GENERAL INFO
| Title: | /PTaW P01Ta02W09O39-1H-iso-32981760 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116103 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO39PTa2W9 |
| 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: | -8 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.86 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.04 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.01 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -379.4545 | eV |
| Kinetic Energy | 407.6438 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.1142 | eV |
| XC Energy | -418.4940 | eV |
| Solvation | -76.2034 | eV |
| Total Bonding Energy | -467.6222 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062177 |
| Orthogonalized Fragments: | 0.00044604125029 |
| SCF: | 0.00033537976153 |
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 |
|---|---|---|---|
| -0.43640041 | -1.49757943 | -5.54234249 | 5.75766877 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.79548499 | 2.75867817 | -4.54789219 | 6.78475934 | 9.17630011 | -3.98927434 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.905632 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.513 | 41.740 | 227.051 | 318.304 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 126.505 | 128.283 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 214.164 | 220.125 | |
| G (kJ.mol-1 // kcal.mol-1) | -44976.5 // -10749.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 0.101311 | -2.573752 | 2.603842 |
| Ta | -0.081740 | 2.576247 | 2.531467 |
| P | -0.080506 | -0.054704 | -0.023097 |
| W | 0.105457 | 2.506781 | -2.505604 |
| W | 2.426990 | -2.657620 | 0.014887 |
| W | 2.608776 | 2.525575 | -0.094300 |
| W | -2.587651 | 2.499832 | 0.087670 |
| W | -2.558183 | -2.524440 | -0.074345 |
| W | -2.503526 | -0.234018 | -2.659265 |
| W | -2.550563 | 0.116612 | 2.612267 |
| W | 2.570478 | -0.131282 | 2.575215 |
| W | 2.485828 | -0.052911 | -2.628294 |
| O | 0.831541 | -0.965959 | 0.866521 |
| O | -1.030446 | -0.917758 | -0.892539 |
| O | 0.837829 | 0.834322 | -0.935797 |
| O | -0.910023 | 0.887573 | 0.926786 |
| O | -3.041738 | -1.130387 | 1.172674 |
| O | 2.980118 | -1.185670 | -1.159740 |
| O | -2.999523 | 1.151606 | -1.101152 |
| O | 3.075291 | 1.201563 | 1.204115 |
| O | 1.341521 | -1.177781 | -3.338469 |
| O | 1.216749 | 1.152012 | 3.041581 |
| O | -1.160870 | 1.146080 | -3.008252 |
| O | -1.255627 | -1.162628 | 3.111447 |
| O | -1.168361 | 3.032561 | -1.156006 |
| O | -1.254973 | -3.047582 | 1.217790 |
| O | 1.220871 | 3.068242 | 1.133592 |
| O | 1.198851 | -3.263278 | -1.120513 |
| O | 3.343239 | -1.461854 | 1.496699 |
| O | -3.418486 | -1.543733 | -1.529627 |
| O | 3.369255 | 1.511876 | -1.462214 |
| O | -3.434273 | 1.503223 | 1.537249 |
| O | 1.523974 | -1.458126 | 3.477886 |
| O | 1.513567 | 1.515754 | -3.375479 |
| O | -1.560701 | 1.494780 | 3.453851 |
| O | -1.790447 | -1.421569 | -3.747393 |
| O | -1.533830 | -3.579403 | -1.351495 |
| O | -1.557062 | 3.409686 | 1.469877 |
| O | 1.554685 | -3.442397 | 1.558760 |
| O | 1.485943 | 3.388699 | -1.477994 |
| O | -0.195424 | -3.811450 | 3.862322 |
| O | 3.876162 | -0.170013 | -3.706868 |
| O | -0.194746 | 3.723280 | -3.726713 |
| O | 0.206499 | 3.829019 | 3.782239 |
| O | 3.779830 | -3.762794 | -0.205432 |
| O | 3.821030 | 3.763702 | 0.169673 |
| O | -3.819082 | 3.707888 | -0.240330 |
| O | -3.855051 | -3.665857 | 0.210463 |
| O | -3.867256 | 0.340301 | -3.619173 |
| O | -3.824028 | -0.185047 | 3.775934 |
| O | 3.821761 | 0.173040 | 3.764116 |
| H | -0.554942 | -3.357539 | -1.324530 |
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 | 0.101311 | -2.573752 | 2.603842 | 0.3882646E+07 |
| 2 | -0.081740 | 2.576247 | 2.531467 | 0.3882647E+07 |
| 3 | -0.080506 | -0.054704 | -0.023097 | 0.2439540E+04 |
| 4 | 0.105457 | 2.506781 | -2.505604 | 0.4361414E+07 |
| 5 | 2.426990 | -2.657620 | 0.014887 | 0.4361415E+07 |
| 6 | 2.608776 | 2.525575 | -0.094300 | 0.4361415E+07 |
| 7 | -2.587651 | 2.499832 | 0.087670 | 0.4361415E+07 |
| 8 | -2.558183 | -2.524440 | -0.074345 | 0.4361415E+07 |
| 9 | -2.503526 | -0.234018 | -2.659265 | 0.4361415E+07 |
| 10 | -2.550563 | 0.116612 | 2.612267 | 0.4361415E+07 |
| 11 | 2.570478 | -0.131282 | 2.575215 | 0.4361415E+07 |
| 12 | 2.485828 | -0.052911 | -2.628294 | 0.4361415E+07 |
| 13 | 0.831541 | -0.965959 | 0.866521 | 0.3187830E+03 |
| 14 | -1.030446 | -0.917758 | -0.892539 | 0.3187814E+03 |
| 15 | 0.837829 | 0.834322 | -0.935797 | 0.3187927E+03 |
| 16 | -0.910023 | 0.887573 | 0.926786 | 0.3187665E+03 |
| 17 | -3.041738 | -1.130387 | 1.172674 | 0.3188682E+03 |
| 18 | 2.980118 | -1.185670 | -1.159740 | 0.3188151E+03 |
| 19 | -2.999523 | 1.151606 | -1.101152 | 0.3189705E+03 |
| 20 | 3.075291 | 1.201563 | 1.204115 | 0.3188464E+03 |
| 21 | 1.341521 | -1.177781 | -3.338469 | 0.3193047E+03 |
| 22 | 1.216749 | 1.152012 | 3.041581 | 0.3188479E+03 |
| 23 | -1.160870 | 1.146080 | -3.008252 | 0.3188284E+03 |
| 24 | -1.255627 | -1.162628 | 3.111447 | 0.3188630E+03 |
| 25 | -1.168361 | 3.032561 | -1.156006 | 0.3188565E+03 |
| 26 | -1.254973 | -3.047582 | 1.217790 | 0.3188493E+03 |
| 27 | 1.220871 | 3.068242 | 1.133592 | 0.3188482E+03 |
| 28 | 1.198851 | -3.263278 | -1.120513 | 0.3191900E+03 |
| 29 | 3.343239 | -1.461854 | 1.496699 | 0.3189657E+03 |
| 30 | -3.418486 | -1.543733 | -1.529627 | 0.3188963E+03 |
| 31 | 3.369255 | 1.511876 | -1.462214 | 0.3189859E+03 |
| 32 | -3.434273 | 1.503223 | 1.537249 | 0.3189112E+03 |
| 33 | 1.523974 | -1.458126 | 3.477886 | 0.3188888E+03 |
| 34 | 1.513567 | 1.515754 | -3.375479 | 0.3189051E+03 |
| 35 | -1.560701 | 1.494780 | 3.453851 | 0.3189151E+03 |
| 36 | -1.790447 | -1.421569 | -3.747393 | 0.3192482E+03 |
| 37 | -1.533830 | -3.579403 | -1.351495 | 0.3186965E+03 |
| 38 | -1.557062 | 3.409686 | 1.469877 | 0.3188988E+03 |
| 39 | 1.554685 | -3.442397 | 1.558760 | 0.3188770E+03 |
| 40 | 1.485943 | 3.388699 | -1.477994 | 0.3189117E+03 |
| 41 | -0.195424 | -3.811450 | 3.862322 | 0.3191231E+03 |
| 42 | 3.876162 | -0.170013 | -3.706868 | 0.3191992E+03 |
| 43 | -0.194746 | 3.723280 | -3.726713 | 0.3192584E+03 |
| 44 | 0.206499 | 3.829019 | 3.782239 | 0.3191088E+03 |
| 45 | 3.779830 | -3.762794 | -0.205432 | 0.3192068E+03 |
| 46 | 3.821030 | 3.763702 | 0.169673 | 0.3192356E+03 |
| 47 | -3.819082 | 3.707888 | -0.240330 | 0.3192264E+03 |
| 48 | -3.855051 | -3.665857 | 0.210463 | 0.3192516E+03 |
| 49 | -3.867256 | 0.340301 | -3.619173 | 0.3192018E+03 |
| 50 | -3.824028 | -0.185047 | 3.775934 | 0.3192454E+03 |
| 51 | 3.821761 | 0.173040 | 3.764116 | 0.3192350E+03 |
| 52 | -0.554942 | -3.357539 | -1.324530 | 0.4323249E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -3.252575 | 3.151883 | -0.088938 | 0.2322748E+00 | 0.8476143E+00 | 0.2884173E+01 | 0.7135403E+01 | 0.9493306E-02 | 0.3932720E+00 | -0.5746403E+00 | -0.1813684E+00 |
| 55 | -2.792848 | 1.772525 | -0.549651 | 0.1806895E+00 | 0.7477336E+00 | 0.1865419E+01 | 0.5322158E+01 | 0.1762033E-01 | 0.2904371E+00 | -0.3939408E+00 | -0.1035037E+00 |
| 56 | -3.020436 | 1.961660 | 0.858995 | 0.1395796E+00 | 0.5460361E+00 | 0.1021551E+01 | 0.4739820E+01 | 0.3035466E-01 | 0.1988440E+00 | -0.2611791E+00 | -0.6233502E-01 |
| 60 | -1.733405 | -0.556919 | -1.737200 | 0.4553579E-01 | 0.1800578E+00 | 0.8181217E-01 | 0.2222232E+01 | 0.1924494E-01 | 0.4668173E-01 | -0.4834900E-01 | -0.1667275E-02 |
| 63 | -1.854586 | -0.566774 | 2.863965 | 0.1612130E+00 | 0.6673313E+00 | 0.1467861E+01 | 0.4931039E+01 | 0.1109478E-01 | 0.2483317E+00 | -0.3298306E+00 | -0.8149891E-01 |
| 66 | -0.219634 | -1.282917 | -3.521299 | 0.5407580E-02 | 0.2088226E-01 | 0.8220394E-03 | 0.5497609E+00 | 0.1140184E+00 | 0.3958721E-02 | -0.2696876E-02 | 0.1261845E-02 |
| 71 | -1.787915 | 0.498916 | -2.827556 | 0.1336619E+00 | 0.5556710E+00 | 0.9908148E+00 | 0.4333195E+01 | 0.1575394E-01 | 0.1929381E+00 | -0.2469585E+00 | -0.5402037E-01 |
| 75 | -1.700467 | 0.490838 | 1.734602 | 0.3913655E-01 | 0.1513523E+00 | 0.5398074E-01 | 0.2053975E+01 | 0.1889688E-01 | 0.3817845E-01 | -0.3851884E-01 | -0.3403826E-03 |
| 78 | -0.862089 | 1.996895 | 3.006237 | 0.1064775E+00 | 0.4455898E+00 | 0.6184634E+00 | 0.3699198E+01 | 0.7035998E-02 | 0.1429452E+00 | -0.1744929E+00 | -0.3154772E-01 |
| 85 | -0.470224 | -0.401631 | -0.373655 | 0.2055644E+00 | 0.7461210E+00 | 0.2416049E+01 | 0.6612777E+01 | 0.3864967E-01 | 0.3299340E+00 | -0.4733377E+00 | -0.1434037E+00 |
| 86 | 0.450051 | -1.732205 | 1.698703 | 0.3781110E-01 | 0.1576875E+00 | 0.5890145E-01 | 0.1861436E+01 | 0.1352041E-01 | 0.3851146E-01 | -0.3760106E-01 | 0.9104070E-03 |
| 88 | -0.415453 | 0.325911 | 0.360761 | 0.1953566E+00 | 0.6474841E+00 | 0.1994227E+01 | 0.6999995E+01 | 0.2604084E-02 | 0.2967634E+00 | -0.4316558E+00 | -0.1348924E+00 |
| 90 | 1.343714 | -2.172044 | -2.180978 | 0.7339175E-02 | 0.2947807E-01 | 0.1484440E-02 | 0.6479273E+00 | 0.5463960E+00 | 0.5708829E-02 | -0.4048142E-02 | 0.1660687E-02 |
| 94 | 0.854844 | -1.974954 | 3.053316 | 0.1186841E+00 | 0.4945170E+00 | 0.7780519E+00 | 0.3994103E+01 | 0.1552798E-01 | 0.1647175E+00 | -0.2058058E+00 | -0.4108825E-01 |
| 98 | 2.894309 | -2.017779 | 0.793996 | 0.9379566E-01 | 0.3743200E+00 | 0.4282934E+00 | 0.3564577E+01 | 0.6617977E-03 | 0.1179822E+00 | -0.1423844E+00 | -0.2440219E-01 |
| 99 | 0.870356 | -3.021720 | 2.039698 | 0.1245888E+00 | 0.5179059E+00 | 0.8614230E+00 | 0.4135178E+01 | 0.2956108E-01 | 0.1755523E+00 | -0.2216282E+00 | -0.4607588E-01 |
| 100 | 1.759496 | -2.980425 | -0.592820 | 0.2175708E+00 | 0.8501047E+00 | 0.2642382E+01 | 0.6379818E+01 | 0.2208710E-01 | 0.3676638E+00 | -0.5228015E+00 | -0.1551377E+00 |
| 101 | 2.002703 | 2.966659 | -0.826617 | 0.1299020E+00 | 0.5110192E+00 | 0.8756436E+00 | 0.4492992E+01 | 0.1881779E-01 | 0.1808367E+00 | -0.2339187E+00 | -0.5308195E-01 |
| 108 | 2.733518 | -0.657610 | -1.843152 | 0.1477652E+00 | 0.6048088E+00 | 0.1209994E+01 | 0.4705602E+01 | 0.8196873E-02 | 0.2193843E+00 | -0.2875665E+00 | -0.6818216E-01 |
| 109 | 2.967108 | -0.842474 | 1.988507 | 0.1683115E+00 | 0.6654017E+00 | 0.1537369E+01 | 0.5313558E+01 | 0.4621349E-01 | 0.2582191E+00 | -0.3500877E+00 | -0.9186862E-01 |
| 112 | -2.751326 | 0.493879 | -1.833631 | 0.8486241E-01 | 0.3581040E+00 | 0.3663607E+00 | 0.3153525E+01 | 0.1510499E-02 | 0.1067378E+00 | -0.1239495E+00 | -0.1721174E-01 |
| 113 | -3.002826 | 0.851724 | 2.029157 | 0.1349358E+00 | 0.5408929E+00 | 0.9639034E+00 | 0.4522523E+01 | 0.3684382E-01 | 0.1920738E+00 | -0.2489244E+00 | -0.5685061E-01 |
| 116 | -2.953454 | 0.068753 | 0.097832 | 0.5865834E-02 | 0.2376369E-01 | 0.7713185E-03 | 0.5532425E+00 | 0.3806258E+01 | 0.4508411E-02 | -0.3075898E-02 | 0.1432513E-02 |
| 117 | -1.758074 | -1.682638 | -0.468130 | 0.5036298E-01 | 0.1995172E+00 | 0.1024559E+00 | 0.2372203E+01 | 0.1468141E-01 | 0.5297351E-01 | -0.5606771E-01 | -0.3094201E-02 |
| 118 | -0.618505 | -2.812634 | 1.866225 | 0.1197700E+00 | 0.5189868E+00 | 0.8303635E+00 | 0.3863997E+01 | 0.6108959E-02 | 0.1700546E+00 | -0.2103625E+00 | -0.4030791E-01 |
| 119 | -2.027802 | 2.968111 | 0.822254 | 0.1411135E+00 | 0.5625633E+00 | 0.1051596E+01 | 0.4685141E+01 | 0.1756828E-01 | 0.2035809E+00 | -0.2665210E+00 | -0.6294008E-01 |
| 120 | 0.072508 | 3.249453 | 3.203557 | 0.2106896E+00 | 0.7891633E+00 | 0.2387694E+01 | 0.6514055E+01 | 0.2415266E-02 | 0.3457211E+00 | -0.4941514E+00 | -0.1484303E+00 |
| 121 | -0.055886 | 3.163585 | -3.165027 | 0.2359895E+00 | 0.8692507E+00 | 0.3009532E+01 | 0.7144237E+01 | 0.1182544E-02 | 0.4036307E+00 | -0.5899486E+00 | -0.1863180E+00 |
| 122 | 0.610342 | 2.825352 | 1.786062 | 0.1274731E+00 | 0.5467530E+00 | 0.9416715E+00 | 0.4069301E+01 | 0.1406519E-01 | 0.1838298E+00 | -0.2309713E+00 | -0.4714153E-01 |
| 123 | 0.841307 | 2.958300 | -1.948217 | 0.1457968E+00 | 0.5796522E+00 | 0.1132631E+01 | 0.4801300E+01 | 0.4799162E-01 | 0.2125705E+00 | -0.2802280E+00 | -0.6765748E-01 |
| 125 | -0.481445 | 1.694162 | 1.692165 | 0.3803472E-01 | 0.1599175E+00 | 0.6039725E-01 | 0.1853606E+01 | 0.2004800E-01 | 0.3900392E-01 | -0.3802846E-01 | 0.9754538E-03 |
| 126 | 1.631366 | 0.382260 | -1.751162 | 0.3480757E-01 | 0.1315530E+00 | 0.4035540E-01 | 0.1943727E+01 | 0.3722077E-01 | 0.3257980E-01 | -0.3227135E-01 | 0.3084531E-03 |
| 129 | -1.716019 | 1.662695 | 0.498129 | 0.3930133E-01 | 0.1526836E+00 | 0.5470082E-01 | 0.2050373E+01 | 0.4092985E-01 | 0.3849136E-01 | -0.3881182E-01 | -0.3204614E-03 |
| 131 | 1.694459 | 1.650986 | -0.514009 | 0.3015925E-01 | 0.1135351E+00 | 0.2752296E-01 | 0.1773580E+01 | 0.6864744E-01 | 0.2731265E-01 | -0.2624154E-01 | 0.1071110E-02 |
| 135 | 1.864278 | 2.800926 | 0.558417 | 0.1445718E+00 | 0.6021022E+00 | 0.1161774E+01 | 0.4557735E+01 | 0.1297069E-01 | 0.2146930E+00 | -0.2788604E+00 | -0.6416741E-01 |
| 136 | 3.246460 | 0.032584 | 3.217647 | 0.2344201E+00 | 0.8435264E+00 | 0.2912940E+01 | 0.7280691E+01 | 0.5863467E-02 | 0.3964817E+00 | -0.5820817E+00 | -0.1856001E+00 |
| 137 | 3.236330 | -0.116013 | -3.210950 | 0.2278424E+00 | 0.8282973E+00 | 0.2764392E+01 | 0.7071059E+01 | 0.1675182E-01 | 0.3820887E+00 | -0.5571031E+00 | -0.1750144E+00 |
| 138 | 2.935677 | 0.770335 | -2.005205 | 0.8723571E-01 | 0.3536426E+00 | 0.3699496E+00 | 0.3343534E+01 | 0.2536554E-02 | 0.1082078E+00 | -0.1280049E+00 | -0.1979712E-01 |
| 139 | 2.821905 | 0.576853 | 1.844664 | 0.1271075E+00 | 0.5340991E+00 | 0.8903403E+00 | 0.4145818E+01 | 0.1152977E-01 | 0.1812781E+00 | -0.2290314E+00 | -0.4775330E-01 |
| 141 | 1.673210 | -0.546633 | 1.689580 | 0.3102027E-01 | 0.1172255E+00 | 0.2953800E-01 | 0.1800254E+01 | 0.8643999E-01 | 0.2833073E-01 | -0.2735509E-01 | 0.9756395E-03 |
| 142 | 1.866277 | -0.658775 | -3.011497 | 0.2330231E+00 | 0.8974678E+00 | 0.3031008E+01 | 0.6775260E+01 | 0.1238127E-01 | 0.4029354E+00 | -0.5815038E+00 | -0.1785684E+00 |
| 144 | -1.829635 | 2.768067 | -0.571756 | 0.1333086E+00 | 0.5495313E+00 | 0.9732768E+00 | 0.4362324E+01 | 0.1137140E-01 | 0.1914733E+00 | -0.2455637E+00 | -0.5409045E-01 |
| 145 | -2.798273 | -1.779389 | 0.591591 | 0.1433320E+00 | 0.5992032E+00 | 0.1147495E+01 | 0.4514514E+01 | 0.1586887E-01 | 0.2125802E+00 | -0.2753595E+00 | -0.6277937E-01 |
| 146 | -2.012672 | 0.853157 | 3.046059 | 0.1622247E+00 | 0.6328150E+00 | 0.1406663E+01 | 0.5254497E+01 | 0.3167887E-01 | 0.2440160E+00 | -0.3298283E+00 | -0.8581227E-01 |
| 147 | -0.569748 | 1.777985 | -2.756590 | 0.1448228E+00 | 0.6136192E+00 | 0.1187657E+01 | 0.4485137E+01 | 0.1843699E-01 | 0.2169435E+00 | -0.2804821E+00 | -0.6353866E-01 |
| 148 | -0.616132 | -1.823331 | 2.862071 | 0.1119679E+00 | 0.4874546E+00 | 0.7223010E+00 | 0.3677064E+01 | 0.1524724E-01 | 0.1559259E+00 | -0.1899881E+00 | -0.3406220E-01 |
| 149 | 1.597942 | -1.778127 | 0.430559 | 0.3876069E-01 | 0.1492359E+00 | 0.5327511E-01 | 0.2049867E+01 | 0.1586788E-01 | 0.3761905E-01 | -0.3792913E-01 | -0.3100840E-03 |
| 150 | 2.002519 | -0.837589 | 3.041684 | 0.1529928E+00 | 0.5994452E+00 | 0.1245816E+01 | 0.5030937E+01 | 0.1824801E-01 | 0.2255647E+00 | -0.3012680E+00 | -0.7570336E-01 |
| 151 | 1.844490 | 0.551910 | 2.808814 | 0.1478405E+00 | 0.6091889E+00 | 0.1206639E+01 | 0.4675740E+01 | 0.1403032E-01 | 0.2202152E+00 | -0.2881331E+00 | -0.6791796E-01 |
| 152 | 1.963769 | 0.780208 | -3.005252 | 0.1265495E+00 | 0.4912043E+00 | 0.8212074E+00 | 0.4474915E+01 | 0.2180451E-01 | 0.1734548E+00 | -0.2241085E+00 | -0.5065371E-01 |
| 153 | -2.995997 | -1.993594 | -0.850125 | 0.1385719E+00 | 0.5534561E+00 | 0.1021758E+01 | 0.4620142E+01 | 0.5575708E-01 | 0.1987863E+00 | -0.2592085E+00 | -0.6042223E-01 |
| 154 | -2.973684 | -0.926367 | -2.046793 | 0.1384238E+00 | 0.5307625E+00 | 0.9936854E+00 | 0.4809106E+01 | 0.2988939E-01 | 0.1948143E+00 | -0.2569380E+00 | -0.6212367E-01 |
| 155 | 2.999379 | 1.974190 | -0.827604 | 0.1746114E+00 | 0.6919281E+00 | 0.1669967E+01 | 0.5432585E+01 | 0.4297995E-01 | 0.2719446E+00 | -0.3709072E+00 | -0.9896258E-01 |
| 156 | 2.840301 | 1.816725 | 0.599222 | 0.1504527E+00 | 0.6248574E+00 | 0.1270613E+01 | 0.4693523E+01 | 0.1763668E-01 | 0.2263422E+00 | -0.2964700E+00 | -0.7012781E-01 |
| 157 | 3.263794 | 3.194469 | 0.047788 | 0.2343471E+00 | 0.8423384E+00 | 0.2907889E+01 | 0.7287178E+01 | 0.6790085E-02 | 0.3961510E+00 | -0.5817173E+00 | -0.1855664E+00 |
| 158 | -2.795196 | -0.545137 | 1.843864 | 0.1315767E+00 | 0.5464664E+00 | 0.9471563E+00 | 0.4292213E+01 | 0.9872088E-02 | 0.1888090E+00 | -0.2410014E+00 | -0.5219239E-01 |
| 159 | -3.240040 | 0.075907 | -3.176503 | 0.2276721E+00 | 0.8372394E+00 | 0.2785988E+01 | 0.6986824E+01 | 0.2089751E-01 | 0.3832751E+00 | -0.5572403E+00 | -0.1739652E+00 |
| 160 | -2.117049 | -0.874815 | -3.244669 | 0.2282448E+00 | 0.8885227E+00 | 0.2914213E+01 | 0.6611186E+01 | 0.1248890E-01 | 0.3928450E+00 | -0.5635593E+00 | -0.1707143E+00 |
| 161 | -0.862933 | 3.005276 | 1.961343 | 0.1224363E+00 | 0.5024344E+00 | 0.8205280E+00 | 0.4140483E+01 | 0.1271574E-01 | 0.1704191E+00 | -0.2152296E+00 | -0.4481051E-01 |
| 162 | 0.456530 | 1.635785 | -1.685606 | 0.4550164E-01 | 0.1797877E+00 | 0.8001375E-01 | 0.2222789E+01 | 0.1075808E-01 | 0.4661588E-01 | -0.4828483E-01 | -0.1668949E-02 |
| 163 | 0.607060 | 1.817611 | 2.790397 | 0.1209381E+00 | 0.5224788E+00 | 0.8438373E+00 | 0.3900765E+01 | 0.1418173E-01 | 0.1719992E+00 | -0.2133788E+00 | -0.4137955E-01 |
| 164 | -0.574916 | 2.768448 | -1.783193 | 0.1443966E+00 | 0.6041458E+00 | 0.1163986E+01 | 0.4533148E+01 | 0.1760134E-01 | 0.2148027E+00 | -0.2785690E+00 | -0.6376627E-01 |
| 165 | -1.992572 | -3.068645 | -0.744678 | 0.1444669E+00 | 0.5399896E+00 | 0.1069339E+01 | 0.5075845E+01 | 0.1096157E+00 | 0.2042026E+00 | -0.2734077E+00 | -0.6920518E-01 |
| 166 | -1.857816 | -2.789584 | 0.613357 | 0.1531503E+00 | 0.6317739E+00 | 0.1311144E+01 | 0.4781688E+01 | 0.1910179E-01 | 0.2311684E+00 | -0.3043933E+00 | -0.7322492E-01 |
| 167 | 0.035249 | -3.335085 | -1.246855 | 0.3703986E-01 | 0.1100572E+00 | 0.5860379E-01 | 0.2576976E+01 | 0.5724744E-02 | 0.3016015E-01 | -0.3280599E-01 | -0.2645849E-02 |
| 168 | 0.288360 | 0.305914 | -0.393002 | 0.1971679E+00 | 0.6573262E+00 | 0.2055225E+01 | 0.7002060E+01 | 0.2160623E-02 | 0.3013309E+00 | -0.4383303E+00 | -0.1369994E+00 |
| 169 | 0.855018 | 1.967128 | -2.951566 | 0.1473653E+00 | 0.5901871E+00 | 0.1165910E+01 | 0.4800455E+01 | 0.5798748E-01 | 0.2164131E+00 | -0.2852795E+00 | -0.6886635E-01 |
| 170 | -3.258484 | -3.140617 | 0.078007 | 0.2350164E+00 | 0.8744486E+00 | 0.3006383E+01 | 0.7053032E+01 | 0.3237758E-02 | 0.4027212E+00 | -0.5868302E+00 | -0.1841090E+00 |
| 171 | -3.238437 | -0.045689 | 3.240759 | 0.2351655E+00 | 0.8567957E+00 | 0.2959743E+01 | 0.7205959E+01 | 0.1049682E-02 | 0.4000507E+00 | -0.5859025E+00 | -0.1858518E+00 |
| 172 | -0.057568 | -3.239098 | 3.280160 | 0.2127273E+00 | 0.7964938E+00 | 0.2436420E+01 | 0.6558473E+01 | 0.1920795E-02 | 0.3504066E+00 | -0.5016898E+00 | -0.1512831E+00 |
| 173 | 1.956056 | -3.057842 | 0.839155 | 0.1448650E+00 | 0.5575275E+00 | 0.1092834E+01 | 0.4938777E+01 | 0.1361898E-01 | 0.2076506E+00 | -0.2759193E+00 | -0.6826870E-01 |
| 174 | -0.773112 | -3.405275 | -1.329181 | 0.3115275E+00 | -0.1596327E+01 | 0.5407027E+01 | -0.6179951E+01 | 0.2155184E-02 | 0.1449965E+00 | -0.6890749E+00 | -0.5440784E+00 |
| 175 | 0.287517 | -0.424153 | 0.336528 | 0.1988519E+00 | 0.6756896E+00 | 0.2128836E+01 | 0.6909003E+01 | 0.9659057E-02 | 0.3071291E+00 | -0.4453359E+00 | -0.1382068E+00 |
| 176 | 3.157130 | -3.254517 | -0.103754 | 0.2294193E+00 | 0.8386756E+00 | 0.2815838E+01 | 0.7064300E+01 | 0.1168677E-01 | 0.3866400E+00 | -0.5636110E+00 | -0.1769711E+00 |
| 177 | 2.705130 | -1.873318 | -0.610746 | 0.1322215E+00 | 0.5472013E+00 | 0.9593141E+00 | 0.4321516E+01 | 0.8275654E-02 | 0.1897310E+00 | -0.2426617E+00 | -0.5293069E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -0.583180 | 1.664924 | -0.531038 | 0.8445549E-02 | 0.3494707E-01 | 0.9463238E-03 | 0.6906356E+00 | -0.1412625E+01 | 0.6830165E-02 | -0.4923563E-02 | 0.1906602E-02 |
| 58 | -2.032432 | 2.025686 | 2.046271 | 0.1215404E-01 | 0.5452137E-01 | 0.1796638E-02 | 0.8120459E+00 | -0.1177134E+01 | 0.1093164E-01 | -0.8232935E-02 | 0.2698703E-02 |
| 59 | -1.759095 | 1.737971 | -1.748308 | 0.1192745E-01 | 0.5856784E-01 | 0.2314884E-02 | 0.7326000E+00 | -0.1273190E+01 | 0.1154909E-01 | -0.8456220E-02 | 0.3092870E-02 |
| 61 | -1.729162 | -0.504600 | 0.586973 | 0.9470050E-02 | 0.4015368E-01 | 0.1295362E-02 | 0.7274586E+00 | -0.1453208E+01 | 0.7909369E-02 | -0.5780318E-02 | 0.2129051E-02 |
| 62 | -1.810220 | -1.759826 | 1.821351 | 0.1202702E-01 | 0.5879509E-01 | 0.2302946E-02 | 0.7399499E+00 | -0.1252217E+01 | 0.1161191E-01 | -0.8525043E-02 | 0.3086865E-02 |
| 64 | -0.580992 | -0.593797 | 1.728888 | 0.7831013E-02 | 0.3175547E-01 | 0.7839076E-03 | 0.6701283E+00 | -0.1415884E+01 | 0.6179254E-02 | -0.4419642E-02 | 0.1759612E-02 |
| 68 | -0.225745 | -0.422802 | -3.199057 | 0.3323503E-02 | 0.1316994E-01 | 0.1541391E-03 | 0.3872781E+00 | -0.1577059E+01 | 0.2407508E-02 | -0.1522531E-02 | 0.8849770E-03 |
| 69 | -2.192506 | -1.144807 | -1.282276 | 0.2844222E-01 | 0.1189326E+00 | 0.2005913E-01 | 0.1535505E+01 | -0.5841630E+01 | 0.2743134E-01 | -0.2512953E-01 | 0.2301815E-02 |
| 72 | -0.632301 | -1.714962 | 0.557481 | 0.8733301E-02 | 0.3568881E-01 | 0.1010250E-02 | 0.7151194E+00 | -0.1439170E+01 | 0.7011541E-02 | -0.5100880E-02 | 0.1910661E-02 |
| 73 | -1.713937 | 0.531387 | -0.486921 | 0.9781301E-02 | 0.4161318E-01 | 0.1423675E-02 | 0.7408155E+00 | -0.1480797E+01 | 0.8220016E-02 | -0.6036738E-02 | 0.2183278E-02 |
| 74 | -1.044558 | 1.350531 | 2.158364 | 0.2285230E-01 | 0.8595912E-01 | 0.9256837E-02 | 0.1475269E+01 | -0.2764374E+01 | 0.1961039E-01 | -0.1773099E-01 | 0.1879392E-02 |
| 77 | -1.067033 | 2.121724 | 1.325343 | 0.2380506E-01 | 0.9056194E-01 | 0.1097544E-01 | 0.1498935E+01 | -0.3632877E+01 | 0.2074976E-01 | -0.1885903E-01 | 0.1890725E-02 |
| 80 | -0.101229 | 2.982952 | 0.111746 | 0.5149521E-02 | 0.2056520E-01 | 0.5040154E-03 | 0.5145469E+00 | -0.3853556E+01 | 0.3868440E-02 | -0.2595580E-02 | 0.1272860E-02 |
| 81 | -0.010225 | -0.017463 | 2.991078 | 0.4590525E-02 | 0.1814450E-01 | 0.4012799E-03 | 0.4815471E+00 | -0.5708531E+01 | 0.3388143E-02 | -0.2240161E-02 | 0.1147982E-02 |
| 82 | 0.037264 | -3.075962 | 0.114746 | 0.4696884E-02 | 0.1867843E-01 | 0.3880723E-03 | 0.4859848E+00 | -0.2514435E+01 | 0.3491297E-02 | -0.2312988E-02 | 0.1178309E-02 |
| 84 | 0.547976 | 0.488078 | 1.700501 | 0.7742642E-02 | 0.3151630E-01 | 0.7731180E-03 | 0.6625620E+00 | -0.1418321E+01 | 0.6122780E-02 | -0.4366484E-02 | 0.1756296E-02 |
| 87 | -0.617953 | 0.476223 | -1.684629 | 0.9036698E-02 | 0.3880474E-01 | 0.1188037E-02 | 0.6962171E+00 | -0.1432950E+01 | 0.7593145E-02 | -0.5485105E-02 | 0.2108040E-02 |
| 89 | 1.037899 | -2.175822 | 1.320670 | 0.2344503E-01 | 0.8901621E-01 | 0.1071032E-01 | 0.1486719E+01 | -0.3882011E+01 | 0.2035029E-01 | -0.1844652E-01 | 0.1903764E-02 |
| 91 | 0.291217 | -1.933253 | -0.719131 | 0.5619511E-02 | 0.2272143E-01 | 0.5572648E-03 | 0.5386936E+00 | -0.2180492E+01 | 0.4296900E-02 | -0.2913443E-02 | 0.1383457E-02 |
| 93 | 2.008360 | -2.040081 | 2.070608 | 0.1204828E-01 | 0.5398505E-01 | 0.1817308E-02 | 0.8082545E+00 | -0.1206147E+01 | 0.1081558E-01 | -0.8134892E-02 | 0.2680685E-02 |
| 95 | 1.135923 | -1.227950 | 2.138912 | 0.2117249E-01 | 0.7865254E-01 | 0.8693856E-02 | 0.1419669E+01 | -0.5300067E+01 | 0.1776128E-01 | -0.1585942E-01 | 0.1901855E-02 |
| 96 | 2.064242 | -1.330135 | 1.049160 | 0.2333512E-01 | 0.9269207E-01 | 0.1193280E-01 | 0.1416622E+01 | -0.5007207E+01 | 0.2091991E-01 | -0.1866681E-01 | 0.2253103E-02 |
| 97 | 0.557005 | -1.554369 | -1.678239 | 0.2764426E-02 | 0.1076392E-01 | 0.6704604E-04 | 0.3485921E+00 | -0.1111022E+01 | 0.1950330E-02 | -0.1209678E-02 | 0.7406511E-03 |
| 102 | 0.543221 | 1.691070 | 0.514327 | 0.7450676E-02 | 0.3003750E-01 | 0.6976173E-03 | 0.6520419E+00 | -0.1411171E+01 | 0.5822321E-02 | -0.4135267E-02 | 0.1687054E-02 |
| 103 | 1.687513 | 0.520276 | 0.555790 | 0.6718978E-02 | 0.2687507E-01 | 0.5636796E-03 | 0.6134356E+00 | -0.1419994E+01 | 0.5166100E-02 | -0.3613433E-02 | 0.1552667E-02 |
| 104 | 2.978740 | 0.002395 | 0.024812 | 0.4612547E-02 | 0.1870112E-01 | 0.4280907E-03 | 0.4709560E+00 | -0.5378009E+01 | 0.3483828E-02 | -0.2292376E-02 | 0.1191451E-02 |
| 106 | 1.625928 | -0.587527 | -0.558104 | 0.8460669E-02 | 0.3600064E-01 | 0.1012125E-02 | 0.6724253E+00 | -0.1421673E+01 | 0.7008763E-02 | -0.5017366E-02 | 0.1991398E-02 |
| 110 | -2.933386 | -0.236020 | -0.224108 | 0.5641325E-02 | 0.2346144E-01 | 0.5164692E-03 | 0.5250819E+00 | -0.1664302E+01 | 0.4423540E-02 | -0.2981718E-02 | 0.1441821E-02 |
| 111 | -0.264239 | -0.981540 | -2.584718 | 0.2969596E-02 | 0.1170555E-01 | 0.1006574E-03 | 0.3611743E+00 | -0.1302571E+01 | 0.2127082E-02 | -0.1327775E-02 | 0.7993069E-03 |
| 114 | -2.952701 | 0.145211 | 0.178257 | 0.5860384E-02 | 0.2424342E-01 | 0.7079438E-03 | 0.5414555E+00 | -0.4625783E+01 | 0.4587517E-02 | -0.3114179E-02 | 0.1473338E-02 |
| 115 | -2.145562 | 1.174240 | 1.218811 | 0.2409371E-01 | 0.9403500E-01 | 0.1235338E-01 | 0.1472865E+01 | -0.4995998E+01 | 0.2144337E-01 | -0.1937799E-01 | 0.2065380E-02 |
| 124 | 1.322729 | 0.958453 | -2.132111 | 0.2460388E-01 | 0.9470846E-01 | 0.1176592E-01 | 0.1514365E+01 | -0.3247923E+01 | 0.2176071E-01 | -0.1984430E-01 | 0.1916408E-02 |
| 128 | 1.795688 | 1.793707 | 1.778544 | 0.1199435E-01 | 0.5784599E-01 | 0.2229444E-02 | 0.7486881E+00 | -0.1248514E+01 | 0.1144552E-01 | -0.8429550E-02 | 0.3015974E-02 |
| 130 | 2.084297 | 0.986274 | -1.353249 | 0.2161657E-01 | 0.8290426E-01 | 0.9009198E-02 | 0.1394272E+01 | -0.3391398E+01 | 0.1863367E-01 | -0.1654128E-01 | 0.2092392E-02 |
| 132 | 1.337419 | 2.061001 | -1.008955 | 0.2232212E-01 | 0.8345096E-01 | 0.8756967E-02 | 0.1461305E+01 | -0.2832298E+01 | 0.1898963E-01 | -0.1711653E-01 | 0.1873108E-02 |
| 133 | 2.033592 | 2.016710 | -2.018920 | 0.1248192E-01 | 0.5900438E-01 | 0.2187553E-02 | 0.7843884E+00 | -0.1213547E+01 | 0.1176250E-01 | -0.8773895E-02 | 0.2988601E-02 |
| 140 | 1.588052 | -2.008202 | -2.006542 | 0.7050502E-02 | 0.3131381E-01 | 0.9960516E-03 | 0.5704846E+00 | -0.1903843E+01 | 0.5963304E-02 | -0.4098155E-02 | 0.1865149E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.846925 | 1.845182 | 1.870125 | 0.1179914E-01 | 0.5125176E-01 | 0.1022312E-02 | 0.8222205E+00 | -0.6175126E+00 | 0.1029780E-01 | -0.7782667E-02 | 0.2515136E-02 |
| 65 | -0.182971 | -0.529467 | -2.580355 | 0.2841964E-02 | 0.1134458E-01 | 0.7577070E-04 | 0.3463558E+00 | -0.7425277E+00 | 0.2054482E-02 | -0.1272820E-02 | 0.7816625E-03 |
| 67 | -1.129205 | -1.121729 | 1.196886 | 0.4948469E-02 | 0.2008782E-01 | 0.1453223E-03 | 0.4929450E+00 | -0.8336247E-01 | 0.3760561E-02 | -0.2499167E-02 | 0.1261394E-02 |
| 70 | -2.361441 | 0.027492 | 0.067426 | 0.5011153E-02 | 0.2127698E-01 | 0.2153420E-03 | 0.4752616E+00 | -0.3809966E+00 | 0.3967502E-02 | -0.2615759E-02 | 0.1351743E-02 |
| 76 | -1.131125 | 1.106131 | -1.117024 | 0.5089140E-02 | 0.2125265E-01 | 0.1634108E-03 | 0.4882107E+00 | -0.2748907E+00 | 0.3974433E-02 | -0.2635702E-02 | 0.1338731E-02 |
| 79 | 0.012149 | 2.311240 | 0.010739 | 0.4215330E-02 | 0.1727431E-01 | 0.1298767E-03 | 0.4387984E+00 | -0.2925217E+00 | 0.3194882E-02 | -0.2071187E-02 | 0.1123695E-02 |
| 83 | 0.004486 | -0.048098 | 2.391719 | 0.3976206E-02 | 0.1603926E-01 | 0.1186697E-03 | 0.4287561E+00 | -0.2132072E+00 | 0.2959749E-02 | -0.1909683E-02 | 0.1050066E-02 |
| 92 | -0.088052 | -2.411982 | -0.116981 | 0.3773834E-02 | 0.1540361E-01 | 0.9657281E-04 | 0.4092247E+00 | -0.2492472E+00 | 0.2829916E-02 | -0.1808929E-02 | 0.1020987E-02 |
| 105 | 1.781387 | -1.838841 | 1.850885 | 0.1145815E-01 | 0.4963085E-01 | 0.9174550E-03 | 0.8085726E+00 | -0.4952104E+00 | 0.9943897E-02 | -0.7480083E-02 | 0.2463815E-02 |
| 107 | 2.317193 | 0.004034 | 0.043027 | 0.3799237E-02 | 0.1588216E-01 | 0.1118555E-03 | 0.4013571E+00 | -0.2736686E+00 | 0.2912627E-02 | -0.1854714E-02 | 0.1057912E-02 |
| 127 | 1.125396 | 1.071854 | 1.071588 | 0.4262991E-02 | 0.1695982E-01 | 0.1058110E-03 | 0.4553890E+00 | -0.1185879E+00 | 0.3148442E-02 | -0.2056928E-02 | 0.1091514E-02 |
| 134 | 1.814118 | 1.772054 | -1.795543 | 0.1174193E-01 | 0.5368782E-01 | 0.1082382E-02 | 0.7785795E+00 | -0.4374178E+00 | 0.1068965E-01 | -0.7957338E-02 | 0.2732309E-02 |
| 143 | 0.705523 | -1.440038 | -1.544585 | 0.2748423E-02 | 0.1094186E-01 | 0.5677944E-04 | 0.3396210E+00 | -0.8704613E+00 | 0.1978481E-02 | -0.1221496E-02 | 0.7569849E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 86 | 1 | 13 | 2.477199 | 2.478603 | 29 |
| 2 | 148 | 1 | 24 | 2.022428 | 2.022623 | 25 |
| 3 | 118 | 1 | 26 | 1.996286 | 1.996584 | 29 |
| 4 | 94 | 1 | 33 | 2.008120 | 2.008491 | 29 |
| 5 | 99 | 1 | 39 | 1.989733 | 1.990121 | 23 |
| 6 | 172 | 1 | 41 | 1.789894 | 1.789896 | 21 |
| 7 | 175 | 2 | 13 | 1.566409 | 1.566434 | 21 |
| 8 | 85 | 2 | 14 | 1.550218 | 1.550330 | 22 |
| 9 | 168 | 2 | 15 | 1.570582 | 1.570622 | 21 |
| 10 | 88 | 2 | 16 | 1.574250 | 1.574261 | 22 |
| 11 | 162 | 3 | 15 | 2.407858 | 2.409339 | 27 |
| 12 | 147 | 3 | 23 | 1.925551 | 1.926018 | 24 |
| 13 | 164 | 3 | 25 | 1.928852 | 1.929378 | 24 |
| 14 | 169 | 3 | 34 | 1.929143 | 1.929710 | 23 |
| 15 | 123 | 3 | 40 | 1.933779 | 1.934369 | 26 |
| 16 | 121 | 3 | 43 | 1.749600 | 1.749606 | 21 |
| 17 | 125 | 4 | 16 | 2.472382 | 2.473863 | 29 |
| 18 | 163 | 4 | 22 | 1.993673 | 1.993965 | 25 |
| 19 | 122 | 4 | 27 | 1.973046 | 1.973322 | 26 |
| 20 | 78 | 4 | 35 | 2.051265 | 2.051560 | 26 |
| 21 | 161 | 4 | 38 | 1.999543 | 1.999878 | 23 |
| 22 | 120 | 4 | 44 | 1.793586 | 1.793585 | 21 |
| 23 | 149 | 5 | 13 | 2.476379 | 2.477446 | 29 |
| 24 | 177 | 5 | 18 | 1.962737 | 1.963134 | 23 |
| 25 | 100 | 5 | 28 | 1.778842 | 1.778943 | 22 |
| 26 | 98 | 5 | 29 | 2.113087 | 2.113597 | 29 |
| 27 | 173 | 5 | 39 | 1.939158 | 1.939619 | 23 |
| 28 | 176 | 5 | 45 | 1.760717 | 1.760743 | 23 |
| 29 | 131 | 6 | 15 | 2.589345 | 2.590294 | 29 |
| 30 | 156 | 6 | 20 | 1.912205 | 1.912607 | 23 |
| 31 | 135 | 6 | 27 | 1.930928 | 1.931252 | 23 |
| 32 | 155 | 6 | 31 | 1.864700 | 1.865147 | 22 |
| 33 | 101 | 6 | 40 | 1.979986 | 1.980496 | 23 |
| 34 | 157 | 6 | 46 | 1.752770 | 1.752777 | 21 |
| 35 | 129 | 7 | 16 | 2.473444 | 2.474411 | 29 |
| 36 | 55 | 7 | 19 | 1.844085 | 1.844443 | 22 |
| 37 | 144 | 7 | 25 | 1.960845 | 1.961175 | 23 |
| 38 | 56 | 7 | 32 | 1.952250 | 1.952722 | 23 |
| 39 | 119 | 7 | 38 | 1.949473 | 1.949975 | 23 |
| 40 | 53 | 7 | 47 | 1.755963 | 1.755976 | 22 |
| 41 | 117 | 8 | 14 | 2.363229 | 2.364766 | 30 |
| 42 | 145 | 8 | 17 | 1.931907 | 1.932337 | 23 |
| 43 | 166 | 8 | 26 | 1.908310 | 1.908657 | 25 |
| 44 | 153 | 8 | 30 | 1.954419 | 1.955041 | 23 |
| 45 | 165 | 8 | 37 | 1.947655 | 1.948723 | 25 |
| 46 | 170 | 8 | 48 | 1.750946 | 1.750959 | 21 |
| 47 | 60 | 9 | 14 | 2.399748 | 2.401441 | 30 |
| 48 | 112 | 9 | 19 | 2.143287 | 2.143617 | 25 |
| 49 | 71 | 9 | 23 | 1.956831 | 1.957263 | 25 |
| 50 | 154 | 9 | 30 | 1.956677 | 1.957212 | 23 |
| 51 | 160 | 9 | 36 | 1.761471 | 1.761498 | 22 |
| 52 | 159 | 9 | 49 | 1.763810 | 1.763834 | 22 |
| 53 | 75 | 10 | 16 | 2.475197 | 2.476259 | 29 |
| 54 | 158 | 10 | 17 | 1.966898 | 1.967301 | 23 |
| 55 | 63 | 10 | 24 | 1.887456 | 1.887798 | 29 |
| 56 | 113 | 10 | 32 | 1.964509 | 1.965112 | 28 |
| 57 | 146 | 10 | 35 | 1.894053 | 1.894494 | 25 |
| 58 | 171 | 10 | 50 | 1.751237 | 1.751243 | 21 |
| 59 | 141 | 11 | 13 | 2.576864 | 2.577782 | 29 |
| 60 | 139 | 11 | 20 | 1.977682 | 1.978084 | 27 |
| 61 | 151 | 11 | 22 | 1.922738 | 1.923150 | 25 |
| 62 | 109 | 11 | 29 | 1.879037 | 1.879538 | 24 |
| 63 | 150 | 11 | 33 | 1.915856 | 1.916299 | 25 |
| 64 | 136 | 11 | 51 | 1.752657 | 1.752665 | 21 |
| 65 | 126 | 12 | 15 | 2.523416 | 2.524451 | 29 |
| 66 | 108 | 12 | 18 | 1.919406 | 1.919818 | 25 |
| 67 | 142 | 12 | 21 | 1.754742 | 1.754790 | 22 |
| 68 | 138 | 12 | 31 | 2.142135 | 2.142656 | 27 |
| 69 | 152 | 12 | 34 | 1.991051 | 1.991610 | 25 |
| 70 | 137 | 12 | 42 | 1.763537 | 1.763573 | 23 |
| 71 | 116 | 17 | 19 | 3.221732 | 3.231087 | 35 |
| 72 | 90 | 21 | 28 | 3.047783 | 3.057211 | 33 |
| 73 | 66 | 21 | 36 | 3.167945 | 3.169266 | 35 |
| 74 | 167 | 28 | 52 | 1.768134 | 1.770871 | 25 |
| 75 | 174 | 37 | 52 | 1.004078 | 1.004188 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 56097.39 |
| System | 500.92 |
| Elapsed | 57545.19 |
Report data
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