 0.5229531E+00 | 0.8598478E+00 | 0.4206818E+01 | 0.8879727E-02 | 0.1788242E+00 | -0.2269101E+00 | -0.4808593E-01 |
| 106 | -1.709645 | 1.528749 | -0.852827 | 0.3613547E-01 | 0.1462671E+00 | 0.4884172E-01 | 0.1860756E+01 | 0.2257272E-01 | 0.3571815E-01 | -0.3486953E-01 | 0.8486179E-03 |
| 108 | -1.709645 | 1.528749 | 0.852827 | 0.3613547E-01 | 0.1462671E+00 | 0.4884172E-01 | 0.1860756E+01 | 0.2257272E-01 | 0.3571815E-01 | -0.3486953E-01 | 0.8486179E-03 |
| 113 | 0.867578 | -0.672573 | -3.483783 | 0.1475837E+00 | 0.5926668E+00 | 0.1173091E+01 | 0.4792180E+01 | 0.5838274E-01 | 0.2171181E+00 | -0.2860694E+00 | -0.6895136E-01 |
| 116 | 0.867578 | -0.672573 | 3.483783 | 0.1475837E+00 | 0.5926668E+00 | 0.1173091E+01 | 0.4792180E+01 | 0.5838274E-01 | 0.2171181E+00 | -0.2860694E+00 | -0.6895136E-01 |
| 117 | 0.468237 | -0.034296 | -2.356390 | 0.4611660E-01 | 0.1824272E+00 | 0.8249676E-01 | 0.2240194E+01 | 0.1269436E-01 | 0.4743255E-01 | -0.4925830E-01 | -0.1825746E-02 |
| 118 | 0.468237 | -0.034296 | 2.356390 | 0.4611660E-01 | 0.1824272E+00 | 0.8249676E-01 | 0.2240194E+01 | 0.1269436E-01 | 0.4743255E-01 | -0.4925830E-01 | -0.1825746E-02 |
| 119 | 1.657045 | -0.951952 | -1.524103 | 0.3686989E-01 | 0.1408514E+00 | 0.4700792E-01 | 0.1998198E+01 | 0.3326998E-01 | 0.3520227E-01 | -0.3519169E-01 | 0.1057530E-04 |
| 120 | 1.657045 | -0.951952 | 1.524103 | 0.3686989E-01 | 0.1408514E+00 | 0.4700792E-01 | 0.1998198E+01 | 0.3326998E-01 | 0.3520227E-01 | -0.3519169E-01 | 0.1057530E-04 |
| 122 | 1.827224 | 2.376529 | -1.559677 | 0.1368567E+00 | 0.5781864E+00 | 0.1047523E+01 | 0.4331670E+01 | 0.8910021E-02 | 0.2007191E+00 | -0.2568916E+00 | -0.5617249E-01 |
| 124 | 1.827224 | 2.376529 | 1.559677 | 0.1368567E+00 | 0.5781864E+00 | 0.1047523E+01 | 0.4331670E+01 | 0.8910021E-02 | 0.2007191E+00 | -0.2568916E+00 | -0.5617249E-01 |
| 127 | 3.219329 | 2.349745 | -2.237940 | 0.2385816E+00 | 0.8558410E+00 | 0.3017473E+01 | 0.7389501E+01 | 0.7353644E-02 | 0.4061501E+00 | -0.5983399E+00 | -0.1921898E+00 |
| 128 | 3.219329 | 2.349745 | 2.237940 | 0.2385816E+00 | 0.8558410E+00 | 0.3017473E+01 | 0.7389501E+01 | 0.7353644E-02 | 0.4061501E+00 | -0.5983399E+00 | -0.1921898E+00 |
| 129 | -2.113925 | -2.924199 | 1.686002 | 0.2334228E+00 | 0.8928621E+00 | 0.3018970E+01 | 0.6829687E+01 | 0.1089140E-01 | 0.4028924E+00 | -0.5825693E+00 | -0.1796769E+00 |
| 130 | -2.113925 | -2.924199 | -1.686002 | 0.2334228E+00 | 0.8928622E+00 | 0.3018970E+01 | 0.6829687E+01 | 0.1089140E-01 | 0.4028924E+00 | -0.5825693E+00 | -0.1796769E+00 |
| 131 | -1.983237 | 2.695094 | 1.515670 | 0.1094040E+00 | 0.4354847E+00 | 0.5969086E+00 | 0.3960003E+01 | 0.2079029E-01 | 0.1444358E+00 | -0.1800005E+00 | -0.3556464E-01 |
| 133 | -0.562359 | 0.718846 | 3.224265 | 0.1456226E+00 | 0.6057305E+00 | 0.1181293E+01 | 0.4585446E+01 | 0.1372336E-01 | 0.2166861E+00 | -0.2819396E+00 | -0.6525349E-01 |
| 134 | -0.562359 | 0.718846 | -3.224265 | 0.1456226E+00 | 0.6057305E+00 | 0.1181293E+01 | 0.4585446E+01 | 0.1372336E-01 | 0.2166861E+00 | -0.2819396E+00 | -0.6525349E-01 |
| 135 | 0.566184 | 3.237950 | 0.686070 | 0.1412173E+00 | 0.5912080E+00 | 0.1117704E+01 | 0.4463607E+01 | 0.1317223E-01 | 0.2084897E+00 | -0.2691774E+00 | -0.6068767E-01 |
| 136 | 1.476566 | -3.069823 | 0.000000 | 0.7462940E-02 | 0.3069027E-01 | 0.1585923E-02 | 0.6399250E+00 | 0.6426216E+00 | 0.5933356E-02 | -0.4194145E-02 | 0.1739211E-02 |
| 137 | 1.912828 | -2.555945 | -1.664454 | 0.2359420E+00 | 0.9059566E+00 | 0.3105805E+01 | 0.6852481E+01 | 0.1504359E-01 | 0.4096615E+00 | -0.5928339E+00 | -0.1831724E+00 |
| 138 | 1.912828 | -2.555945 | 1.664454 | 0.2359420E+00 | 0.9059567E+00 | 0.3105806E+01 | 0.6852480E+01 | 0.1504359E-01 | 0.4096616E+00 | -0.5928339E+00 | -0.1831724E+00 |
| 139 | 1.991142 | -1.535394 | -2.691218 | 0.1281586E+00 | 0.4971192E+00 | 0.8452912E+00 | 0.4515775E+01 | 0.2218945E-01 | 0.1763898E+00 | -0.2284998E+00 | -0.5211001E-01 |
| 140 | 1.991142 | -1.535394 | 2.691218 | 0.1281586E+00 | 0.4971192E+00 | 0.8452912E+00 | 0.4515775E+01 | 0.2218945E-01 | 0.1763898E+00 | -0.2284998E+00 | -0.5211001E-01 |
| 141 | -0.406066 | 0.473253 | 0.000000 | 0.1981651E+00 | 0.6716910E+00 | 0.2095421E+01 | 0.6910172E+01 | 0.8082624E-02 | 0.3053444E+00 | -0.4427660E+00 | -0.1374216E+00 |
| 142 | -0.462937 | -0.564215 | 0.000000 | 0.2040706E+00 | 0.7331643E+00 | 0.2349111E+01 | 0.6648330E+01 | 0.3727557E-01 | 0.3252906E+00 | -0.4672902E+00 | -0.1419996E+00 |
| 143 | -0.569220 | -0.671044 | 3.200431 | 0.1463937E+00 | 0.6225282E+00 | 0.1222222E+01 | 0.4501161E+01 | 0.1712992E-01 | 0.2205089E+00 | -0.2853857E+00 | -0.6487681E-01 |
| 144 | 0.837915 | 0.738874 | -3.470096 | 0.1413514E+00 | 0.5609718E+00 | 0.1059484E+01 | 0.4711642E+01 | 0.3779780E-01 | 0.2036244E+00 | -0.2670059E+00 | -0.6338145E-01 |
| 145 | 0.837915 | 0.738874 | 3.470096 | 0.1413514E+00 | 0.5609718E+00 | 0.1059484E+01 | 0.4711642E+01 | 0.3779780E-01 | 0.2036244E+00 | -0.2670059E+00 | -0.6338145E-01 |
| 146 | 1.693379 | 0.813079 | -1.548297 | 0.3009207E-01 | 0.1128485E+00 | 0.2721131E-01 | 0.1777750E+01 | 0.6566457E-01 | 0.2716711E-01 | -0.2612208E-01 | 0.1045023E-02 |
| 147 | 1.693379 | 0.813079 | 1.548297 | 0.3009207E-01 | 0.1128485E+00 | 0.2721131E-01 | 0.1777750E+01 | 0.6566457E-01 | 0.2716711E-01 | -0.2612208E-01 | 0.1045023E-02 |
| 148 | 2.834053 | 1.748067 | -0.873566 | 0.1407986E+00 | 0.5895519E+00 | 0.1110517E+01 | 0.4454047E+01 | 0.1450521E-01 | 0.2076708E+00 | -0.2679537E+00 | -0.6028284E-01 |
| 149 | 2.834053 | 1.748067 | 0.873566 | 0.1407986E+00 | 0.5895519E+00 | 0.1110517E+01 | 0.4454047E+01 | 0.1450521E-01 | 0.2076708E+00 | -0.2679537E+00 | -0.6028284E-01 |
| 150 | 3.006071 | 0.857545 | -1.993796 | 0.1811620E+00 | 0.7129177E+00 | 0.1799963E+01 | 0.5606421E+01 | 0.4558673E-01 | 0.2853578E+00 | -0.3924862E+00 | -0.1071284E+00 |
| 151 | 3.006071 | 0.857545 | 1.993796 | 0.1811620E+00 | 0.7129177E+00 | 0.1799963E+01 | 0.5606421E+01 | 0.4558673E-01 | 0.2853578E+00 | -0.3924862E+00 | -0.1071284E+00 |
| 152 | 2.965198 | -0.819819 | -1.975145 | 0.8394716E-01 | 0.3405345E+00 | 0.3399953E+00 | 0.3256832E+01 | 0.1908524E-02 | 0.1029667E+00 | -0.1207999E+00 | -0.1783311E-01 |
| 153 | 2.965198 | -0.819819 | 1.975145 | 0.8394716E-01 | 0.3405345E+00 | 0.3399953E+00 | 0.3256832E+01 | 0.1908524E-02 | 0.1029667E+00 | -0.1207999E+00 | -0.1783311E-01 |
| 154 | -0.493130 | 2.382904 | 0.000000 | 0.4053275E-01 | 0.1602305E+00 | 0.6065548E-01 | 0.2056892E+01 | 0.1271585E-01 | 0.4043745E-01 | -0.4081728E-01 | -0.3798275E-03 |
| 155 | -3.215794 | 2.210228 | -2.310181 | 0.2239242E+00 | 0.8065489E+00 | 0.2633612E+01 | 0.7054791E+01 | 0.7304658E-02 | 0.3715096E+00 | -0.5413819E+00 | -0.1698723E+00 |
| 156 | -3.215794 | 2.210228 | 2.310181 | 0.2239242E+00 | 0.8065489E+00 | 0.2633612E+01 | 0.7054791E+01 | 0.7304658E-02 | 0.3715096E+00 | -0.5413819E+00 | -0.1698723E+00 |
| 157 | -0.055099 | 0.007715 | 4.475420 | 0.2389107E+00 | 0.8789448E+00 | 0.3085237E+01 | 0.7211810E+01 | 0.1603317E-02 | 0.4106068E+00 | -0.6014773E+00 | -0.1908706E+00 |
| 158 | -0.055099 | 0.007715 | -4.475420 | 0.2389107E+00 | 0.8789448E+00 | 0.3085237E+01 | 0.7211810E+01 | 0.1603317E-02 | 0.4106068E+00 | -0.6014773E+00 | -0.1908706E+00 |
| 159 | 0.299051 | -0.074305 | 0.512806 | 0.1966215E+00 | 0.6529084E+00 | 0.2037173E+01 | 0.7016909E+01 | 0.4536337E-02 | 0.2997097E+00 | -0.4361923E+00 | -0.1364826E+00 |
| 160 | 0.299051 | -0.074305 | -0.512806 | 0.1966215E+00 | 0.6529084E+00 | 0.2037173E+01 | 0.7016909E+01 | 0.4536337E-02 | 0.2997097E+00 | -0.4361923E+00 | -0.1364826E+00 |
| 161 | 2.793475 | -1.718512 | -0.858500 | 0.1413773E+00 | 0.5790513E+00 | 0.1100986E+01 | 0.4565927E+01 | 0.7870845E-02 | 0.2066713E+00 | -0.2685798E+00 | -0.6190848E-01 |
| 162 | 2.793475 | -1.718512 | 0.858500 | 0.1413773E+00 | 0.5790513E+00 | 0.1100986E+01 | 0.4565927E+01 | 0.7870845E-02 | 0.2066713E+00 | -0.2685798E+00 | -0.6190848E-01 |
| 163 | -2.993121 | 2.053324 | -0.811441 | 0.1295328E+00 | 0.5040573E+00 | 0.8520811E+00 | 0.4533494E+01 | 0.4623678E-01 | 0.1792238E+00 | -0.2324332E+00 | -0.5320942E-01 |
| 164 | -2.993121 | 2.053324 | 0.811441 | 0.1295328E+00 | 0.5040573E+00 | 0.8520811E+00 | 0.4533494E+01 | 0.4623678E-01 | 0.1792238E+00 | -0.2324332E+00 | -0.5320942E-01 |
| 165 | -0.569220 | -0.671044 | -3.200431 | 0.1463937E+00 | 0.6225282E+00 | 0.1222222E+01 | 0.4501161E+01 | 0.1712992E-01 | 0.2205089E+00 | -0.2853857E+00 | -0.6487681E-01 |
| 166 | 3.268358 | -2.300966 | 2.219397 | 0.2311497E+00 | 0.8422980E+00 | 0.2855699E+01 | 0.7122561E+01 | 0.1741390E-01 | 0.3903546E+00 | -0.5701347E+00 | -0.1797801E+00 |
| 168 | 1.988675 | 1.546065 | 2.693299 | 0.1384699E+00 | 0.5480174E+00 | 0.1013026E+01 | 0.4660270E+01 | 0.2710292E-01 | 0.1977491E+00 | -0.2584939E+00 | -0.6074477E-01 |
| 169 | 1.988675 | 1.546065 | -2.693299 | 0.1384699E+00 | 0.5480174E+00 | 0.1013026E+01 | 0.4660270E+01 | 0.2710292E-01 | 0.1977491E+00 | -0.2584939E+00 | -0.6074477E-01 |
| 170 | -1.983237 | 2.695094 | -1.515670 | 0.1094040E+00 | 0.4354847E+00 | 0.5969086E+00 | 0.3960003E+01 | 0.2079029E-01 | 0.1444358E+00 | -0.1800005E+00 | -0.3556464E-01 |
| 171 | 0.566184 | 3.237950 | -0.686070 | 0.1412173E+00 | 0.5912080E+00 | 0.1117704E+01 | 0.4463607E+01 | 0.1317223E-01 | 0.2084897E+00 | -0.2691774E+00 | -0.6068767E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -0.605306 | -0.842134 | -1.530264 | 0.9472047E-02 | 0.4077537E-01 | 0.1332128E-02 | 0.7166191E+00 | -0.1450367E+01 | 0.8013411E-02 | -0.5832981E-02 | 0.2180430E-02 |
| 56 | -0.605306 | -0.842134 | 1.530264 | 0.9472047E-02 | 0.4077537E-01 | 0.1332128E-02 | 0.7166191E+00 | -0.1450367E+01 | 0.8013411E-02 | -0.5832981E-02 | 0.2180430E-02 |
| 62 | -2.978630 | -0.319948 | -0.000000 | 0.5161452E-02 | 0.2088604E-01 | 0.3763884E-03 | 0.5086004E+00 | -0.1499787E+01 | 0.3923618E-02 | -0.2625725E-02 | 0.1297893E-02 |
| 65 | -1.770261 | 0.029579 | -2.461194 | 0.1154955E-01 | 0.5638338E-01 | 0.2160685E-02 | 0.7212248E+00 | -0.1281531E+01 | 0.1109161E-01 | -0.8087373E-02 | 0.3004236E-02 |
| 67 | -1.729969 | 0.011670 | -0.750515 | 0.9124696E-02 | 0.3842124E-01 | 0.1225522E-02 | 0.7146155E+00 | -0.1492587E+01 | 0.7547558E-02 | -0.5489805E-02 | 0.2057753E-02 |
| 68 | -1.729969 | 0.011670 | 0.750515 | 0.9124696E-02 | 0.3842124E-01 | 0.1225522E-02 | 0.7146155E+00 | -0.1492587E+01 | 0.7547558E-02 | -0.5489805E-02 | 0.2057753E-02 |
| 70 | -1.770261 | 0.029579 | 2.461194 | 0.1154955E-01 | 0.5638338E-01 | 0.2160685E-02 | 0.7212248E+00 | -0.1281531E+01 | 0.1109161E-01 | -0.8087373E-02 | 0.3004236E-02 |
| 74 | 1.704112 | 0.774307 | 0.000000 | 0.6552227E-02 | 0.2610250E-01 | 0.5248798E-03 | 0.6056839E+00 | -0.1406005E+01 | 0.5009161E-02 | -0.3492697E-02 | 0.1516464E-02 |
| 75 | -0.251183 | -2.543978 | -1.181516 | 0.2847179E-02 | 0.1125088E-01 | 0.9242798E-04 | 0.3503090E+00 | -0.1291684E+01 | 0.2039366E-02 | -0.1266013E-02 | 0.7733530E-03 |
| 76 | -0.251183 | -2.543978 | 1.181516 | 0.2847179E-02 | 0.1125088E-01 | 0.9242798E-04 | 0.3503090E+00 | -0.1291684E+01 | 0.2039366E-02 | -0.1266013E-02 | 0.7733530E-03 |
| 78 | -0.134062 | 2.205791 | -1.995865 | 0.5384546E-02 | 0.2233419E-01 | 0.5710798E-03 | 0.5103774E+00 | -0.2984397E+01 | 0.4197317E-02 | -0.2811088E-02 | 0.1386230E-02 |
| 79 | -0.134062 | 2.205791 | 1.995865 | 0.5384546E-02 | 0.2233419E-01 | 0.5710798E-03 | 0.5103774E+00 | -0.2984397E+01 | 0.4197317E-02 | -0.2811088E-02 | 0.1386230E-02 |
| 82 | -0.561014 | 0.803343 | 1.576835 | 0.8448228E-02 | 0.3485126E-01 | 0.9503979E-03 | 0.6929003E+00 | -0.1422968E+01 | 0.6814728E-02 | -0.4916642E-02 | 0.1898086E-02 |
| 83 | 0.553141 | 1.521448 | -0.845955 | 0.7936701E-02 | 0.3287548E-01 | 0.8434847E-03 | 0.6619234E+00 | -0.1421352E+01 | 0.6385957E-02 | -0.4553044E-02 | 0.1832913E-02 |
| 84 | 0.553141 | 1.521448 | 0.845955 | 0.7936701E-02 | 0.3287548E-01 | 0.8434847E-03 | 0.6619234E+00 | -0.1421352E+01 | 0.6385957E-02 | -0.4553044E-02 | 0.1832913E-02 |
| 89 | -0.206530 | -2.547116 | -1.925371 | 0.3032658E-02 | 0.1197529E-01 | 0.1260250E-03 | 0.3656224E+00 | -0.1549615E+01 | 0.2178317E-02 | -0.1362811E-02 | 0.8155063E-03 |
| 90 | 2.040630 | 0.031872 | -2.846785 | 0.1234520E-01 | 0.5803157E-01 | 0.2107633E-02 | 0.7830307E+00 | -0.1209755E+01 | 0.1156528E-01 | -0.8622673E-02 | 0.2942610E-02 |
| 91 | 2.040630 | 0.031872 | 2.846785 | 0.1234520E-01 | 0.5803157E-01 | 0.2107633E-02 | 0.7830307E+00 | -0.1209755E+01 | 0.1156528E-01 | -0.8622673E-02 | 0.2942610E-02 |
| 92 | -0.206530 | -2.547116 | 1.925371 | 0.3032658E-02 | 0.1197529E-01 | 0.1260250E-03 | 0.3656224E+00 | -0.1549615E+01 | 0.2178317E-02 | -0.1362811E-02 | 0.8155063E-03 |
| 93 | 1.676531 | -0.787685 | -0.000000 | 0.8346865E-02 | 0.3557423E-01 | 0.9676371E-03 | 0.6652987E+00 | -0.1399614E+01 | 0.6915184E-02 | -0.4936810E-02 | 0.1978374E-02 |
| 96 | 3.013821 | 0.072530 | -0.000000 | 0.4702757E-02 | 0.1898769E-01 | 0.4533171E-03 | 0.4790659E+00 | -0.8245272E+01 | 0.3543630E-02 | -0.2340337E-02 | 0.1203293E-02 |
| 97 | 2.111729 | -0.205997 | -1.668019 | 0.2162031E-01 | 0.8312132E-01 | 0.9106679E-02 | 0.1391032E+01 | -0.3483488E+01 | 0.1867124E-01 | -0.1656215E-01 | 0.2109093E-02 |
| 98 | 1.701399 | -2.830584 | -0.000000 | 0.7207925E-02 | 0.3224974E-01 | 0.1081529E-02 | 0.5746950E+00 | -0.1990502E+01 | 0.6147196E-02 | -0.4231958E-02 | 0.1915238E-02 |
| 99 | 2.111729 | -0.205997 | 1.668019 | 0.2162031E-01 | 0.8312132E-01 | 0.9106679E-02 | 0.1391032E+01 | -0.3483488E+01 | 0.1867124E-01 | -0.1656215E-01 | 0.2109093E-02 |
| 103 | -2.184520 | -1.728670 | -0.000000 | 0.2902164E-01 | 0.1225059E+00 | 0.2165049E-01 | 0.1541675E+01 | -0.8202307E+01 | 0.2828699E-01 | -0.2594751E-01 | 0.2339479E-02 |
| 107 | -2.130178 | 1.716700 | 0.000000 | 0.2238135E-01 | 0.8723123E-01 | 0.1089327E-01 | 0.1404165E+01 | -0.7067312E+01 | 0.1964216E-01 | -0.1747652E-01 | 0.2165642E-02 |
| 109 | -1.329934 | 2.237367 | -0.767470 | 0.2323325E-01 | 0.9016898E-01 | 0.1043106E-01 | 0.1445681E+01 | -0.3044635E+01 | 0.2045965E-01 | -0.1837705E-01 | 0.2082598E-02 |
| 110 | -1.329934 | 2.237367 | 0.767470 | 0.2323325E-01 | 0.9016898E-01 | 0.1043106E-01 | 0.1445681E+01 | -0.3044635E+01 | 0.2045965E-01 | -0.1837705E-01 | 0.2082598E-02 |
| 111 | -2.021506 | 2.912443 | -0.000000 | 0.1239724E-01 | 0.5789473E-01 | 0.2083094E-02 | 0.7904040E+00 | -0.1203171E+01 | 0.1155580E-01 | -0.8637913E-02 | 0.2917885E-02 |
| 114 | 1.340840 | -0.811902 | -2.205228 | 0.2566683E-01 | 0.1000885E+00 | 0.1332348E-01 | 0.1537621E+01 | -0.3450344E+01 | 0.2309383E-01 | -0.2116555E-01 | 0.1928282E-02 |
| 115 | 1.340840 | -0.811902 | 2.205228 | 0.2566683E-01 | 0.1000885E+00 | 0.1332348E-01 | 0.1537621E+01 | -0.3450344E+01 | 0.2309383E-01 | -0.2116555E-01 | 0.1928282E-02 |
| 123 | 1.785268 | 2.520258 | 0.000000 | 0.1255066E-01 | 0.6298074E-01 | 0.2635774E-02 | 0.7416229E+00 | -0.1240351E+01 | 0.1244295E-01 | -0.9140725E-02 | 0.3302230E-02 |
| 125 | 1.327264 | 0.748842 | -2.186420 | 0.2241438E-01 | 0.8360978E-01 | 0.8902454E-02 | 0.1468590E+01 | -0.2948996E+01 | 0.1905115E-01 | -0.1719986E-01 | 0.1851295E-02 |
| 126 | 1.327264 | 0.748842 | 2.186420 | 0.2241438E-01 | 0.8360978E-01 | 0.8902454E-02 | 0.1468590E+01 | -0.2948996E+01 | 0.1905115E-01 | -0.1719986E-01 | 0.1851295E-02 |
| 132 | -0.561014 | 0.803343 | -1.576835 | 0.8448228E-02 | 0.3485126E-01 | 0.9503979E-03 | 0.6929003E+00 | -0.1422968E+01 | 0.6814728E-02 | -0.4916642E-02 | 0.1898086E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 71 | -1.158415 | 0.020341 | 1.572432 | 0.5032665E-02 | 0.2083676E-01 | 0.1566385E-03 | 0.4887794E+00 | -0.2731709E+00 | 0.3897152E-02 | -0.2585112E-02 | 0.1312040E-02 |
| 72 | 0.021345 | 1.615877 | 1.637052 | 0.4403301E-02 | 0.1827899E-01 | 0.1467163E-03 | 0.4459557E+00 | -0.3359847E+00 | 0.3386149E-02 | -0.2202551E-02 | 0.1183598E-02 |
| 73 | -1.158415 | 0.020341 | -1.572432 | 0.5032665E-02 | 0.2083676E-01 | 0.1566385E-03 | 0.4887794E+00 | -0.2731709E+00 | 0.3897152E-02 | -0.2585112E-02 | 0.1312040E-02 |
| 77 | 2.334939 | 0.071012 | 0.000000 | 0.3812903E-02 | 0.1580027E-01 | 0.1084181E-03 | 0.4058588E+00 | -0.2794254E+00 | 0.2900573E-02 | -0.1851079E-02 | 0.1049494E-02 |
| 85 | 0.021345 | 1.615877 | -1.637052 | 0.4403301E-02 | 0.1827899E-01 | 0.1467163E-03 | 0.4459557E+00 | -0.3359847E+00 | 0.3386149E-02 | -0.2202551E-02 | 0.1183598E-02 |
| 87 | -0.190857 | -2.271817 | -1.477054 | 0.2751764E-02 | 0.1097671E-01 | 0.7355137E-04 | 0.3392290E+00 | -0.6264800E+00 | 0.1984602E-02 | -0.1225027E-02 | 0.7595751E-03 |
| 88 | -0.190857 | -2.271817 | 1.477054 | 0.2751764E-02 | 0.1097671E-01 | 0.7355137E-04 | 0.3392290E+00 | -0.6264800E+00 | 0.1984602E-02 | -0.1225027E-02 | 0.7595751E-03 |
| 94 | 1.838457 | 0.014130 | -2.541172 | 0.1175907E-01 | 0.5348260E-01 | 0.1095638E-02 | 0.7834694E+00 | -0.4900228E+00 | 0.1065968E-01 | -0.7948715E-02 | 0.2710967E-02 |
| 95 | 1.838457 | 0.014130 | 2.541172 | 0.1175907E-01 | 0.5348260E-01 | 0.1095638E-02 | 0.7834694E+00 | -0.4900228E+00 | 0.1065968E-01 | -0.7948715E-02 | 0.2710967E-02 |
| 112 | -1.824259 | 2.587658 | 0.000000 | 0.1175428E-01 | 0.5263199E-01 | 0.1035477E-02 | 0.7955920E+00 | -0.4899648E+00 | 0.1051673E-01 | -0.7875464E-02 | 0.2641266E-02 |
| 121 | 1.144781 | 1.489457 | -0.000000 | 0.4316319E-02 | 0.1757377E-01 | 0.1133067E-03 | 0.4486808E+00 | -0.1046708E+00 | 0.3257503E-02 | -0.2121565E-02 | 0.1135938E-02 |
| 167 | -2.379357 | -0.001880 | 0.000000 | 0.4727355E-02 | 0.1973798E-01 | 0.1924386E-03 | 0.4648801E+00 | -0.6059825E+00 | 0.3671987E-02 | -0.2409481E-02 | 0.1262507E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 118 | 1 | 13 | 2.403597 | 2.405007 | 29 |
| 2 | 133 | 1 | 24 | 1.926192 | 1.926734 | 24 |
| 3 | 143 | 1 | 26 | 1.920387 | 1.920757 | 23 |
| 4 | 145 | 1 | 33 | 1.945876 | 1.946435 | 23 |
| 5 | 116 | 1 | 39 | 1.928384 | 1.929019 | 27 |
| 6 | 157 | 1 | 41 | 1.745066 | 1.745069 | 20 |
| 7 | 159 | 2 | 13 | 1.571810 | 1.571825 | 19 |
| 8 | 142 | 2 | 14 | 1.552855 | 1.552935 | 21 |
| 9 | 160 | 2 | 15 | 1.571810 | 1.571827 | 19 |
| 10 | 141 | 2 | 16 | 1.567972 | 1.567993 | 21 |
| 11 | 117 | 3 | 15 | 2.403597 | 2.405009 | 28 |
| 12 | 165 | 3 | 23 | 1.920387 | 1.920759 | 23 |
| 13 | 134 | 3 | 25 | 1.926192 | 1.926735 | 26 |
| 14 | 113 | 3 | 34 | 1.928384 | 1.929019 | 26 |
| 15 | 144 | 3 | 40 | 1.945876 | 1.946437 | 23 |
| 16 | 158 | 3 | 43 | 1.745066 | 1.745069 | 20 |
| 17 | 154 | 4 | 16 | 2.453632 | 2.454882 | 27 |
| 18 | 135 | 4 | 22 | 1.937513 | 1.937953 | 27 |
| 19 | 171 | 4 | 27 | 1.937513 | 1.937951 | 24 |
| 20 | 81 | 4 | 35 | 1.908560 | 1.909021 | 23 |
| 21 | 80 | 4 | 38 | 1.908560 | 1.909022 | 23 |
| 22 | 86 | 4 | 44 | 1.748938 | 1.748945 | 21 |
| 23 | 120 | 5 | 13 | 2.497962 | 2.499021 | 29 |
| 24 | 162 | 5 | 18 | 1.936684 | 1.937075 | 23 |
| 25 | 138 | 5 | 28 | 1.749986 | 1.750023 | 22 |
| 26 | 153 | 5 | 29 | 2.156923 | 2.157478 | 26 |
| 27 | 140 | 5 | 39 | 1.986082 | 1.986651 | 23 |
| 28 | 166 | 5 | 45 | 1.757981 | 1.758015 | 23 |
| 29 | 146 | 6 | 15 | 2.592518 | 2.593498 | 29 |
| 30 | 148 | 6 | 20 | 1.937175 | 1.937627 | 26 |
| 31 | 122 | 6 | 27 | 1.949772 | 1.950232 | 25 |
| 32 | 150 | 6 | 31 | 1.850352 | 1.850769 | 23 |
| 33 | 169 | 6 | 40 | 1.953802 | 1.954359 | 24 |
| 34 | 127 | 6 | 46 | 1.746020 | 1.746024 | 20 |
| 35 | 106 | 7 | 16 | 2.487160 | 2.488128 | 29 |
| 36 | 64 | 7 | 19 | 1.814606 | 1.815054 | 22 |
| 37 | 105 | 7 | 25 | 1.957603 | 1.958094 | 25 |
| 38 | 163 | 7 | 32 | 1.959313 | 1.960003 | 23 |
| 39 | 170 | 7 | 38 | 2.027638 | 2.028419 | 24 |
| 40 | 155 | 7 | 47 | 1.743426 | 1.743441 | 21 |
| 41 | 60 | 8 | 14 | 2.376878 | 2.378543 | 27 |
| 42 | 69 | 8 | 17 | 2.213767 | 2.214220 | 25 |
| 43 | 55 | 8 | 26 | 1.957423 | 1.957823 | 23 |
| 44 | 61 | 8 | 30 | 1.947592 | 1.948222 | 25 |
| 45 | 129 | 8 | 37 | 1.753194 | 1.753202 | 21 |
| 46 | 57 | 8 | 48 | 1.758970 | 1.758993 | 23 |
| 47 | 59 | 9 | 14 | 2.376878 | 2.378542 | 27 |
| 48 | 66 | 9 | 19 | 2.213767 | 2.214222 | 25 |
| 49 | 54 | 9 | 23 | 1.957423 | 1.957824 | 23 |
| 50 | 58 | 9 | 30 | 1.947592 | 1.948222 | 25 |
| 51 | 130 | 9 | 36 | 1.753194 | 1.753202 | 21 |
| 52 | 52 | 9 | 49 | 1.758970 | 1.758991 | 22 |
| 53 | 108 | 10 | 16 | 2.487160 | 2.488130 | 29 |
| 54 | 63 | 10 | 17 | 1.814606 | 1.815055 | 23 |
| 55 | 104 | 10 | 24 | 1.957603 | 1.958093 | 26 |
| 56 | 164 | 10 | 32 | 1.959313 | 1.960002 | 23 |
| 57 | 131 | 10 | 35 | 2.027638 | 2.028419 | 24 |
| 58 | 156 | 10 | 50 | 1.743426 | 1.743441 | 21 |
| 59 | 147 | 11 | 13 | 2.592518 | 2.593496 | 29 |
| 60 | 149 | 11 | 20 | 1.937175 | 1.937580 | 23 |
| 61 | 124 | 11 | 22 | 1.949772 | 1.950231 | 26 |
| 62 | 151 | 11 | 29 | 1.850352 | 1.850769 | 23 |
| 63 | 168 | 11 | 33 | 1.953802 | 1.954359 | 25 |
| 64 | 128 | 11 | 51 | 1.746020 | 1.746024 | 20 |
| 65 | 119 | 12 | 15 | 2.497962 | 2.499023 | 29 |
| 66 | 161 | 12 | 18 | 1.936684 | 1.937076 | 23 |
| 67 | 137 | 12 | 21 | 1.749986 | 1.750024 | 22 |
| 68 | 152 | 12 | 31 | 2.156923 | 2.157479 | 27 |
| 69 | 139 | 12 | 34 | 1.986082 | 1.986652 | 23 |
| 70 | 100 | 12 | 42 | 1.757981 | 1.758018 | 24 |
| 71 | 136 | 21 | 28 | 3.025347 | 3.037886 | 33 |
| 72 | 101 | 21 | 36 | 3.237600 | 3.239704 | 35 |
| 73 | 102 | 28 | 37 | 3.237600 | 3.239704 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 32920.63 |
| System | 260.03 |
| Elapsed | 33782.37 |
Report data
This HTML file
