GENERAL INFO
| Title: | /PMoW P01Mo00W11O39-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115217 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO39PW11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -6 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -390.8794 | eV |
| Kinetic Energy | 404.0058 | eV |
| Coulomb (Steric+OrbInt) Energy | -26.6907 | eV |
| XC Energy | -403.4040 | eV |
| Solvation | -42.7648 | eV |
| Total Bonding Energy | -459.7330 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000063435 |
| Orthogonalized Fragments: | 0.00046322057566 |
| SCF: | 0.00035017952954 |
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 |
|---|---|---|---|
| -0.25342208 | -0.81730550 | 2.67613544 | 2.80961063 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.29976080 | 5.25477674 | -3.19554995 | 14.00095439 | 6.03853588 | 1.29880640 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.969245 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.519 | 41.720 | 223.224 | 314.464 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 127.521 | 129.298 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 212.370 | 218.332 | |
| G (kJ.mol-1 // kcal.mol-1) | -44206.3 // -10565.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.085268 | -2.554259 | 2.568247 |
| W | 0.103751 | 2.506709 | -2.519827 |
| W | -0.078385 | 2.553871 | 2.518316 |
| W | 2.426323 | -2.631479 | -0.006824 |
| W | 2.594002 | 2.521744 | -0.126678 |
| W | -2.569903 | 2.488131 | 0.066036 |
| W | -2.566859 | -2.515790 | -0.104734 |
| W | -2.495566 | -0.235770 | -2.676637 |
| W | -2.534406 | 0.119327 | 2.587224 |
| W | 2.548768 | -0.131098 | 2.539433 |
| W | 2.484359 | -0.049782 | -2.642488 |
| P | -0.072453 | -0.048783 | -0.039013 |
| O | 0.834693 | -0.958972 | 0.858922 |
| O | -1.023088 | -0.905473 | -0.904752 |
| O | 0.856400 | 0.833551 | -0.940069 |
| O | -0.900192 | 0.895054 | 0.909939 |
| O | -3.012696 | -1.141072 | 1.189115 |
| O | 2.993137 | -1.192516 | -1.160530 |
| O | -3.025967 | 1.157974 | -1.097214 |
| O | 3.021989 | 1.196888 | 1.218051 |
| O | 1.335982 | -1.173287 | -3.329263 |
| O | 1.133542 | 1.148166 | 3.014376 |
| O | -1.169853 | 1.162254 | -3.006538 |
| O | -1.180941 | -1.153928 | 3.070912 |
| O | -1.156268 | 3.028980 | -1.133720 |
| O | -1.205022 | -3.007345 | 1.242836 |
| O | 1.161556 | 3.022679 | 1.169184 |
| O | 1.170055 | -3.255640 | -1.091026 |
| O | 3.328893 | -1.481841 | 1.522692 |
| O | -3.416484 | -1.552688 | -1.521838 |
| O | 3.392801 | 1.514443 | -1.441621 |
| O | -3.400977 | 1.503158 | 1.556842 |
| O | 1.446358 | -1.465667 | 3.430250 |
| O | 1.525267 | 1.534377 | -3.364166 |
| O | -1.494921 | 1.500561 | 3.422752 |
| O | -1.776134 | -1.432282 | -3.734724 |
| O | -1.510127 | -3.590342 | -1.295969 |
| O | -1.503377 | 3.365157 | 1.523260 |
| O | 1.490524 | -3.393828 | 1.585080 |
| O | 1.473898 | 3.393355 | -1.449966 |
| O | -0.214907 | -3.742126 | 3.801794 |
| O | 3.861501 | -0.166648 | -3.719845 |
| O | -0.193599 | 3.731448 | -3.717389 |
| O | 0.223242 | 3.757043 | 3.740285 |
| O | 3.737595 | -3.775255 | -0.182947 |
| O | 3.774555 | 3.760239 | 0.193291 |
| O | -3.774269 | 3.721111 | -0.205820 |
| O | -3.830506 | -3.661070 | 0.232745 |
| O | -3.855473 | 0.320502 | -3.632367 |
| O | -3.748727 | -0.187519 | 3.793033 |
| O | 3.738949 | 0.169281 | 3.772533 |
| H | -0.523805 | -3.380845 | -1.286883 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 75 |
| 3,+1 | 37 |
| 3,+3 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.085268 | -2.554259 | 2.568247 | 0.4361414E+07 |
| 2 | 0.103751 | 2.506709 | -2.519827 | 0.4361414E+07 |
| 3 | -0.078385 | 2.553871 | 2.518316 | 0.4361415E+07 |
| 4 | 2.426323 | -2.631479 | -0.006824 | 0.4361415E+07 |
| 5 | 2.594002 | 2.521744 | -0.126678 | 0.4361415E+07 |
| 6 | -2.569903 | 2.488131 | 0.066036 | 0.4361414E+07 |
| 7 | -2.566859 | -2.515790 | -0.104734 | 0.4361415E+07 |
| 8 | -2.495566 | -0.235770 | -2.676637 | 0.4361415E+07 |
| 9 | -2.534406 | 0.119327 | 2.587224 | 0.4361414E+07 |
| 10 | 2.548768 | -0.131098 | 2.539433 | 0.4361415E+07 |
| 11 | 2.484359 | -0.049782 | -2.642488 | 0.4361415E+07 |
| 12 | -0.072453 | -0.048783 | -0.039013 | 0.2439534E+04 |
| 13 | 0.834693 | -0.958972 | 0.858922 | 0.3187851E+03 |
| 14 | -1.023088 | -0.905473 | -0.904752 | 0.3187811E+03 |
| 15 | 0.856400 | 0.833551 | -0.940069 | 0.3187902E+03 |
| 16 | -0.900192 | 0.895054 | 0.909939 | 0.3187731E+03 |
| 17 | -3.012696 | -1.141072 | 1.189115 | 0.3188680E+03 |
| 18 | 2.993137 | -1.192516 | -1.160530 | 0.3188114E+03 |
| 19 | -3.025967 | 1.157974 | -1.097214 | 0.3190007E+03 |
| 20 | 3.021989 | 1.196888 | 1.218051 | 0.3188449E+03 |
| 21 | 1.335982 | -1.173287 | -3.329263 | 0.3193414E+03 |
| 22 | 1.133542 | 1.148166 | 3.014376 | 0.3188719E+03 |
| 23 | -1.169853 | 1.162254 | -3.006538 | 0.3188260E+03 |
| 24 | -1.180941 | -1.153928 | 3.070912 | 0.3188697E+03 |
| 25 | -1.156268 | 3.028980 | -1.133720 | 0.3188583E+03 |
| 26 | -1.205022 | -3.007345 | 1.242836 | 0.3188686E+03 |
| 27 | 1.161556 | 3.022679 | 1.169184 | 0.3188813E+03 |
| 28 | 1.170055 | -3.255640 | -1.091026 | 0.3192091E+03 |
| 29 | 3.328893 | -1.481841 | 1.522692 | 0.3189965E+03 |
| 30 | -3.416484 | -1.552688 | -1.521838 | 0.3189147E+03 |
| 31 | 3.392801 | 1.514443 | -1.441621 | 0.3190309E+03 |
| 32 | -3.400977 | 1.503158 | 1.556842 | 0.3189368E+03 |
| 33 | 1.446358 | -1.465667 | 3.430250 | 0.3189288E+03 |
| 34 | 1.525267 | 1.534377 | -3.364166 | 0.3189194E+03 |
| 35 | -1.494921 | 1.500561 | 3.422752 | 0.3189426E+03 |
| 36 | -1.776134 | -1.432282 | -3.734724 | 0.3192954E+03 |
| 37 | -1.510127 | -3.590342 | -1.295969 | 0.3187232E+03 |
| 38 | -1.503377 | 3.365157 | 1.523260 | 0.3189502E+03 |
| 39 | 1.490524 | -3.393828 | 1.585080 | 0.3189307E+03 |
| 40 | 1.473898 | 3.393355 | -1.449966 | 0.3189263E+03 |
| 41 | -0.214907 | -3.742126 | 3.801794 | 0.3193127E+03 |
| 42 | 3.861501 | -0.166648 | -3.719845 | 0.3192528E+03 |
| 43 | -0.193599 | 3.731448 | -3.717389 | 0.3193153E+03 |
| 44 | 0.223242 | 3.757043 | 3.740285 | 0.3192978E+03 |
| 45 | 3.737595 | -3.775255 | -0.182947 | 0.3192667E+03 |
| 46 | 3.774555 | 3.760239 | 0.193291 | 0.3192999E+03 |
| 47 | -3.774269 | 3.721111 | -0.205820 | 0.3192843E+03 |
| 48 | -3.830506 | -3.661070 | 0.232745 | 0.3193166E+03 |
| 49 | -3.855473 | 0.320502 | -3.632367 | 0.3192551E+03 |
| 50 | -3.748727 | -0.187519 | 3.793033 | 0.3193124E+03 |
| 51 | 3.738949 | 0.169281 | 3.772533 | 0.3193033E+03 |
| 52 | -0.523805 | -3.380845 | -1.286883 | 0.4261076E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -2.967131 | -0.930124 | -2.051129 | 0.1302890E+00 | 0.5042581E+00 | 0.8788209E+00 | 0.4575867E+01 | 0.2498151E-01 | 0.1801854E+00 | -0.2343064E+00 | -0.5412092E-01 |
| 55 | -2.771771 | -0.551013 | 1.839658 | 0.1396328E+00 | 0.5829923E+00 | 0.1085899E+01 | 0.4442177E+01 | 0.1022512E-01 | 0.2050719E+00 | -0.2643956E+00 | -0.5932378E-01 |
| 56 | -1.685932 | 0.496414 | 1.713081 | 0.3993366E-01 | 0.1558914E+00 | 0.5720268E-01 | 0.2062321E+01 | 0.1274399E-01 | 0.3937764E-01 | -0.3978245E-01 | -0.4048024E-03 |
| 61 | -3.230821 | 0.064627 | -3.192396 | 0.2343905E+00 | 0.8604383E+00 | 0.2958964E+01 | 0.7136088E+01 | 0.2189322E-01 | 0.3992465E+00 | -0.5833835E+00 | -0.1841370E+00 |
| 62 | -3.191139 | -0.046076 | 3.239276 | 0.2431856E+00 | 0.8829964E+00 | 0.3171886E+01 | 0.7394076E+01 | 0.8789518E-03 | 0.4192053E+00 | -0.6176615E+00 | -0.1984562E+00 |
| 63 | -1.788861 | 0.506220 | -2.835063 | 0.1339716E+00 | 0.5596986E+00 | 0.1002423E+01 | 0.4318639E+01 | 0.1426272E-01 | 0.1939971E+00 | -0.2480696E+00 | -0.5407246E-01 |
| 67 | -1.969769 | 0.855259 | 3.014751 | 0.1512124E+00 | 0.5983064E+00 | 0.1224541E+01 | 0.4943130E+01 | 0.4248786E-01 | 0.2229472E+00 | -0.2963177E+00 | -0.7337055E-01 |
| 71 | -0.838570 | 2.968483 | 1.977960 | 0.1524348E+00 | 0.6014223E+00 | 0.1242726E+01 | 0.4983950E+01 | 0.3939342E-01 | 0.2251312E+00 | -0.2999067E+00 | -0.7477558E-01 |
| 74 | -0.586359 | -1.805079 | 2.819958 | 0.1354109E+00 | 0.5665673E+00 | 0.1019490E+01 | 0.4342944E+01 | 0.8574679E-02 | 0.1969517E+00 | -0.2522615E+00 | -0.5530982E-01 |
| 75 | -0.216569 | -1.281578 | -3.498985 | 0.5448457E-02 | 0.2153378E-01 | 0.8697629E-03 | 0.5398610E+00 | 0.1257395E+00 | 0.4073349E-02 | -0.2763253E-02 | 0.1310097E-02 |
| 79 | 0.036240 | -3.344131 | -1.212735 | 0.4247232E-01 | 0.1197404E+00 | 0.7924776E-01 | 0.2975427E+01 | 0.7650477E-02 | 0.3480167E-01 | -0.3966825E-01 | -0.4866582E-02 |
| 82 | -0.405756 | 0.332774 | 0.344899 | 0.1954958E+00 | 0.6517307E+00 | 0.2014270E+01 | 0.6962641E+01 | 0.3065911E-02 | 0.2976954E+00 | -0.4324581E+00 | -0.1347627E+00 |
| 87 | 0.292919 | -0.417678 | 0.324416 | 0.1982254E+00 | 0.6720818E+00 | 0.2117878E+01 | 0.6909658E+01 | 0.4878678E-02 | 0.3055076E+00 | -0.4429947E+00 | -0.1374871E+00 |
| 90 | 2.711849 | -1.862936 | -0.623390 | 0.1437427E+00 | 0.5929819E+00 | 0.1147084E+01 | 0.4583687E+01 | 0.7369833E-02 | 0.2120821E+00 | -0.2759188E+00 | -0.6383665E-01 |
| 92 | 1.923934 | -3.015367 | 0.838933 | 0.1243359E+00 | 0.4846548E+00 | 0.7939735E+00 | 0.4403943E+01 | 0.1768288E-01 | 0.1697088E+00 | -0.2182539E+00 | -0.4854510E-01 |
| 95 | 2.885145 | -2.015878 | 0.798070 | 0.9289636E-01 | 0.3730612E+00 | 0.4223240E+00 | 0.3519635E+01 | 0.3384650E-02 | 0.1168868E+00 | -0.1405084E+00 | -0.2362153E-01 |
| 97 | 3.228538 | -0.113011 | -3.225318 | 0.2346291E+00 | 0.8515206E+00 | 0.2938431E+01 | 0.7223058E+01 | 0.1718136E-01 | 0.3981944E+00 | -0.5835086E+00 | -0.1853142E+00 |
| 99 | 3.192617 | 0.030807 | 3.206477 | 0.2424614E+00 | 0.8718970E+00 | 0.3129083E+01 | 0.7451076E+01 | 0.5279693E-02 | 0.4160066E+00 | -0.6140390E+00 | -0.1980324E+00 |
| 101 | 2.946046 | 0.772008 | -2.000701 | 0.8095397E-01 | 0.3277420E+00 | 0.3128358E+00 | 0.3185258E+01 | 0.5647870E-02 | 0.9812129E-01 | -0.1143071E+00 | -0.1618578E-01 |
| 102 | 2.783693 | 0.576589 | 1.832569 | 0.1422194E+00 | 0.6008649E+00 | 0.1145688E+01 | 0.4443936E+01 | 0.1423784E-01 | 0.2114027E+00 | -0.2725891E+00 | -0.6118646E-01 |
| 104 | 1.660300 | -0.539547 | 1.666976 | 0.3378916E-01 | 0.1296318E+00 | 0.3720654E-01 | 0.1877287E+01 | 0.5898996E-01 | 0.3174513E-01 | -0.3108232E-01 | 0.6628144E-03 |
| 105 | 1.692092 | 1.647344 | -0.528251 | 0.3251279E-01 | 0.1243135E+00 | 0.3381948E-01 | 0.1835912E+01 | 0.4019959E-01 | 0.3022844E-01 | -0.2937851E-01 | 0.8499291E-03 |
| 106 | -1.757051 | -1.671561 | -0.488250 | 0.4948388E-01 | 0.1976388E+00 | 0.9914476E-01 | 0.2325487E+01 | 0.1371622E-01 | 0.5209007E-01 | -0.5477043E-01 | -0.2680369E-02 |
| 107 | -3.249955 | -3.134860 | 0.076678 | 0.2429365E+00 | 0.8998969E+00 | 0.3214859E+01 | 0.7242833E+01 | 0.1209093E-02 | 0.4215579E+00 | -0.6181417E+00 | -0.1965837E+00 |
| 108 | -1.701623 | 1.659120 | 0.479758 | 0.4086068E-01 | 0.1598069E+00 | 0.6072146E-01 | 0.2090228E+01 | 0.2257263E-01 | 0.4055251E-01 | -0.4115330E-01 | -0.6007934E-03 |
| 110 | -1.812895 | 2.761145 | -0.571732 | 0.1433412E+00 | 0.5945742E+00 | 0.1146826E+01 | 0.4550148E+01 | 0.1149492E-01 | 0.2118207E+00 | -0.2749979E+00 | -0.6317718E-01 |
| 111 | -1.993696 | 2.935099 | 0.837333 | 0.1215064E+00 | 0.4873578E+00 | 0.7657461E+00 | 0.4214669E+01 | 0.1566221E-01 | 0.1668118E+00 | -0.2117842E+00 | -0.4497235E-01 |
| 114 | -0.575810 | 1.786081 | -2.762827 | 0.1482798E+00 | 0.6325536E+00 | 0.1259288E+01 | 0.4525355E+01 | 0.1911613E-01 | 0.2246977E+00 | -0.2912570E+00 | -0.6655928E-01 |
| 115 | 0.084150 | 3.204332 | 3.179009 | 0.2415242E+00 | 0.8782173E+00 | 0.3128355E+01 | 0.7349858E+01 | 0.2264662E-02 | 0.4153184E+00 | -0.6110825E+00 | -0.1957641E+00 |
| 117 | -0.829202 | 1.983945 | 2.980334 | 0.1286872E+00 | 0.5122433E+00 | 0.8662083E+00 | 0.4412612E+01 | 0.2288169E-01 | 0.1795543E+00 | -0.2310478E+00 | -0.5149351E-01 |
| 118 | 0.466522 | 1.635166 | -1.694440 | 0.4419274E-01 | 0.1750746E+00 | 0.7459238E-01 | 0.2174245E+01 | 0.1241103E-01 | 0.4503972E-01 | -0.4631079E-01 | -0.1271075E-02 |
| 119 | -0.056343 | 3.168892 | -3.167297 | 0.2431374E+00 | 0.8891245E+00 | 0.3187871E+01 | 0.7340690E+01 | 0.1075449E-02 | 0.4201369E+00 | -0.6179927E+00 | -0.1978558E+00 |
| 121 | 0.567160 | 1.800218 | 2.766575 | 0.1472944E+00 | 0.6155498E+00 | 0.1219583E+01 | 0.4598969E+01 | 0.1198799E-01 | 0.2205456E+00 | -0.2872037E+00 | -0.6665812E-01 |
| 122 | -0.480200 | 1.689549 | 1.680382 | 0.4085672E-01 | 0.1619645E+00 | 0.6180912E-01 | 0.2062050E+01 | 0.2528096E-01 | 0.4090987E-01 | -0.4132862E-01 | -0.4187461E-03 |
| 123 | 0.861083 | 1.976142 | -2.952019 | 0.1512995E+00 | 0.6069222E+00 | 0.1237946E+01 | 0.4877635E+01 | 0.5783095E-01 | 0.2245014E+00 | -0.2972723E+00 | -0.7277086E-01 |
| 126 | 0.832574 | 2.959420 | -1.940101 | 0.1393300E+00 | 0.5534441E+00 | 0.1028236E+01 | 0.4662444E+01 | 0.3392651E-01 | 0.1997574E+00 | -0.2611538E+00 | -0.6139640E-01 |
| 128 | 1.638898 | 0.384054 | -1.758979 | 0.3540173E-01 | 0.1350137E+00 | 0.4254504E-01 | 0.1948092E+01 | 0.3792940E-01 | 0.3346142E-01 | -0.3316940E-01 | 0.2920122E-03 |
| 130 | 1.950856 | -0.839205 | 2.996003 | 0.1408308E+00 | 0.5597406E+00 | 0.1056299E+01 | 0.4693059E+01 | 0.2774493E-01 | 0.2027441E+00 | -0.2655530E+00 | -0.6280893E-01 |
| 131 | 1.862467 | -0.655924 | -3.013216 | 0.2377959E+00 | 0.9084800E+00 | 0.3146284E+01 | 0.6923172E+01 | 0.1549556E-01 | 0.4134785E+00 | -0.5998369E+00 | -0.1863585E+00 |
| 134 | 2.950033 | -0.854821 | 1.985596 | 0.1757434E+00 | 0.6912289E+00 | 0.1685211E+01 | 0.5496963E+01 | 0.5085125E-01 | 0.2735240E+00 | -0.3742407E+00 | -0.1007167E+00 |
| 136 | -3.221080 | 3.154378 | -0.080507 | 0.2392380E+00 | 0.8715364E+00 | 0.3066540E+01 | 0.7289729E+01 | 0.7578700E-02 | 0.4099754E+00 | -0.6020667E+00 | -0.1920913E+00 |
| 137 | -2.800435 | 1.769247 | -0.558342 | 0.1899641E+00 | 0.7775015E+00 | 0.2062070E+01 | 0.5563711E+01 | 0.1810933E-01 | 0.3098250E+00 | -0.4252746E+00 | -0.1154496E+00 |
| 138 | -2.992407 | 1.956720 | 0.858719 | 0.1330210E+00 | 0.5240540E+00 | 0.9260244E+00 | 0.4557961E+01 | 0.2379782E-01 | 0.1868681E+00 | -0.2427226E+00 | -0.5585457E-01 |
| 142 | 0.301546 | 0.309229 | -0.403775 | 0.1988549E+00 | 0.6776631E+00 | 0.2141546E+01 | 0.6889056E+01 | 0.1800895E-02 | 0.3074630E+00 | -0.4455101E+00 | -0.1380472E+00 |
| 143 | 0.834082 | -2.984403 | 2.031676 | 0.1547916E+00 | 0.6188010E+00 | 0.1297990E+01 | 0.4969444E+01 | 0.5762269E-01 | 0.2312626E+00 | -0.3078249E+00 | -0.7656230E-01 |
| 144 | 1.792515 | 0.548313 | 2.775191 | 0.1313782E+00 | 0.5504373E+00 | 0.9511924E+00 | 0.4250538E+01 | 0.1230966E-01 | 0.1892252E+00 | -0.2408410E+00 | -0.5161584E-01 |
| 146 | 1.968917 | 0.791490 | -3.005290 | 0.1274163E+00 | 0.4961255E+00 | 0.8375759E+00 | 0.4481223E+01 | 0.2050926E-01 | 0.1753230E+00 | -0.2266145E+00 | -0.5129158E-01 |
| 147 | -0.012838 | 2.949159 | 0.032345 | 0.5415094E-02 | 0.2197510E-01 | 0.6434979E-03 | 0.5236312E+00 | 0.1024045E+02 | 0.4141969E-02 | -0.2790163E-02 | 0.1351807E-02 |
| 148 | 1.598988 | -1.760235 | 0.417036 | 0.3980586E-01 | 0.1543982E+00 | 0.5733856E-01 | 0.2071171E+01 | 0.1092468E-01 | 0.3905741E-01 | -0.3951527E-01 | -0.4578641E-03 |
| 149 | -1.980119 | -3.071297 | -0.728338 | 0.1536709E+00 | 0.5789236E+00 | 0.1234265E+01 | 0.5247806E+01 | 0.1156387E+00 | 0.2230739E+00 | -0.3014169E+00 | -0.7834298E-01 |
| 150 | -3.000149 | -1.992427 | -0.862493 | 0.1537919E+00 | 0.6093686E+00 | 0.1275674E+01 | 0.4992163E+01 | 0.6478501E-01 | 0.2283142E+00 | -0.3042863E+00 | -0.7597208E-01 |
| 151 | -1.725379 | -0.551967 | -1.750663 | 0.4550225E-01 | 0.1812530E+00 | 0.8251441E-01 | 0.2204869E+01 | 0.1437720E-01 | 0.4686047E-01 | -0.4840768E-01 | -0.1547211E-02 |
| 152 | -2.105792 | -0.882307 | -3.246481 | 0.2342937E+00 | 0.9038246E+00 | 0.3060527E+01 | 0.6788860E+01 | 0.1605634E-01 | 0.4063015E+00 | -0.5866469E+00 | -0.1803454E+00 |
| 153 | -1.809519 | -0.560422 | 2.827282 | 0.1471448E+00 | 0.6200810E+00 | 0.1226773E+01 | 0.4557637E+01 | 0.1547077E-01 | 0.2211012E+00 | -0.2871821E+00 | -0.6608092E-01 |
| 154 | 1.338825 | -2.147595 | -2.144946 | 0.7025121E-02 | 0.2873799E-01 | 0.1362012E-02 | 0.6178927E+00 | 0.7688866E+00 | 0.5529540E-02 | -0.3874582E-02 | 0.1654958E-02 |
| 155 | -0.462656 | -0.393455 | -0.388325 | 0.2076910E+00 | 0.7718836E+00 | 0.2528258E+01 | 0.6502658E+01 | 0.3696635E-01 | 0.3377846E+00 | -0.4825982E+00 | -0.1448137E+00 |
| 156 | 0.809073 | -1.964143 | 3.008579 | 0.1417762E+00 | 0.5645106E+00 | 0.1070465E+01 | 0.4705580E+01 | 0.3285328E-01 | 0.2047663E+00 | -0.2684050E+00 | -0.6363868E-01 |
| 157 | 0.448092 | -1.722475 | 1.679223 | 0.4074546E-01 | 0.1605338E+00 | 0.6093413E-01 | 0.2070994E+01 | 0.1249201E-01 | 0.4060832E-01 | -0.4108319E-01 | -0.4748730E-03 |
| 158 | 1.986404 | 2.968487 | -0.828757 | 0.1431921E+00 | 0.5664099E+00 | 0.1090891E+01 | 0.4768124E+01 | 0.2832016E-01 | 0.2069313E+00 | -0.2722602E+00 | -0.6532888E-01 |
| 160 | -1.839710 | -2.759705 | 0.609393 | 0.1273959E+00 | 0.5311661E+00 | 0.8904521E+00 | 0.4184484E+01 | 0.1956617E-01 | 0.1811383E+00 | -0.2294852E+00 | -0.4834682E-01 |
| 162 | 1.742576 | -2.964931 | -0.585916 | 0.2205446E+00 | 0.8647729E+00 | 0.2729624E+01 | 0.6415127E+01 | 0.2581790E-01 | 0.3752800E+00 | -0.5343667E+00 | -0.1590867E+00 |
| 163 | 2.804397 | 1.813780 | 0.589779 | 0.1411348E+00 | 0.5928261E+00 | 0.1121417E+01 | 0.4447093E+01 | 0.1293568E-01 | 0.2086524E+00 | -0.2690982E+00 | -0.6044586E-01 |
| 164 | 3.007724 | 1.972495 | -0.832479 | 0.1864325E+00 | 0.7312131E+00 | 0.1911854E+01 | 0.5733748E+01 | 0.4825806E-01 | 0.2965602E+00 | -0.4103171E+00 | -0.1137569E+00 |
| 165 | 3.232769 | 3.191618 | 0.045791 | 0.2419860E+00 | 0.8692847E+00 | 0.3113098E+01 | 0.7449062E+01 | 0.5409886E-02 | 0.4146872E+00 | -0.6120533E+00 | -0.1973661E+00 |
| 166 | -2.978387 | 0.855115 | 2.026351 | 0.1469072E+00 | 0.5870224E+00 | 0.1159429E+01 | 0.4801352E+01 | 0.4395031E-01 | 0.2152746E+00 | -0.2837936E+00 | -0.6851902E-01 |
| 167 | 2.739488 | -0.658330 | -1.851290 | 0.1401281E+00 | 0.5761374E+00 | 0.1084812E+01 | 0.4521636E+01 | 0.6867469E-02 | 0.2045681E+00 | -0.2651018E+00 | -0.6053371E-01 |
| 169 | -0.604559 | -2.777616 | 1.857586 | 0.1531881E+00 | 0.6440715E+00 | 0.1334911E+01 | 0.4692317E+01 | 0.2373627E-01 | 0.2332698E+00 | -0.3055216E+00 | -0.7225187E-01 |
| 170 | -0.076551 | -3.196584 | 3.235222 | 0.2431342E+00 | 0.8841526E+00 | 0.3173901E+01 | 0.7381807E+01 | 0.1591812E-02 | 0.4193023E+00 | -0.6175664E+00 | -0.1982641E+00 |
| 171 | -0.567512 | 2.766703 | -1.778368 | 0.1385360E+00 | 0.5791067E+00 | 0.1065448E+01 | 0.4413592E+01 | 0.7444693E-02 | 0.2030153E+00 | -0.2612539E+00 | -0.5823864E-01 |
| 172 | 1.830405 | 2.771641 | 0.560400 | 0.1216564E+00 | 0.5143597E+00 | 0.8126902E+00 | 0.4001641E+01 | 0.1401288E-01 | 0.1714884E+00 | -0.2143869E+00 | -0.4289848E-01 |
| 173 | -2.786111 | -1.781918 | 0.585761 | 0.1399983E+00 | 0.5882539E+00 | 0.1097687E+01 | 0.4421668E+01 | 0.1263378E-01 | 0.2064200E+00 | -0.2657765E+00 | -0.5935649E-01 |
| 174 | 3.134799 | -3.250068 | -0.101762 | 0.2367016E+00 | 0.8635922E+00 | 0.3004528E+01 | 0.7227250E+01 | 0.1355859E-01 | 0.4039902E+00 | -0.5920824E+00 | -0.1880922E+00 |
| 175 | 0.584545 | 2.787723 | 1.794255 | 0.1587859E+00 | 0.6617465E+00 | 0.1434425E+01 | 0.4848508E+01 | 0.1859255E-01 | 0.2439779E+00 | -0.3225191E+00 | -0.7854126E-01 |
| 176 | -2.761392 | 0.495634 | -1.840050 | 0.7873145E-01 | 0.3319633E+00 | 0.3096230E+00 | 0.3002180E+01 | 0.6187012E-02 | 0.9685279E-01 | -0.1107148E+00 | -0.1386196E-01 |
| 177 | -0.742583 | -3.425091 | -1.287641 | 0.3065212E+00 | -0.1571224E+01 | 0.5279095E+01 | -0.6111428E+01 | 0.1941461E-02 | 0.1382303E+00 | -0.6692665E+00 | -0.5310362E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -2.910324 | -0.228123 | -0.209911 | 0.5436023E-02 | 0.2249486E-01 | 0.4759404E-03 | 0.5148317E+00 | -0.1666112E+01 | 0.4231688E-02 | -0.2839661E-02 | 0.1392027E-02 |
| 57 | -0.566608 | -0.558452 | 1.700149 | 0.8352427E-02 | 0.3469571E-01 | 0.9289256E-03 | 0.6829022E+00 | -0.1408382E+01 | 0.6769859E-02 | -0.4865791E-02 | 0.1904068E-02 |
| 59 | -2.126991 | 1.201501 | 1.187058 | 0.2480986E-01 | 0.9729216E-01 | 0.1326736E-01 | 0.1494775E+01 | -0.5048772E+01 | 0.2227494E-01 | -0.2022684E-01 | 0.2048099E-02 |
| 60 | -1.714034 | -0.505611 | 0.579186 | 0.9497712E-02 | 0.4011715E-01 | 0.1296878E-02 | 0.7316692E+00 | -0.1456833E+01 | 0.7909211E-02 | -0.5789136E-02 | 0.2120076E-02 |
| 64 | -1.721621 | 0.535573 | -0.500695 | 0.9647392E-02 | 0.4065410E-01 | 0.1354017E-02 | 0.7410691E+00 | -0.1476567E+01 | 0.8030995E-02 | -0.5898466E-02 | 0.2132529E-02 |
| 66 | -0.608107 | 0.495794 | -1.688627 | 0.9074229E-02 | 0.3871245E-01 | 0.1195687E-02 | 0.7027142E+00 | -0.1445446E+01 | 0.7585566E-02 | -0.5493020E-02 | 0.2092546E-02 |
| 68 | -1.765846 | 1.735317 | -1.738259 | 0.1175779E-01 | 0.5750756E-01 | 0.2251256E-02 | 0.7285023E+00 | -0.1284006E+01 | 0.1133019E-01 | -0.8283496E-02 | 0.3046697E-02 |
| 69 | -0.556149 | 1.660987 | -0.545760 | 0.8736776E-02 | 0.3618998E-01 | 0.1020854E-02 | 0.7056838E+00 | -0.1419049E+01 | 0.7095775E-02 | -0.5144055E-02 | 0.1951720E-02 |
| 73 | -0.638115 | -1.693768 | 0.531321 | 0.8910606E-02 | 0.3702915E-01 | 0.1082842E-02 | 0.7127132E+00 | -0.1434343E+01 | 0.7271157E-02 | -0.5285027E-02 | 0.1986131E-02 |
| 76 | -0.263874 | -0.986879 | -2.587776 | 0.3069715E-02 | 0.1214542E-01 | 0.1091732E-03 | 0.3678724E+00 | -0.1321215E+01 | 0.2210403E-02 | -0.1384449E-02 | 0.8259534E-03 |
| 77 | 0.284134 | -1.918109 | -0.715071 | 0.5860316E-02 | 0.2385635E-01 | 0.6185964E-03 | 0.5502300E+00 | -0.2219142E+01 | 0.4522994E-02 | -0.3081902E-02 | 0.1441092E-02 |
| 80 | 0.043085 | -3.051422 | 0.136725 | 0.5057791E-02 | 0.2064901E-01 | 0.4832854E-03 | 0.4973348E+00 | -0.2701007E+01 | 0.3869396E-02 | -0.2576540E-02 | 0.1292856E-02 |
| 83 | 1.220091 | -1.113834 | 2.104206 | 0.2305817E-01 | 0.8850298E-01 | 0.1058982E-01 | 0.1454443E+01 | -0.3944616E+01 | 0.2011394E-01 | -0.1810213E-01 | 0.2011809E-02 |
| 84 | 0.066862 | -0.094617 | 2.970531 | 0.5440443E-02 | 0.2233545E-01 | 0.6136096E-03 | 0.5192091E+00 | -0.5412532E+01 | 0.4205774E-02 | -0.2827685E-02 | 0.1378089E-02 |
| 85 | -0.221599 | -0.404155 | -3.167941 | 0.3286772E-02 | 0.1307534E-01 | 0.1530011E-03 | 0.3829212E+00 | -0.1587468E+01 | 0.2387841E-02 | -0.1506847E-02 | 0.8809941E-03 |
| 86 | 1.636138 | -0.587277 | -0.564057 | 0.8547838E-02 | 0.3617020E-01 | 0.1018889E-02 | 0.6808049E+00 | -0.1418864E+01 | 0.7054403E-02 | -0.5066255E-02 | 0.1988148E-02 |
| 88 | -0.095902 | 2.944734 | 0.114027 | 0.5412143E-02 | 0.2218647E-01 | 0.6121919E-03 | 0.5181717E+00 | -0.7117412E+01 | 0.4176762E-02 | -0.2806906E-02 | 0.1369856E-02 |
| 89 | 0.534334 | 0.468823 | 1.679281 | 0.8263986E-02 | 0.3446959E-01 | 0.9203089E-03 | 0.6752941E+00 | -0.1413229E+01 | 0.6714811E-02 | -0.4812225E-02 | 0.1902586E-02 |
| 91 | 1.984236 | -2.017285 | 2.049003 | 0.1261903E-01 | 0.5941935E-01 | 0.2200680E-02 | 0.7932231E+00 | -0.1206169E+01 | 0.1186709E-01 | -0.8879346E-02 | 0.2987746E-02 |
| 93 | 1.228803 | -2.159983 | 1.090668 | 0.2520092E-01 | 0.9981021E-01 | 0.1381079E-01 | 0.1495543E+01 | -0.4660797E+01 | 0.2285464E-01 | -0.2075672E-01 | 0.2097915E-02 |
| 94 | 1.549157 | -2.008597 | -1.999831 | 0.6856993E-02 | 0.3034572E-01 | 0.9873028E-03 | 0.5620029E+00 | -0.2130685E+01 | 0.5768219E-02 | -0.3950009E-02 | 0.1818211E-02 |
| 98 | 2.935535 | 0.022187 | 0.004063 | 0.4523797E-02 | 0.1837902E-01 | 0.4092388E-03 | 0.4639409E+00 | -0.5182159E+01 | 0.3418452E-02 | -0.2242150E-02 | 0.1176302E-02 |
| 100 | 1.335107 | 0.964792 | -2.132256 | 0.2501162E-01 | 0.9688920E-01 | 0.1237566E-01 | 0.1521391E+01 | -0.3325416E+01 | 0.2229013E-01 | -0.2035796E-01 | 0.1932170E-02 |
| 103 | 1.668995 | 0.520470 | 0.544021 | 0.7216706E-02 | 0.2923009E-01 | 0.6688056E-03 | 0.6353524E+00 | -0.1423892E+01 | 0.5645491E-02 | -0.3983458E-02 | 0.1662032E-02 |
| 109 | -2.015333 | 2.006055 | 2.039059 | 0.1276444E-01 | 0.6026881E-01 | 0.2188658E-02 | 0.7971196E+00 | -0.1173480E+01 | 0.1204653E-01 | -0.9025855E-02 | 0.3020674E-02 |
| 113 | -1.144819 | 1.220804 | 2.136114 | 0.2467731E-01 | 0.9731021E-01 | 0.1313915E-01 | 0.1481214E+01 | -0.4741940E+01 | 0.2222409E-01 | -0.2012062E-01 | 0.2103464E-02 |
| 116 | -1.264069 | 2.104011 | 1.117794 | 0.2565264E-01 | 0.1025811E+00 | 0.1478535E-01 | 0.1498877E+01 | -0.5309024E+01 | 0.2350337E-01 | -0.2136146E-01 | 0.2141906E-02 |
| 120 | 0.092435 | 2.954410 | -0.071583 | 0.5409448E-02 | 0.2214598E-01 | 0.6061337E-03 | 0.5186883E+00 | -0.5790677E+01 | 0.4169616E-02 | -0.2802737E-02 | 0.1366879E-02 |
| 125 | 0.579541 | -1.539553 | -1.659737 | 0.2839431E-02 | 0.1107379E-01 | 0.6918527E-04 | 0.3542982E+00 | -0.1091616E+01 | 0.2009108E-02 | -0.1249768E-02 | 0.7593401E-03 |
| 129 | 2.061816 | -1.351124 | 1.031591 | 0.2377424E-01 | 0.9308110E-01 | 0.1170184E-01 | 0.1455223E+01 | -0.3894728E+01 | 0.2115742E-01 | -0.1904457E-01 | 0.2112853E-02 |
| 133 | 1.751757 | 1.767767 | 1.774995 | 0.1252486E-01 | 0.6274329E-01 | 0.2625818E-02 | 0.7418803E+00 | -0.1254125E+01 | 0.1239671E-01 | -0.9107608E-02 | 0.3289107E-02 |
| 135 | 2.105034 | 0.966265 | -1.377311 | 0.2157022E-01 | 0.8155185E-01 | 0.8302845E-02 | 0.1412332E+01 | -0.2765084E+01 | 0.1839107E-01 | -0.1639418E-01 | 0.1996891E-02 |
| 139 | -1.778289 | -1.738317 | 1.809699 | 0.1258648E-01 | 0.6332420E-01 | 0.2669107E-02 | 0.7411125E+00 | -0.1247674E+01 | 0.1250946E-01 | -0.9187879E-02 | 0.3321585E-02 |
| 140 | -2.185306 | -1.110507 | -1.324936 | 0.2817377E-01 | 0.1159182E+00 | 0.1852296E-01 | 0.1550731E+01 | -0.4366460E+01 | 0.2680962E-01 | -0.2463968E-01 | 0.2169936E-02 |
| 141 | 0.552962 | 1.675326 | 0.488063 | 0.7879908E-02 | 0.3257516E-01 | 0.8247745E-03 | 0.6600779E+00 | -0.1416803E+01 | 0.6325116E-02 | -0.4506442E-02 | 0.1818674E-02 |
| 145 | 2.031744 | 2.006015 | -1.995198 | 0.1236453E-01 | 0.5780500E-01 | 0.2104772E-02 | 0.7881528E+00 | -0.1214946E+01 | 0.1153247E-01 | -0.8613681E-02 | 0.2918784E-02 |
| 161 | 1.286023 | 2.068293 | -1.057367 | 0.2325813E-01 | 0.8861655E-01 | 0.1041987E-01 | 0.1473634E+01 | -0.3517313E+01 | 0.2021061E-01 | -0.1826708E-01 | 0.1943530E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -1.124776 | -1.105552 | 1.161813 | 0.5115023E-02 | 0.2118321E-01 | 0.1619987E-03 | 0.4939703E+00 | -0.1587181E+00 | 0.3966529E-02 | -0.2637257E-02 | 0.1329272E-02 |
| 65 | -2.371546 | 0.021855 | 0.055627 | 0.4935888E-02 | 0.2073332E-01 | 0.2105312E-03 | 0.4755759E+00 | -0.3859017E+00 | 0.3866398E-02 | -0.2549465E-02 | 0.1316932E-02 |
| 70 | -1.835694 | 1.823434 | 1.852558 | 0.1236378E-01 | 0.5641554E-01 | 0.1231963E-02 | 0.8074825E+00 | -0.6272956E+00 | 0.1130070E-01 | -0.8497509E-02 | 0.2803189E-02 |
| 72 | -0.102798 | -2.377677 | -0.121323 | 0.3950343E-02 | 0.1634018E-01 | 0.1065460E-03 | 0.4163076E+00 | -0.2556181E+00 | 0.3006803E-02 | -0.1928560E-02 | 0.1078243E-02 |
| 78 | 0.004377 | -0.044662 | 2.314242 | 0.4474851E-02 | 0.1856090E-01 | 0.1514924E-03 | 0.4511404E+00 | -0.3092815E+00 | 0.3442382E-02 | -0.2244539E-02 | 0.1197843E-02 |
| 81 | 0.703427 | -1.442631 | -1.549618 | 0.2829846E-02 | 0.1121531E-01 | 0.6017002E-04 | 0.3478615E+00 | -0.8954821E+00 | 0.2031776E-02 | -0.1259724E-02 | 0.7720522E-03 |
| 96 | 1.781709 | -1.824978 | 1.829480 | 0.1206362E-01 | 0.5496713E-01 | 0.1157280E-02 | 0.7954992E+00 | -0.5080959E+00 | 0.1098312E-01 | -0.8224453E-02 | 0.2758665E-02 |
| 112 | -1.139664 | 1.100604 | -1.126475 | 0.5128399E-02 | 0.2119338E-01 | 0.1611113E-03 | 0.4958869E+00 | -0.2134712E+00 | 0.3970126E-02 | -0.2641908E-02 | 0.1328218E-02 |
| 124 | -0.177244 | -0.488552 | -2.590382 | 0.2891571E-02 | 0.1154500E-01 | 0.7824372E-04 | 0.3503019E+00 | -0.7277089E+00 | 0.2092676E-02 | -0.1299103E-02 | 0.7935734E-03 |
| 127 | 1.108455 | 1.067658 | 1.058813 | 0.4496652E-02 | 0.1839427E-01 | 0.1238050E-03 | 0.4589296E+00 | -0.7772209E-01 | 0.3417448E-02 | -0.2236328E-02 | 0.1181119E-02 |
| 132 | 2.334280 | 0.001002 | 0.026070 | 0.3899497E-02 | 0.1622866E-01 | 0.1229550E-03 | 0.4102151E+00 | -0.2516832E+00 | 0.2982161E-02 | -0.1907158E-02 | 0.1075003E-02 |
| 159 | 1.834385 | 1.782027 | -1.802009 | 0.1182041E-01 | 0.5359198E-01 | 0.1113492E-02 | 0.7886806E+00 | -0.4897791E+00 | 0.1069312E-01 | -0.7988244E-02 | 0.2704875E-02 |
| 168 | 0.035803 | 2.294221 | -0.014069 | 0.4436509E-02 | 0.1841585E-01 | 0.1491979E-03 | 0.4482190E+00 | -0.3122524E+00 | 0.3413239E-02 | -0.2222516E-02 | 0.1190724E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 157 | 1 | 13 | 2.455274 | 2.456002 | 27 |
| 2 | 74 | 1 | 24 | 1.953685 | 1.954047 | 23 |
| 3 | 169 | 1 | 26 | 1.904428 | 1.904892 | 23 |
| 4 | 156 | 1 | 33 | 1.944390 | 1.945009 | 26 |
| 5 | 143 | 1 | 39 | 1.909513 | 1.910099 | 23 |
| 6 | 170 | 1 | 41 | 1.738612 | 1.738614 | 20 |
| 7 | 87 | 2 | 13 | 1.567689 | 1.567724 | 21 |
| 8 | 155 | 2 | 14 | 1.545033 | 1.545140 | 23 |
| 9 | 142 | 2 | 15 | 1.566264 | 1.566299 | 21 |
| 10 | 82 | 2 | 16 | 1.573687 | 1.573696 | 24 |
| 11 | 118 | 3 | 15 | 2.421069 | 2.422276 | 27 |
| 12 | 114 | 3 | 23 | 1.914815 | 1.915250 | 24 |
| 13 | 171 | 3 | 25 | 1.944662 | 1.945107 | 23 |
| 14 | 123 | 3 | 34 | 1.918084 | 1.918731 | 26 |
| 15 | 126 | 3 | 40 | 1.951421 | 1.952049 | 26 |
| 16 | 119 | 3 | 43 | 1.738550 | 1.738554 | 21 |
| 17 | 122 | 4 | 16 | 2.452329 | 2.453451 | 27 |
| 18 | 121 | 4 | 22 | 1.921158 | 1.921601 | 26 |
| 19 | 175 | 4 | 27 | 1.891399 | 1.891800 | 25 |
| 20 | 117 | 4 | 35 | 1.983442 | 1.984021 | 25 |
| 21 | 71 | 4 | 38 | 1.918052 | 1.918580 | 23 |
| 22 | 115 | 4 | 44 | 1.741209 | 1.741213 | 22 |
| 23 | 148 | 5 | 13 | 2.465783 | 2.466822 | 31 |
| 24 | 90 | 5 | 18 | 1.929490 | 1.929889 | 23 |
| 25 | 162 | 5 | 28 | 1.772930 | 1.773048 | 22 |
| 26 | 95 | 5 | 29 | 2.115591 | 2.116135 | 25 |
| 27 | 92 | 5 | 39 | 1.997762 | 1.998363 | 23 |
| 28 | 174 | 5 | 45 | 1.748907 | 1.748930 | 22 |
| 29 | 105 | 6 | 15 | 2.555555 | 2.556530 | 29 |
| 30 | 163 | 6 | 20 | 1.935644 | 1.936050 | 23 |
| 31 | 172 | 6 | 27 | 1.995519 | 1.995919 | 23 |
| 32 | 164 | 6 | 31 | 1.838970 | 1.839354 | 23 |
| 33 | 158 | 6 | 40 | 1.940471 | 1.941055 | 24 |
| 34 | 165 | 6 | 46 | 1.740677 | 1.740686 | 21 |
| 35 | 108 | 7 | 16 | 2.457235 | 2.458207 | 29 |
| 36 | 137 | 7 | 19 | 1.824956 | 1.825314 | 22 |
| 37 | 110 | 7 | 25 | 1.931397 | 1.931775 | 25 |
| 38 | 138 | 7 | 32 | 1.970624 | 1.971178 | 23 |
| 39 | 111 | 7 | 38 | 2.007524 | 2.008125 | 25 |
| 40 | 136 | 7 | 47 | 1.744890 | 1.744901 | 21 |
| 41 | 106 | 8 | 14 | 2.369891 | 2.371508 | 28 |
| 42 | 173 | 8 | 17 | 1.939759 | 1.940224 | 23 |
| 43 | 160 | 8 | 26 | 1.977921 | 1.978345 | 23 |
| 44 | 150 | 8 | 30 | 1.912488 | 1.913152 | 25 |
| 45 | 149 | 8 | 37 | 1.921038 | 1.922335 | 28 |
| 46 | 107 | 8 | 48 | 1.738494 | 1.738505 | 22 |
| 47 | 151 | 9 | 14 | 2.399223 | 2.400849 | 27 |
| 48 | 176 | 9 | 19 | 2.172194 | 2.172555 | 25 |
| 49 | 63 | 9 | 23 | 1.954692 | 1.955079 | 23 |
| 50 | 53 | 9 | 30 | 1.978870 | 1.979493 | 26 |
| 51 | 152 | 9 | 36 | 1.751790 | 1.751805 | 23 |
| 52 | 61 | 9 | 49 | 1.752771 | 1.752793 | 22 |
| 53 | 56 | 10 | 16 | 2.466920 | 2.467987 | 29 |
| 54 | 55 | 10 | 17 | 1.942183 | 1.942647 | 27 |
| 55 | 153 | 10 | 24 | 1.920157 | 1.920642 | 27 |
| 56 | 166 | 10 | 32 | 1.930705 | 1.931283 | 23 |
| 57 | 67 | 10 | 35 | 1.920011 | 1.920551 | 23 |
| 58 | 62 | 10 | 50 | 1.738593 | 1.738595 | 20 |
| 59 | 104 | 11 | 13 | 2.539202 | 2.540171 | 29 |
| 60 | 102 | 11 | 20 | 1.932236 | 1.932681 | 25 |
| 61 | 144 | 11 | 22 | 1.965948 | 1.966366 | 23 |
| 62 | 134 | 11 | 29 | 1.861951 | 1.862413 | 22 |
| 63 | 130 | 11 | 33 | 1.946776 | 1.947323 | 23 |
| 64 | 99 | 11 | 51 | 1.739911 | 1.739918 | 22 |
| 65 | 128 | 12 | 15 | 2.515702 | 2.516717 | 29 |
| 66 | 167 | 12 | 18 | 1.939303 | 1.939658 | 23 |
| 67 | 131 | 12 | 21 | 1.747196 | 1.747227 | 22 |
| 68 | 101 | 12 | 31 | 2.171209 | 2.171789 | 27 |
| 69 | 146 | 12 | 34 | 1.987520 | 1.988110 | 25 |
| 70 | 97 | 12 | 42 | 1.752392 | 1.752431 | 23 |
| 71 | 154 | 21 | 28 | 3.061606 | 3.076254 | 33 |
| 72 | 75 | 21 | 36 | 3.149086 | 3.151104 | 33 |
| 73 | 147 | 25 | 27 | 3.267371 | 3.272442 | 35 |
| 74 | 79 | 28 | 52 | 1.709736 | 1.711549 | 25 |
| 75 | 177 | 37 | 52 | 1.008367 | 1.008493 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 54820.23 |
| System | 443.02 |
| Elapsed | 56234.51 |
Report data
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