GENERAL INFO
| Title: | /PMoW P01Mo03W08O39-2H-iso-29030413 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115223 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo3O39PW8 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -5 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.01 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -377.9885 | eV |
| Kinetic Energy | 403.9318 | eV |
| Coulomb (Steric+OrbInt) Energy | -66.7061 | eV |
| XC Energy | -384.6613 | eV |
| Solvation | -29.4966 | eV |
| Total Bonding Energy | -454.9206 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000070319 |
| Orthogonalized Fragments: | 0.00044257172852 |
| SCF: | 0.00030068274392 |
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 |
|---|---|---|---|
| 2.23416058 | -2.69401053 | 0.30554482 | 3.51319283 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.05919198 | 4.87123747 | -0.85722217 | 6.63649794 | 6.73292893 | 7.42269404 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.248758 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.219 | 41.420 | 221.661 | 312.300 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 134.001 | 135.778 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 214.376 | 220.338 | |
| G (kJ.mol-1 // kcal.mol-1) | -43712.2 // -10447.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.064114 | -2.559626 | 2.565880 |
| Mo | -2.512781 | -0.262668 | -2.688525 |
| Mo | 2.558093 | -0.144185 | 2.537799 |
| P | -0.079018 | -0.046058 | -0.025766 |
| W | 0.070824 | 2.488314 | -2.512091 |
| W | -0.104669 | 2.545425 | 2.551315 |
| W | 2.415424 | -2.597685 | -0.007494 |
| W | 2.546205 | 2.548355 | -0.069930 |
| W | -2.577190 | 2.488092 | 0.074462 |
| W | -2.597705 | -2.508569 | -0.100254 |
| W | -2.541600 | 0.116287 | 2.594118 |
| W | 2.599867 | 0.092933 | -2.556337 |
| O | 0.845074 | -0.946363 | 0.854446 |
| O | -1.026203 | -0.907507 | -0.888311 |
| O | 0.839614 | 0.860472 | -0.918674 |
| O | -0.911949 | 0.892930 | 0.925641 |
| O | -3.027569 | -1.135410 | 1.206431 |
| O | 3.043698 | -1.155124 | -1.146162 |
| O | -3.034297 | 1.184750 | -1.102672 |
| O | 3.032096 | 1.191462 | 1.182267 |
| O | 1.343382 | -1.229726 | -3.131549 |
| O | 1.152156 | 1.167980 | 2.990230 |
| O | -1.174534 | 1.152263 | -3.013403 |
| O | -1.187756 | -1.141655 | 3.088178 |
| O | -1.144351 | 3.038478 | -1.138277 |
| O | -1.230864 | -2.996905 | 1.252184 |
| O | 1.171803 | 3.048742 | 1.168311 |
| O | 1.153650 | -3.071742 | -1.203474 |
| O | 3.336374 | -1.494403 | 1.507288 |
| O | -3.450361 | -1.550239 | -1.504705 |
| O | 3.393452 | 1.492938 | -1.452500 |
| O | -3.393044 | 1.522247 | 1.572790 |
| O | 1.456062 | -1.480813 | 3.414118 |
| O | 1.519380 | 1.459101 | -3.376100 |
| O | -1.491520 | 1.510879 | 3.442723 |
| O | -1.749614 | -1.466851 | -3.687159 |
| O | -1.540516 | -3.599398 | -1.276673 |
| O | -1.476717 | 3.372425 | 1.519592 |
| O | 1.475059 | -3.388948 | 1.525535 |
| O | 1.506924 | 3.347478 | -1.497780 |
| O | -0.212293 | -3.751433 | 3.782833 |
| O | 3.870970 | -0.106811 | -3.720364 |
| O | -0.194132 | 3.695366 | -3.730506 |
| O | 0.214402 | 3.748011 | 3.762336 |
| O | 3.676009 | -3.782605 | -0.219725 |
| O | 3.748654 | 3.765806 | 0.209231 |
| O | -3.763874 | 3.734270 | -0.189576 |
| O | -3.855357 | -3.650768 | 0.250296 |
| O | -3.845923 | 0.275845 | -3.667883 |
| O | -3.751310 | -0.177873 | 3.802156 |
| O | 3.743747 | 0.161612 | 3.755492 |
| H | 1.088571 | -1.934921 | -2.461103 |
| H | -0.563558 | -3.369274 | -1.288160 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 77 |
| 3,+1 | 38 |
| 3,+3 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.064114 | -2.559626 | 2.565880 | 0.1240649E+06 |
| 2 | -2.512781 | -0.262668 | -2.688525 | 0.1240648E+06 |
| 3 | 2.558093 | -0.144185 | 2.537799 | 0.1240650E+06 |
| 4 | -0.079018 | -0.046058 | -0.025766 | 0.2439530E+04 |
| 5 | 0.070824 | 2.488314 | -2.512091 | 0.4361414E+07 |
| 6 | -0.104669 | 2.545425 | 2.551315 | 0.4361414E+07 |
| 7 | 2.415424 | -2.597685 | -0.007494 | 0.4361415E+07 |
| 8 | 2.546205 | 2.548355 | -0.069930 | 0.4361414E+07 |
| 9 | -2.577190 | 2.488092 | 0.074462 | 0.4361414E+07 |
| 10 | -2.597705 | -2.508569 | -0.100254 | 0.4361414E+07 |
| 11 | -2.541600 | 0.116287 | 2.594118 | 0.4361414E+07 |
| 12 | 2.599867 | 0.092933 | -2.556337 | 0.4361415E+07 |
| 13 | 0.845074 | -0.946363 | 0.854446 | 0.3187903E+03 |
| 14 | -1.026203 | -0.907507 | -0.888311 | 0.3187868E+03 |
| 15 | 0.839614 | 0.860472 | -0.918674 | 0.3187776E+03 |
| 16 | -0.911949 | 0.892930 | 0.925641 | 0.3187711E+03 |
| 17 | -3.027569 | -1.135410 | 1.206431 | 0.3188723E+03 |
| 18 | 3.043698 | -1.155124 | -1.146162 | 0.3188512E+03 |
| 19 | -3.034297 | 1.184750 | -1.102672 | 0.3190504E+03 |
| 20 | 3.032096 | 1.191462 | 1.182267 | 0.3189304E+03 |
| 21 | 1.343382 | -1.229726 | -3.131549 | 0.3187319E+03 |
| 22 | 1.152156 | 1.167980 | 2.990230 | 0.3189400E+03 |
| 23 | -1.174534 | 1.152263 | -3.013403 | 0.3189028E+03 |
| 24 | -1.187756 | -1.141655 | 3.088178 | 0.3189397E+03 |
| 25 | -1.144351 | 3.038478 | -1.138277 | 0.3188613E+03 |
| 26 | -1.230864 | -2.996905 | 1.252184 | 0.3189648E+03 |
| 27 | 1.171803 | 3.048742 | 1.168311 | 0.3188706E+03 |
| 28 | 1.153650 | -3.071742 | -1.203474 | 0.3191377E+03 |
| 29 | 3.336374 | -1.494403 | 1.507288 | 0.3190962E+03 |
| 30 | -3.450361 | -1.550239 | -1.504705 | 0.3189840E+03 |
| 31 | 3.393452 | 1.492938 | -1.452500 | 0.3189490E+03 |
| 32 | -3.393044 | 1.522247 | 1.572790 | 0.3189423E+03 |
| 33 | 1.456062 | -1.480813 | 3.414118 | 0.3190763E+03 |
| 34 | 1.519380 | 1.459101 | -3.376100 | 0.3189466E+03 |
| 35 | -1.491520 | 1.510879 | 3.442723 | 0.3189450E+03 |
| 36 | -1.749614 | -1.466851 | -3.687159 | 0.3194565E+03 |
| 37 | -1.540516 | -3.599398 | -1.276673 | 0.3187361E+03 |
| 38 | -1.476717 | 3.372425 | 1.519592 | 0.3189670E+03 |
| 39 | 1.475059 | -3.388948 | 1.525535 | 0.3190102E+03 |
| 40 | 1.506924 | 3.347478 | -1.497780 | 0.3189503E+03 |
| 41 | -0.212293 | -3.751433 | 3.782833 | 0.3194753E+03 |
| 42 | 3.870970 | -0.106811 | -3.720364 | 0.3193275E+03 |
| 43 | -0.194132 | 3.695366 | -3.730506 | 0.3193378E+03 |
| 44 | 0.214402 | 3.748011 | 3.762336 | 0.3193270E+03 |
| 45 | 3.676009 | -3.782605 | -0.219725 | 0.3193019E+03 |
| 46 | 3.748654 | 3.765806 | 0.209231 | 0.3193390E+03 |
| 47 | -3.763874 | 3.734270 | -0.189576 | 0.3193070E+03 |
| 48 | -3.855357 | -3.650768 | 0.250296 | 0.3193416E+03 |
| 49 | -3.845923 | 0.275845 | -3.667883 | 0.3194177E+03 |
| 50 | -3.751310 | -0.177873 | 3.802156 | 0.3193368E+03 |
| 51 | 3.743747 | 0.161612 | 3.755492 | 0.3194656E+03 |
| 52 | 1.088571 | -1.934921 | -2.461103 | 0.4297924E+00 |
| 53 | -0.563558 | -3.369274 | -1.288160 | 0.4316166E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -3.277763 | -3.126270 | 0.088464 | 0.2454184E+00 | 0.9080581E+00 | 0.3283172E+01 | 0.7300366E+01 | 0.2194776E-02 | 0.4275578E+00 | -0.6281012E+00 | -0.2005433E+00 |
| 55 | -3.033357 | -1.987844 | -0.852193 | 0.1580167E+00 | 0.6254097E+00 | 0.1354140E+01 | 0.5088856E+01 | 0.6337625E-01 | 0.2368441E+00 | -0.3173358E+00 | -0.8049168E-01 |
| 56 | -0.212977 | -1.321694 | -3.370062 | 0.5530553E-02 | 0.2192057E-01 | 0.8900590E-03 | 0.5437204E+00 | 0.5585490E-01 | 0.4150039E-02 | -0.2819935E-02 | 0.1330103E-02 |
| 57 | -2.988031 | -0.936484 | -2.050936 | 0.1212284E+00 | 0.4659301E+00 | 0.7388085E+00 | 0.4391703E+01 | 0.2649873E-01 | 0.1629145E+00 | -0.2093464E+00 | -0.4643193E-01 |
| 63 | -2.783493 | -0.549944 | 1.851466 | 0.1434089E+00 | 0.6006261E+00 | 0.1156396E+01 | 0.4507847E+01 | 0.9924501E-02 | 0.2129181E+00 | -0.2756797E+00 | -0.6276159E-01 |
| 64 | -2.772215 | 0.491815 | -1.853449 | 0.6832255E-01 | 0.2893067E+00 | 0.2274273E+00 | 0.2719744E+01 | 0.6785409E-02 | 0.8100280E-01 | -0.8967892E-01 | -0.8676121E-02 |
| 78 | -0.414467 | 0.333092 | 0.359343 | 0.1948945E+00 | 0.6465356E+00 | 0.1995621E+01 | 0.6982644E+01 | 0.2824542E-02 | 0.2958612E+00 | -0.4300886E+00 | -0.1342274E+00 |
| 87 | 1.686141 | 0.470145 | -1.706622 | 0.3497257E-01 | 0.1345493E+00 | 0.4073686E-01 | 0.1915481E+01 | 0.3293941E-01 | 0.3316348E-01 | -0.3268965E-01 | 0.4738347E-03 |
| 90 | 1.809838 | 2.798193 | 0.591054 | 0.1483717E+00 | 0.6267006E+00 | 0.1254025E+01 | 0.4572336E+01 | 0.1282154E-01 | 0.2238453E+00 | -0.2910155E+00 | -0.6717018E-01 |
| 92 | 1.908064 | -2.998626 | 0.808436 | 0.1350641E+00 | 0.5301464E+00 | 0.9597665E+00 | 0.4621511E+01 | 0.2666742E-01 | 0.1904443E+00 | -0.2483520E+00 | -0.5790769E-01 |
| 95 | 2.734951 | -1.825942 | -0.612989 | 0.1393752E+00 | 0.5780153E+00 | 0.1079235E+01 | 0.4466660E+01 | 0.1095178E-01 | 0.2039108E+00 | -0.2633178E+00 | -0.5940697E-01 |
| 96 | 2.884785 | -2.004788 | 0.790113 | 0.9952412E-01 | 0.3982182E+00 | 0.4929329E+00 | 0.3698617E+01 | 0.3287925E-02 | 0.1277387E+00 | -0.1559229E+00 | -0.2818417E-01 |
| 103 | 2.952398 | -0.859878 | 1.979510 | 0.1622058E+00 | 0.6369527E+00 | 0.1401525E+01 | 0.5219352E+01 | 0.6290613E-01 | 0.2446788E+00 | -0.3301194E+00 | -0.8544061E-01 |
| 104 | 2.817705 | -0.573602 | -1.803000 | 0.1422624E+00 | 0.5875449E+00 | 0.1120894E+01 | 0.4546973E+01 | 0.1612982E-01 | 0.2092388E+00 | -0.2715913E+00 | -0.6235253E-01 |
| 106 | -1.773722 | -1.669161 | -0.477815 | 0.4863218E-01 | 0.1933483E+00 | 0.9463277E-01 | 0.2309293E+01 | 0.1486741E-01 | 0.5082880E-01 | -0.5332052E-01 | -0.2491720E-02 |
| 107 | -2.102785 | -0.906408 | -3.219682 | 0.2251060E+00 | 0.8568655E+00 | 0.2776608E+01 | 0.6699035E+01 | 0.2048442E-01 | 0.3819847E+00 | -0.5497531E+00 | -0.1677684E+00 |
| 109 | -1.739008 | -0.565614 | -1.750784 | 0.4108099E-01 | 0.1686282E+00 | 0.6891132E-01 | 0.1998716E+01 | 0.1992225E-01 | 0.4214802E-01 | -0.4213900E-01 | 0.9019351E-05 |
| 111 | -1.815727 | -0.555958 | 2.839190 | 0.1501046E+00 | 0.6295913E+00 | 0.1274752E+01 | 0.4640282E+01 | 0.1739231E-01 | 0.2266603E+00 | -0.2959227E+00 | -0.6926245E-01 |
| 112 | -0.622894 | -2.770425 | 1.866607 | 0.1469273E+00 | 0.6214691E+00 | 0.1209112E+01 | 0.4536259E+01 | 0.3443969E-01 | 0.2210426E+00 | -0.2867178E+00 | -0.6567528E-01 |
| 114 | 0.088382 | -1.969642 | -1.015806 | 0.7938169E-02 | 0.3118026E-01 | 0.1568899E-02 | 0.6981262E+00 | 0.6339116E+00 | 0.6103700E-02 | -0.4412335E-02 | 0.1691365E-02 |
| 115 | 0.009817 | -3.267566 | -1.253233 | 0.3887660E-01 | 0.1141446E+00 | 0.6557646E-01 | 0.2693425E+01 | 0.2292775E-02 | 0.3183410E-01 | -0.3513204E-01 | -0.3297945E-02 |
| 116 | -0.082929 | -3.196744 | 3.216484 | 0.2344686E+00 | 0.8376995E+00 | 0.2897047E+01 | 0.7333864E+01 | 0.2339427E-02 | 0.3955989E+00 | -0.5817728E+00 | -0.1861740E+00 |
| 117 | 0.443898 | -1.722648 | 1.678583 | 0.3681877E-01 | 0.1505827E+00 | 0.5152730E-01 | 0.1864748E+01 | 0.1262461E-01 | 0.3679707E-01 | -0.3594847E-01 | 0.8486067E-03 |
| 118 | 0.808360 | -2.976999 | 2.003515 | 0.1355729E+00 | 0.5346394E+00 | 0.9500984E+00 | 0.4611481E+01 | 0.5548072E-01 | 0.1918349E+00 | -0.2500099E+00 | -0.5817502E-01 |
| 119 | 1.135135 | -2.301566 | -2.034135 | 0.4558620E-01 | 0.1247218E+00 | 0.8606887E-01 | 0.3214102E+01 | 0.1612891E-01 | 0.3748983E-01 | -0.4379921E-01 | -0.6309376E-02 |
| 122 | 0.798410 | -1.977837 | 2.992733 | 0.1304419E+00 | 0.5171169E+00 | 0.8789817E+00 | 0.4470810E+01 | 0.4479216E-01 | 0.1825166E+00 | -0.2357541E+00 | -0.5323741E-01 |
| 123 | 0.249076 | -1.172230 | -1.868649 | 0.5677717E-02 | 0.2292887E-01 | 0.7660225E-03 | 0.5430670E+00 | 0.8662658E+00 | 0.4340308E-02 | -0.2948399E-02 | 0.1391910E-02 |
| 124 | 1.963177 | -0.847763 | 2.981795 | 0.1349940E+00 | 0.5294271E+00 | 0.9412214E+00 | 0.4623784E+01 | 0.4130470E-01 | 0.1902360E+00 | -0.2481153E+00 | -0.5787927E-01 |
| 125 | 1.930137 | -0.620346 | -2.833817 | 0.1562180E+00 | 0.5980816E+00 | 0.1295896E+01 | 0.5220808E+01 | 0.1136114E+00 | 0.2297831E+00 | -0.3100459E+00 | -0.8026275E-01 |
| 126 | 1.672200 | -0.538444 | 1.665923 | 0.3244039E-01 | 0.1322793E+00 | 0.3778513E-01 | 0.1718956E+01 | 0.4817634E-01 | 0.3152080E-01 | -0.2997179E-01 | 0.1549010E-02 |
| 130 | 3.287727 | -0.015132 | -3.186448 | 0.2456417E+00 | 0.8821011E+00 | 0.3210713E+01 | 0.7526593E+01 | 0.2438941E-02 | 0.4236508E+00 | -0.6267764E+00 | -0.2031256E+00 |
| 131 | 2.789108 | 0.560534 | 1.819172 | 0.1247184E+00 | 0.5236364E+00 | 0.8448490E+00 | 0.4097017E+01 | 0.1322418E-01 | 0.1766622E+00 | -0.2224153E+00 | -0.4575311E-01 |
| 132 | 3.191968 | 0.018858 | 3.188976 | 0.2338466E+00 | 0.8291541E+00 | 0.2864349E+01 | 0.7376712E+01 | 0.4553650E-02 | 0.3930437E+00 | -0.5787988E+00 | -0.1857551E+00 |
| 134 | 3.004389 | 0.835839 | -1.958222 | 0.1385257E+00 | 0.5663808E+00 | 0.1044416E+01 | 0.4512202E+01 | 0.2531208E-01 | 0.2008811E+00 | -0.2601671E+00 | -0.5928594E-01 |
| 136 | -2.808900 | -1.775835 | 0.596469 | 0.1383709E+00 | 0.5824149E+00 | 0.1074778E+01 | 0.4379808E+01 | 0.1082524E-01 | 0.2033552E+00 | -0.2611067E+00 | -0.5775148E-01 |
| 137 | -2.010380 | -3.072017 | -0.716174 | 0.1535461E+00 | 0.5776760E+00 | 0.1232631E+01 | 0.5252027E+01 | 0.1163800E+00 | 0.2226947E+00 | -0.3009705E+00 | -0.7827575E-01 |
| 138 | -1.867521 | -2.750320 | 0.615969 | 0.1255814E+00 | 0.5223100E+00 | 0.8633900E+00 | 0.4154898E+01 | 0.2268276E-01 | 0.1774744E+00 | -0.2243712E+00 | -0.4689687E-01 |
| 139 | -0.498618 | 1.684866 | 1.703456 | 0.4077807E-01 | 0.1612597E+00 | 0.6113841E-01 | 0.2064422E+01 | 0.3395375E-01 | 0.4074778E-01 | -0.4118064E-01 | -0.4328592E-03 |
| 142 | 1.659200 | 1.674288 | -0.488923 | 0.3346309E-01 | 0.1270566E+00 | 0.3597347E-01 | 0.1884630E+01 | 0.2288484E-01 | 0.3115337E-01 | -0.3054260E-01 | 0.6107724E-03 |
| 143 | 0.442986 | 1.638969 | -1.679757 | 0.4614829E-01 | 0.1826777E+00 | 0.8266516E-01 | 0.2239685E+01 | 0.1204742E-01 | 0.4749381E-01 | -0.4931819E-01 | -0.1824381E-02 |
| 144 | 1.981692 | 2.955536 | -0.828743 | 0.1441012E+00 | 0.5743176E+00 | 0.1111823E+01 | 0.4752333E+01 | 0.3079881E-01 | 0.2094425E+00 | -0.2753055E+00 | -0.6586306E-01 |
| 145 | 2.979504 | 1.975285 | -0.805271 | 0.1451838E+00 | 0.5801647E+00 | 0.1135419E+01 | 0.4763494E+01 | 0.2527411E-01 | 0.2118446E+00 | -0.2786480E+00 | -0.6680342E-01 |
| 146 | 2.788344 | 1.820002 | 0.597906 | 0.1514528E+00 | 0.6351776E+00 | 0.1301830E+01 | 0.4668530E+01 | 0.1290508E-01 | 0.2294190E+00 | -0.3000436E+00 | -0.7062460E-01 |
| 147 | 3.197144 | 3.207356 | 0.080815 | 0.2464875E+00 | 0.8836655E+00 | 0.3233371E+01 | 0.7556429E+01 | 0.1216304E-02 | 0.4255008E+00 | -0.6300851E+00 | -0.2045844E+00 |
| 148 | -1.694943 | 0.494132 | 1.724138 | 0.4084218E-01 | 0.1594807E+00 | 0.6039109E-01 | 0.2092923E+01 | 0.1327993E-01 | 0.4048765E-01 | -0.4110512E-01 | -0.6174760E-03 |
| 149 | -2.976899 | 0.863844 | 2.038052 | 0.1451410E+00 | 0.5816242E+00 | 0.1132316E+01 | 0.4749202E+01 | 0.4314001E-01 | 0.2120312E+00 | -0.2786563E+00 | -0.6662510E-01 |
| 150 | -3.225762 | 0.025131 | -3.211069 | 0.2261151E+00 | 0.8238279E+00 | 0.2719709E+01 | 0.7019818E+01 | 0.1940099E-01 | 0.3782681E+00 | -0.5505792E+00 | -0.1723111E+00 |
| 151 | -3.196083 | -0.042340 | 3.247662 | 0.2457278E+00 | 0.8920755E+00 | 0.3242342E+01 | 0.7446783E+01 | 0.1577271E-02 | 0.4254748E+00 | -0.6279307E+00 | -0.2024559E+00 |
| 152 | -0.594316 | -1.806556 | 2.823689 | 0.1249697E+00 | 0.5185413E+00 | 0.8366577E+00 | 0.4151175E+01 | 0.6715240E-02 | 0.1761133E+00 | -0.2225914E+00 | -0.4647804E-01 |
| 153 | 0.294419 | -0.410927 | 0.330076 | 0.2007443E+00 | 0.6986196E+00 | 0.2230513E+01 | 0.6788563E+01 | 0.5224305E-02 | 0.3140459E+00 | -0.4534369E+00 | -0.1393910E+00 |
| 154 | 0.839544 | 1.931278 | -2.951837 | 0.1311475E+00 | 0.5206433E+00 | 0.9003496E+00 | 0.4480633E+01 | 0.2984667E-01 | 0.1839744E+00 | -0.2377879E+00 | -0.5381354E-01 |
| 155 | 0.833800 | 2.926567 | -1.961604 | 0.1374291E+00 | 0.5502138E+00 | 0.1006664E+01 | 0.4583666E+01 | 0.3129632E-01 | 0.1967855E+00 | -0.2560175E+00 | -0.5923202E-01 |
| 156 | 0.573766 | 2.797161 | 1.812072 | 0.1368889E+00 | 0.5742723E+00 | 0.1050073E+01 | 0.4362902E+01 | 0.1052591E-01 | 0.2001076E+00 | -0.2566472E+00 | -0.5653955E-01 |
| 157 | 2.013099 | 0.819761 | -2.975274 | 0.1490485E+00 | 0.5910693E+00 | 0.1194329E+01 | 0.4884884E+01 | 0.3578585E-01 | 0.2188159E+00 | -0.2898645E+00 | -0.7104860E-01 |
| 158 | -1.805277 | 0.481152 | -2.841685 | 0.1202559E+00 | 0.4990398E+00 | 0.7791445E+00 | 0.4045652E+01 | 0.1457225E-01 | 0.1672958E+00 | -0.2098317E+00 | -0.4253590E-01 |
| 159 | -0.593990 | 1.769771 | -2.763798 | 0.1564377E+00 | 0.6681817E+00 | 0.1416765E+01 | 0.4684046E+01 | 0.2129227E-01 | 0.2417717E+00 | -0.3164979E+00 | -0.7472625E-01 |
| 160 | -0.841923 | 1.984335 | 3.007686 | 0.1410503E+00 | 0.5611178E+00 | 0.1060744E+01 | 0.4693706E+01 | 0.3309295E-01 | 0.2032581E+00 | -0.2662367E+00 | -0.6297860E-01 |
| 161 | -0.579114 | 2.763633 | -1.776109 | 0.1494661E+00 | 0.6219624E+00 | 0.1252841E+01 | 0.4663947E+01 | 0.1284538E-01 | 0.2245271E+00 | -0.2935635E+00 | -0.6903645E-01 |
| 162 | -0.836393 | 2.969462 | 1.989597 | 0.1572750E+00 | 0.6219216E+00 | 0.1332724E+01 | 0.5077426E+01 | 0.4162211E-01 | 0.2352270E+00 | -0.3149736E+00 | -0.7974658E-01 |
| 164 | 0.565224 | 1.806305 | 2.767934 | 0.1492846E+00 | 0.6259279E+00 | 0.1257260E+01 | 0.4625024E+01 | 0.1418494E-01 | 0.2249435E+00 | -0.2934050E+00 | -0.6846150E-01 |
| 165 | -0.071685 | 3.141112 | -3.171142 | 0.2452257E+00 | 0.8982887E+00 | 0.3249671E+01 | 0.7370106E+01 | 0.2318215E-02 | 0.4255682E+00 | -0.6265643E+00 | -0.2009961E+00 |
| 166 | 0.067427 | 3.195885 | 3.206443 | 0.2447428E+00 | 0.8886300E+00 | 0.3214597E+01 | 0.7425781E+01 | 0.5917444E-02 | 0.4230538E+00 | -0.6239501E+00 | -0.2008963E+00 |
| 167 | 1.597463 | -1.735273 | 0.413841 | 0.4270171E-01 | 0.1669326E+00 | 0.6801641E-01 | 0.2153512E+01 | 0.7607426E-02 | 0.4280091E-01 | -0.4386867E-01 | -0.1067758E-02 |
| 168 | -1.982958 | 2.938515 | 0.838293 | 0.1176450E+00 | 0.4724679E+00 | 0.7144574E+00 | 0.4119678E+01 | 0.1022456E-01 | 0.1598453E+00 | -0.2015736E+00 | -0.4172832E-01 |
| 169 | 1.146118 | -1.776116 | -2.609505 | 0.3078428E+00 | -0.1544784E+01 | 0.5253502E+01 | -0.6260762E+01 | 0.3343486E-02 | 0.1455162E+00 | -0.6772283E+00 | -0.5317121E+00 |
| 170 | -1.710555 | 1.658220 | 0.491841 | 0.4091303E-01 | 0.1594323E+00 | 0.6059999E-01 | 0.2099615E+01 | 0.2041519E-01 | 0.4051981E-01 | -0.4118155E-01 | -0.6617410E-03 |
| 171 | -2.808726 | 1.783216 | -0.558169 | 0.1953696E+00 | 0.7966508E+00 | 0.2180201E+01 | 0.5689930E+01 | 0.2168693E-01 | 0.3216455E+00 | -0.4441282E+00 | -0.1224827E+00 |
| 172 | -2.991913 | 1.966424 | 0.871522 | 0.1364358E+00 | 0.5360243E+00 | 0.9780741E+00 | 0.4648461E+01 | 0.2520476E-01 | 0.1931577E+00 | -0.2523093E+00 | -0.5915163E-01 |
| 173 | -0.467810 | -0.392788 | -0.373879 | 0.2082207E+00 | 0.7796162E+00 | 0.2554040E+01 | 0.6465552E+01 | 0.3240809E-01 | 0.3399631E+00 | -0.4850221E+00 | -0.1450590E+00 |
| 174 | 3.096802 | -3.238716 | -0.121934 | 0.2404132E+00 | 0.8801877E+00 | 0.3113930E+01 | 0.7277267E+01 | 0.1055371E-01 | 0.4135880E+00 | -0.6071290E+00 | -0.1935410E+00 |
| 175 | -1.972023 | 0.858172 | 3.027191 | 0.1431343E+00 | 0.5682572E+00 | 0.1091195E+01 | 0.4749423E+01 | 0.3465129E-01 | 0.2071635E+00 | -0.2722626E+00 | -0.6509916E-01 |
| 176 | 1.732032 | -2.846100 | -0.647653 | 0.2052635E+00 | 0.8011674E+00 | 0.2331661E+01 | 0.6143411E+01 | 0.3413452E-02 | 0.3386071E+00 | -0.4769223E+00 | -0.1383152E+00 |
| 177 | -3.219112 | 3.161787 | -0.067989 | 0.2417732E+00 | 0.8799183E+00 | 0.3134415E+01 | 0.7348256E+01 | 0.9625345E-02 | 0.4160641E+00 | -0.6121486E+00 | -0.1960845E+00 |
| 178 | 0.290483 | 0.321248 | -0.387645 | 0.1973246E+00 | 0.6660959E+00 | 0.2088132E+01 | 0.6919027E+01 | 0.3729437E-02 | 0.3030466E+00 | -0.4395692E+00 | -0.1365226E+00 |
| 179 | -1.811157 | 2.766039 | -0.568295 | 0.1343259E+00 | 0.5580883E+00 | 0.9982642E+00 | 0.4350204E+01 | 0.1037652E-01 | 0.1941730E+00 | -0.2488238E+00 | -0.5465089E-01 |
| 180 | 1.811843 | 0.545974 | 2.758047 | 0.1208585E+00 | 0.5063253E+00 | 0.7836325E+00 | 0.4020798E+01 | 0.7333774E-02 | 0.1692139E+00 | -0.2118464E+00 | -0.4263255E-01 |
| 181 | -0.780751 | -3.418226 | -1.284195 | 0.3114447E+00 | -0.1608476E+01 | 0.5457663E+01 | -0.6130560E+01 | 0.2129816E-02 | 0.1427898E+00 | -0.6876986E+00 | -0.5449088E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -0.633148 | -1.692208 | 0.557275 | 0.8804183E-02 | 0.3637949E-01 | 0.1064797E-02 | 0.7110579E+00 | -0.1455137E+01 | 0.7141079E-02 | -0.5187285E-02 | 0.1953794E-02 |
| 59 | -2.195253 | -1.064397 | -1.372883 | 0.2619771E-01 | 0.1060617E+00 | 0.1429874E-01 | 0.1501389E+01 | -0.2894604E+01 | 0.2431195E-01 | -0.2210847E-01 | 0.2203483E-02 |
| 60 | -2.911386 | -0.205583 | -0.198596 | 0.5120713E-02 | 0.2107988E-01 | 0.4155888E-03 | 0.4973122E+00 | -0.1641954E+01 | 0.3950117E-02 | -0.2630263E-02 | 0.1319853E-02 |
| 65 | -0.224566 | -0.414857 | -3.055737 | 0.3219218E-02 | 0.1275546E-01 | 0.1436198E-03 | 0.3791705E+00 | -0.1550140E+01 | 0.2327430E-02 | -0.1465996E-02 | 0.8614343E-03 |
| 66 | -0.325068 | -1.124173 | -2.561652 | 0.3523828E-02 | 0.1420427E-01 | 0.1405094E-03 | 0.3958695E+00 | -0.1292494E+01 | 0.2601672E-02 | -0.1652276E-02 | 0.9493961E-03 |
| 68 | -1.726073 | -0.508652 | 0.588751 | 0.9435981E-02 | 0.3992547E-01 | 0.1277784E-02 | 0.7272351E+00 | -0.1450805E+01 | 0.7864046E-02 | -0.5746723E-02 | 0.2117323E-02 |
| 70 | 2.957296 | -0.097840 | 0.132511 | 0.4960078E-02 | 0.2042470E-01 | 0.4901660E-03 | 0.4867116E+00 | -0.3465389E+01 | 0.3818322E-02 | -0.2530470E-02 | 0.1287853E-02 |
| 71 | 1.660937 | -0.548476 | -0.568658 | 0.8354263E-02 | 0.3475460E-01 | 0.9300723E-03 | 0.6819950E+00 | -0.1406639E+01 | 0.6780035E-02 | -0.4871421E-02 | 0.1908614E-02 |
| 72 | -0.556158 | -0.573681 | 1.711235 | 0.8191963E-02 | 0.3373941E-01 | 0.8909469E-03 | 0.6799165E+00 | -0.1423201E+01 | 0.6579068E-02 | -0.4723283E-02 | 0.1855785E-02 |
| 73 | 1.291254 | 1.024698 | -2.109911 | 0.2527486E-01 | 0.1001000E+00 | 0.1385901E-01 | 0.1498512E+01 | -0.4616166E+01 | 0.2293338E-01 | -0.2084176E-01 | 0.2091623E-02 |
| 76 | -0.623841 | 0.490811 | -1.683699 | 0.8839240E-02 | 0.3756316E-01 | 0.1135826E-02 | 0.6932277E+00 | -0.1455617E+01 | 0.7345519E-02 | -0.5300249E-02 | 0.2045271E-02 |
| 77 | -1.734449 | 0.536651 | -0.505194 | 0.9342482E-02 | 0.3901704E-01 | 0.1265332E-02 | 0.7319183E+00 | -0.1494268E+01 | 0.7692727E-02 | -0.5631194E-02 | 0.2061533E-02 |
| 79 | 0.122771 | -0.131958 | 2.962262 | 0.5100258E-02 | 0.2112201E-01 | 0.4976253E-03 | 0.4930203E+00 | -0.2593536E+01 | 0.3954234E-02 | -0.2627966E-02 | 0.1326268E-02 |
| 80 | 2.020056 | 1.977911 | -2.000654 | 0.1261739E-01 | 0.5999981E-01 | 0.2183669E-02 | 0.7853786E+00 | -0.1174584E+01 | 0.1196341E-01 | -0.8926865E-02 | 0.3036544E-02 |
| 82 | -0.578257 | 1.671486 | -0.515487 | 0.8793666E-02 | 0.3653520E-01 | 0.1031191E-02 | 0.7066184E+00 | -0.1409647E+01 | 0.7164886E-02 | -0.5195971E-02 | 0.1968915E-02 |
| 83 | 0.542350 | 0.474810 | 1.676135 | 0.8246538E-02 | 0.3449010E-01 | 0.9384647E-03 | 0.6725194E+00 | -0.1433021E+01 | 0.6714819E-02 | -0.4807114E-02 | 0.1907706E-02 |
| 85 | -0.115480 | 2.961956 | 0.143591 | 0.5322988E-02 | 0.2194329E-01 | 0.5654560E-03 | 0.5096092E+00 | -0.3444376E+01 | 0.4123152E-02 | -0.2760483E-02 | 0.1362670E-02 |
| 86 | 1.299570 | 2.066977 | -1.036588 | 0.2452761E-01 | 0.9488262E-01 | 0.1207679E-01 | 0.1503783E+01 | -0.3732319E+01 | 0.2175889E-01 | -0.1979712E-01 | 0.1961765E-02 |
| 88 | 2.085253 | 1.176868 | -1.154367 | 0.2273432E-01 | 0.8961279E-01 | 0.1137038E-01 | 0.1402963E+01 | -0.6192706E+01 | 0.2017394E-01 | -0.1794469E-01 | 0.2229255E-02 |
| 89 | 1.762956 | 1.773467 | 1.756476 | 0.1232276E-01 | 0.6180125E-01 | 0.2552590E-02 | 0.7330431E+00 | -0.1257605E+01 | 0.1218783E-01 | -0.8925352E-02 | 0.3262480E-02 |
| 91 | 0.525060 | 1.693616 | 0.524403 | 0.7811038E-02 | 0.3231232E-01 | 0.7999313E-03 | 0.6557822E+00 | -0.1401870E+01 | 0.6268297E-02 | -0.4458513E-02 | 0.1809783E-02 |
| 93 | 0.022548 | -2.948002 | 0.097953 | 0.4467205E-02 | 0.1825866E-01 | 0.3383496E-03 | 0.4573032E+00 | -0.1955127E+01 | 0.3391015E-02 | -0.2217366E-02 | 0.1173649E-02 |
| 94 | 1.849992 | -1.790704 | -1.761151 | 0.1414390E-01 | 0.6688802E-01 | 0.3352390E-02 | 0.8522105E+00 | -0.1378526E+01 | 0.1352311E-01 | -0.1032422E-01 | 0.3198890E-02 |
| 98 | 0.358518 | -1.772717 | -0.696922 | 0.7375231E-02 | 0.3017689E-01 | 0.8953567E-03 | 0.6381137E+00 | -0.1802148E+01 | 0.5831827E-02 | -0.4119431E-02 | 0.1712395E-02 |
| 99 | 1.974025 | -2.020186 | 2.032483 | 0.1209807E-01 | 0.5703556E-01 | 0.1991557E-02 | 0.7703019E+00 | -0.1188551E+01 | 0.1133654E-01 | -0.8414180E-02 | 0.2922355E-02 |
| 101 | 2.063608 | -1.162538 | 1.204086 | 0.2389328E-01 | 0.9727059E-01 | 0.1393113E-01 | 0.1404185E+01 | -0.1415631E+02 | 0.2190285E-01 | -0.1948804E-01 | 0.2414802E-02 |
| 102 | 0.434008 | -0.807339 | -1.778853 | 0.5399696E-02 | 0.2228817E-01 | 0.4878510E-03 | 0.5138317E+00 | -0.1815044E+01 | 0.4191878E-02 | -0.2811712E-02 | 0.1380166E-02 |
| 105 | -2.130853 | 1.210601 | 1.197882 | 0.2529853E-01 | 0.9988968E-01 | 0.1409472E-01 | 0.1504012E+01 | -0.5462776E+01 | 0.2290808E-01 | -0.2084375E-01 | 0.2064337E-02 |
| 108 | -1.786435 | -1.730282 | 1.827763 | 0.1245737E-01 | 0.6264734E-01 | 0.2618498E-02 | 0.7363562E+00 | -0.1251728E+01 | 0.1236334E-01 | -0.9064842E-02 | 0.3298497E-02 |
| 110 | -1.282366 | 2.105457 | 1.106507 | 0.2575241E-01 | 0.1024978E+00 | 0.1461356E-01 | 0.1509830E+01 | -0.4791972E+01 | 0.2353107E-01 | -0.2143768E-01 | 0.2093388E-02 |
| 113 | -0.226268 | -2.246197 | -1.067311 | 0.7468102E-02 | 0.3011625E-01 | 0.9404183E-03 | 0.6528741E+00 | -0.1920833E+01 | 0.5838629E-02 | -0.4148197E-02 | 0.1690432E-02 |
| 120 | 0.300033 | -1.488759 | -1.688693 | 0.5513587E-02 | 0.2212437E-01 | 0.5400616E-03 | 0.5359604E+00 | -0.2321386E+01 | 0.4181469E-02 | -0.2831846E-02 | 0.1349623E-02 |
| 121 | 1.008906 | -2.138967 | 1.299348 | 0.2512648E-01 | 0.1007807E+00 | 0.1395093E-01 | 0.1473857E+01 | -0.4478801E+01 | 0.2298579E-01 | -0.2077642E-01 | 0.2209378E-02 |
| 127 | 1.228356 | -1.116385 | 2.099343 | 0.2213901E-01 | 0.8672201E-01 | 0.1054923E-01 | 0.1387013E+01 | -0.5613333E+01 | 0.1946553E-01 | -0.1725055E-01 | 0.2214976E-02 |
| 129 | 1.674075 | 0.515514 | 0.544791 | 0.7371641E-02 | 0.2998198E-01 | 0.7047173E-03 | 0.6417410E+00 | -0.1425387E+01 | 0.5798691E-02 | -0.4101887E-02 | 0.1696804E-02 |
| 135 | -2.001283 | 2.008185 | 2.043302 | 0.1269313E-01 | 0.5973261E-01 | 0.2131890E-02 | 0.7968004E+00 | -0.1166647E+01 | 0.1193856E-01 | -0.8943965E-02 | 0.2994594E-02 |
| 140 | -1.179289 | 1.195256 | 2.153615 | 0.2478740E-01 | 0.9744548E-01 | 0.1317599E-01 | 0.1490172E+01 | -0.4705768E+01 | 0.2229135E-01 | -0.2022134E-01 | 0.2070017E-02 |
| 163 | -1.767887 | 1.735746 | -1.742151 | 0.1155167E-01 | 0.5631595E-01 | 0.2183137E-02 | 0.7223094E+00 | -0.1296442E+01 | 0.1108089E-01 | -0.8082791E-02 | 0.2998098E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | -2.404986 | 0.018877 | 0.043548 | 0.4755249E-02 | 0.1980903E-01 | 0.2003273E-03 | 0.4677769E+00 | -0.4333924E+00 | 0.3687596E-02 | -0.2422936E-02 | 0.1264660E-02 |
| 62 | -1.839987 | 1.837508 | 1.872691 | 0.1238171E-01 | 0.5645131E-01 | 0.1258759E-02 | 0.8089223E+00 | -0.6633206E+00 | 0.1131125E-01 | -0.8509669E-02 | 0.2801579E-02 |
| 67 | -1.127833 | -1.106781 | 1.177877 | 0.5053568E-02 | 0.2079668E-01 | 0.1563593E-03 | 0.4931163E+00 | -0.1287366E+00 | 0.3893413E-02 | -0.2587655E-02 | 0.1305757E-02 |
| 69 | 0.029758 | -0.061874 | 2.336715 | 0.4328274E-02 | 0.1788522E-01 | 0.1458141E-03 | 0.4429046E+00 | -0.3672907E+00 | 0.3310930E-02 | -0.2150555E-02 | 0.1160375E-02 |
| 74 | -0.107216 | -2.415105 | -0.065826 | 0.3971984E-02 | 0.1629143E-01 | 0.1202487E-03 | 0.4213728E+00 | -0.2293071E+00 | 0.3001270E-02 | -0.1929683E-02 | 0.1071587E-02 |
| 75 | -0.201614 | -0.438229 | -2.600804 | 0.3026840E-02 | 0.1208531E-01 | 0.8742944E-04 | 0.3611364E+00 | -0.7519513E+00 | 0.2196070E-02 | -0.1370813E-02 | 0.8252572E-03 |
| 81 | 1.102911 | 1.077849 | 1.069739 | 0.4492170E-02 | 0.1839273E-01 | 0.1238077E-03 | 0.4582059E+00 | -0.2039548E+00 | 0.3416607E-02 | -0.2235032E-02 | 0.1181575E-02 |
| 84 | -1.158089 | 1.089506 | -1.127355 | 0.5045379E-02 | 0.2073885E-01 | 0.1553111E-03 | 0.4931565E+00 | -0.2752744E+00 | 0.3882621E-02 | -0.2580529E-02 | 0.1302092E-02 |
| 97 | 1.780428 | -1.830798 | 1.835750 | 0.1163981E-01 | 0.5308151E-01 | 0.1070259E-02 | 0.7760919E+00 | -0.5775194E+00 | 0.1056342E-01 | -0.7856470E-02 | 0.2706954E-02 |
| 100 | 0.929822 | -1.141009 | -1.262231 | 0.4229223E-02 | 0.1739286E-01 | 0.1361091E-03 | 0.4382039E+00 | -0.4994940E+00 | 0.3216378E-02 | -0.2084541E-02 | 0.1131838E-02 |
| 128 | 2.307164 | 0.005354 | 0.026547 | 0.4109687E-02 | 0.1700401E-01 | 0.1286906E-03 | 0.4273101E+00 | -0.3231671E+00 | 0.3136751E-02 | -0.2022499E-02 | 0.1114251E-02 |
| 133 | 1.826483 | 1.781513 | -1.803207 | 0.1212990E-01 | 0.5545778E-01 | 0.1163058E-02 | 0.7956942E+00 | -0.6119667E+00 | 0.1108161E-01 | -0.8298768E-02 | 0.2782839E-02 |
| 141 | 0.002095 | 2.313603 | 0.031967 | 0.4411787E-02 | 0.1835707E-01 | 0.1494007E-03 | 0.4454860E+00 | -0.3103257E+00 | 0.3400253E-02 | -0.2211240E-02 | 0.1189013E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 117 | 1 | 13 | 2.478210 | 2.479258 | 29 |
| 2 | 152 | 1 | 24 | 1.962298 | 1.962833 | 23 |
| 3 | 112 | 1 | 26 | 1.895779 | 1.896422 | 25 |
| 4 | 122 | 1 | 33 | 1.954704 | 1.955507 | 28 |
| 5 | 118 | 1 | 39 | 1.939294 | 1.940081 | 25 |
| 6 | 116 | 1 | 41 | 1.725624 | 1.725639 | 23 |
| 7 | 153 | 2 | 13 | 1.561816 | 1.561847 | 21 |
| 8 | 173 | 2 | 14 | 1.543773 | 1.543876 | 21 |
| 9 | 178 | 2 | 15 | 1.569384 | 1.569432 | 21 |
| 10 | 78 | 2 | 16 | 1.575007 | 1.575016 | 22 |
| 11 | 143 | 3 | 15 | 2.404139 | 2.405472 | 28 |
| 12 | 159 | 3 | 23 | 1.894007 | 1.894415 | 23 |
| 13 | 161 | 3 | 25 | 1.914862 | 1.915308 | 23 |
| 14 | 154 | 3 | 34 | 1.975881 | 1.976500 | 23 |
| 15 | 155 | 3 | 40 | 1.956879 | 1.957476 | 23 |
| 16 | 165 | 3 | 43 | 1.735428 | 1.735432 | 22 |
| 17 | 139 | 4 | 16 | 2.454640 | 2.455795 | 29 |
| 18 | 164 | 4 | 22 | 1.915623 | 1.916070 | 23 |
| 19 | 156 | 4 | 27 | 1.948181 | 1.948538 | 23 |
| 20 | 160 | 4 | 35 | 1.946342 | 1.946887 | 23 |
| 21 | 162 | 4 | 38 | 1.905491 | 1.906026 | 23 |
| 22 | 166 | 4 | 44 | 1.736258 | 1.736263 | 22 |
| 23 | 167 | 5 | 13 | 2.436350 | 2.437436 | 27 |
| 24 | 95 | 5 | 18 | 1.942234 | 1.942612 | 25 |
| 25 | 176 | 5 | 28 | 1.801991 | 1.802102 | 22 |
| 26 | 96 | 5 | 29 | 2.088048 | 2.088586 | 25 |
| 27 | 92 | 5 | 39 | 1.964831 | 1.965438 | 24 |
| 28 | 174 | 5 | 45 | 1.743030 | 1.743048 | 22 |
| 29 | 142 | 6 | 15 | 2.545931 | 2.546923 | 29 |
| 30 | 146 | 6 | 20 | 1.909253 | 1.909676 | 23 |
| 31 | 90 | 6 | 27 | 1.916405 | 1.916853 | 28 |
| 32 | 145 | 6 | 31 | 1.934743 | 1.935304 | 23 |
| 33 | 144 | 6 | 40 | 1.938416 | 1.939045 | 26 |
| 34 | 147 | 6 | 46 | 1.733782 | 1.733783 | 20 |
| 35 | 170 | 7 | 16 | 2.458063 | 2.458583 | 27 |
| 36 | 171 | 7 | 19 | 1.814743 | 1.815076 | 23 |
| 37 | 179 | 7 | 25 | 1.956192 | 1.956515 | 23 |
| 38 | 172 | 7 | 32 | 1.960476 | 1.961027 | 23 |
| 39 | 168 | 7 | 38 | 2.020269 | 2.020841 | 25 |
| 40 | 177 | 7 | 47 | 1.740947 | 1.740959 | 21 |
| 41 | 106 | 8 | 14 | 2.377824 | 2.379402 | 27 |
| 42 | 136 | 8 | 17 | 1.943650 | 1.944098 | 23 |
| 43 | 138 | 8 | 26 | 1.983888 | 1.984360 | 25 |
| 44 | 55 | 8 | 30 | 1.902078 | 1.902711 | 27 |
| 45 | 137 | 8 | 37 | 1.921333 | 1.922680 | 27 |
| 46 | 54 | 8 | 48 | 1.734703 | 1.734711 | 22 |
| 47 | 109 | 9 | 14 | 2.422087 | 2.423607 | 27 |
| 48 | 64 | 9 | 19 | 2.209509 | 2.210051 | 25 |
| 49 | 158 | 9 | 23 | 1.974457 | 1.974999 | 23 |
| 50 | 57 | 9 | 30 | 1.984521 | 1.985296 | 24 |
| 51 | 107 | 9 | 36 | 1.740617 | 1.740665 | 23 |
| 52 | 150 | 9 | 49 | 1.739657 | 1.739693 | 24 |
| 53 | 148 | 10 | 16 | 2.458200 | 2.459249 | 29 |
| 54 | 63 | 10 | 17 | 1.930954 | 1.931406 | 24 |
| 55 | 111 | 10 | 24 | 1.912958 | 1.913483 | 25 |
| 56 | 149 | 10 | 32 | 1.935146 | 1.935799 | 25 |
| 57 | 175 | 10 | 35 | 1.941053 | 1.941632 | 23 |
| 58 | 151 | 10 | 50 | 1.734730 | 1.734732 | 20 |
| 59 | 126 | 11 | 13 | 2.532114 | 2.533121 | 29 |
| 60 | 131 | 11 | 20 | 1.961148 | 1.961740 | 25 |
| 61 | 180 | 11 | 22 | 1.975634 | 1.976260 | 23 |
| 62 | 103 | 11 | 29 | 1.868358 | 1.868990 | 23 |
| 63 | 124 | 11 | 33 | 1.941386 | 1.942087 | 26 |
| 64 | 132 | 11 | 51 | 1.726865 | 1.726878 | 21 |
| 65 | 87 | 12 | 15 | 2.523796 | 2.524725 | 29 |
| 66 | 104 | 12 | 18 | 1.934742 | 1.935251 | 25 |
| 67 | 125 | 12 | 21 | 1.912865 | 1.914167 | 27 |
| 68 | 134 | 12 | 31 | 1.951473 | 1.952042 | 23 |
| 69 | 157 | 12 | 34 | 1.925066 | 1.925630 | 23 |
| 70 | 130 | 12 | 42 | 1.735096 | 1.735099 | 21 |
| 71 | 123 | 14 | 21 | 3.278853 | 3.338522 | 37 |
| 72 | 114 | 14 | 28 | 3.087879 | 3.090295 | 33 |
| 73 | 56 | 21 | 36 | 3.151436 | 3.154396 | 33 |
| 74 | 169 | 21 | 52 | 1.005845 | 1.005940 | 18 |
| 75 | 119 | 28 | 52 | 1.696535 | 1.701909 | 24 |
| 76 | 115 | 28 | 53 | 1.744850 | 1.745888 | 25 |
| 77 | 181 | 37 | 53 | 1.003761 | 1.003887 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 55854.57 |
| System | 431.03 |
| Elapsed | 57286.15 |
Report data
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