GENERAL INFO
| Title: | /SiMoW Si01Mo01W10O39-1H-iso-36288000 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114673 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO39SiW10 |
| 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: | -7 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.56 |
| System | 0.02 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.02 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -379.4674 | eV |
| Kinetic Energy | 406.7992 | eV |
| Coulomb (Steric+OrbInt) Energy | -26.8873 | eV |
| XC Energy | -404.9318 | eV |
| Solvation | -58.5227 | eV |
| Total Bonding Energy | -463.0101 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073784 |
| Orthogonalized Fragments: | 0.00043144355623 |
| SCF: | 0.00030754173848 |
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 |
|---|---|---|---|
| 0.21361274 | -2.85339569 | 2.16807398 | 3.58999195 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -20.38114374 | 4.99179474 | -3.54549245 | 16.49941091 | 5.52000858 | 3.88173283 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.917932 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.419 | 41.583 | 223.083 | 314.084 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 126.429 | 128.206 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 213.675 | 219.637 | |
| G (kJ.mol-1 // kcal.mol-1) | -44526.6 // -10642.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.099541 | -2.577173 | 2.550216 |
| Si | -0.064594 | -0.041746 | -0.040607 |
| W | 0.125542 | 2.494716 | -2.485854 |
| W | -0.096833 | 2.548387 | 2.477514 |
| W | 2.383612 | -2.585606 | 0.008584 |
| W | 2.595620 | 2.490979 | -0.153137 |
| W | -2.564058 | 2.449726 | 0.090295 |
| W | -2.560631 | -2.470980 | -0.131527 |
| W | -2.423069 | -0.290846 | -2.657229 |
| W | -2.492032 | 0.140958 | 2.587060 |
| W | 2.508196 | -0.163626 | 2.519208 |
| W | 2.432152 | -0.017271 | -2.632221 |
| O | 0.908559 | -1.007444 | 0.889841 |
| O | -1.113446 | -0.923963 | -0.942076 |
| O | 0.921492 | 0.887746 | -1.004067 |
| O | -0.945538 | 0.951176 | 0.965557 |
| O | -3.000073 | -1.118038 | 1.175606 |
| O | 2.958118 | -1.160451 | -1.150420 |
| O | -3.025031 | 1.147749 | -1.086699 |
| O | 2.997378 | 1.159592 | 1.179151 |
| O | 1.302118 | -1.155148 | -3.329060 |
| O | 1.096541 | 1.119595 | 2.977092 |
| O | -1.121696 | 1.122999 | -2.987468 |
| O | -1.158633 | -1.130453 | 3.059238 |
| O | -1.130793 | 2.999816 | -1.105563 |
| O | -1.187053 | -2.986552 | 1.223068 |
| O | 1.143524 | 3.007202 | 1.136477 |
| O | 1.140750 | -3.243064 | -1.074902 |
| O | 3.371364 | -1.506998 | 1.554370 |
| O | -3.466396 | -1.590866 | -1.564396 |
| O | 3.453739 | 1.550541 | -1.475140 |
| O | -3.436847 | 1.518319 | 1.580074 |
| O | 1.462622 | -1.497390 | 3.466282 |
| O | 1.545934 | 1.569060 | -3.416838 |
| O | -1.514743 | 1.535220 | 3.463928 |
| O | -1.764136 | -1.478069 | -3.767874 |
| O | -1.526620 | -3.626538 | -1.288081 |
| O | -1.523356 | 3.414151 | 1.543306 |
| O | 1.514509 | -3.444583 | 1.606784 |
| O | 1.507095 | 3.430241 | -1.472580 |
| O | -0.245654 | -3.748980 | 3.787863 |
| O | 3.832027 | -0.151614 | -3.693018 |
| O | -0.217115 | 3.721757 | -3.684417 |
| O | 0.248396 | 3.740476 | 3.714605 |
| O | 3.719148 | -3.716806 | -0.174875 |
| O | 3.761187 | 3.737797 | 0.230575 |
| O | -3.753576 | 3.708116 | -0.199700 |
| O | -3.824133 | -3.622340 | 0.243434 |
| O | -3.791713 | 0.325107 | -3.586731 |
| O | -3.714169 | -0.196437 | 3.791463 |
| O | 3.687825 | 0.196738 | 3.760154 |
| H | -0.546550 | -3.394484 | -1.282962 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 78 |
| 3,+1 | 37 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.099541 | -2.577173 | 2.550216 | 0.1240650E+06 |
| 2 | -0.064594 | -0.041746 | -0.040607 | 0.1943313E+04 |
| 3 | 0.125542 | 2.494716 | -2.485854 | 0.4361414E+07 |
| 4 | -0.096833 | 2.548387 | 2.477514 | 0.4361414E+07 |
| 5 | 2.383612 | -2.585606 | 0.008584 | 0.4361414E+07 |
| 6 | 2.595620 | 2.490979 | -0.153137 | 0.4361415E+07 |
| 7 | -2.564058 | 2.449726 | 0.090295 | 0.4361414E+07 |
| 8 | -2.560631 | -2.470980 | -0.131527 | 0.4361414E+07 |
| 9 | -2.423069 | -0.290846 | -2.657229 | 0.4361414E+07 |
| 10 | -2.492032 | 0.140958 | 2.587060 | 0.4361414E+07 |
| 11 | 2.508196 | -0.163626 | 2.519208 | 0.4361415E+07 |
| 12 | 2.432152 | -0.017271 | -2.632221 | 0.4361415E+07 |
| 13 | 0.908559 | -1.007444 | 0.889841 | 0.3186785E+03 |
| 14 | -1.113446 | -0.923963 | -0.942076 | 0.3186373E+03 |
| 15 | 0.921492 | 0.887746 | -1.004067 | 0.3186791E+03 |
| 16 | -0.945538 | 0.951176 | 0.965557 | 0.3186677E+03 |
| 17 | -3.000073 | -1.118038 | 1.175606 | 0.3188783E+03 |
| 18 | 2.958118 | -1.160451 | -1.150420 | 0.3188199E+03 |
| 19 | -3.025031 | 1.147749 | -1.086699 | 0.3190340E+03 |
| 20 | 2.997378 | 1.159592 | 1.179151 | 0.3188462E+03 |
| 21 | 1.302118 | -1.155148 | -3.329060 | 0.3193294E+03 |
| 22 | 1.096541 | 1.119595 | 2.977092 | 0.3188753E+03 |
| 23 | -1.121696 | 1.122999 | -2.987468 | 0.3188312E+03 |
| 24 | -1.158633 | -1.130453 | 3.059238 | 0.3189374E+03 |
| 25 | -1.130793 | 2.999816 | -1.105563 | 0.3188611E+03 |
| 26 | -1.187053 | -2.986552 | 1.223068 | 0.3189655E+03 |
| 27 | 1.143524 | 3.007202 | 1.136477 | 0.3188888E+03 |
| 28 | 1.140750 | -3.243064 | -1.074902 | 0.3192035E+03 |
| 29 | 3.371364 | -1.506998 | 1.554370 | 0.3190079E+03 |
| 30 | -3.466396 | -1.590866 | -1.564396 | 0.3189358E+03 |
| 31 | 3.453739 | 1.550541 | -1.475140 | 0.3190449E+03 |
| 32 | -3.436847 | 1.518319 | 1.580074 | 0.3189375E+03 |
| 33 | 1.462622 | -1.497390 | 3.466282 | 0.3189960E+03 |
| 34 | 1.545934 | 1.569060 | -3.416838 | 0.3189268E+03 |
| 35 | -1.514743 | 1.535220 | 3.463928 | 0.3189492E+03 |
| 36 | -1.764136 | -1.478069 | -3.767874 | 0.3192694E+03 |
| 37 | -1.526620 | -3.626538 | -1.288081 | 0.3187210E+03 |
| 38 | -1.523356 | 3.414151 | 1.543306 | 0.3189583E+03 |
| 39 | 1.514509 | -3.444583 | 1.606784 | 0.3190205E+03 |
| 40 | 1.507095 | 3.430241 | -1.472580 | 0.3189314E+03 |
| 41 | -0.245654 | -3.748980 | 3.787863 | 0.3194097E+03 |
| 42 | 3.832027 | -0.151614 | -3.693018 | 0.3192183E+03 |
| 43 | -0.217115 | 3.721757 | -3.684417 | 0.3192782E+03 |
| 44 | 0.248396 | 3.740476 | 3.714605 | 0.3192559E+03 |
| 45 | 3.719148 | -3.716806 | -0.174875 | 0.3192311E+03 |
| 46 | 3.761187 | 3.737797 | 0.230575 | 0.3192638E+03 |
| 47 | -3.753576 | 3.708116 | -0.199700 | 0.3192435E+03 |
| 48 | -3.824133 | -3.622340 | 0.243434 | 0.3192808E+03 |
| 49 | -3.791713 | 0.325107 | -3.586731 | 0.3192155E+03 |
| 50 | -3.714169 | -0.196437 | 3.791463 | 0.3192741E+03 |
| 51 | 3.687825 | 0.196738 | 3.760154 | 0.3192663E+03 |
| 52 | -0.546550 | -3.394484 | -1.282962 | 0.4286420E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -3.025932 | -1.992876 | -0.898029 | 0.1561616E+00 | 0.6068073E+00 | 0.1301109E+01 | 0.5142640E+01 | 0.7700948E-01 | 0.2311592E+00 | -0.3106166E+00 | -0.7945737E-01 |
| 54 | -2.776861 | -1.748737 | 0.567013 | 0.1431134E+00 | 0.5995504E+00 | 0.1149668E+01 | 0.4500437E+01 | 0.1698710E-01 | 0.2123517E+00 | -0.2748158E+00 | -0.6246409E-01 |
| 57 | -2.726784 | 0.462381 | -1.827307 | 0.7128558E-01 | 0.2972664E+00 | 0.2451502E+00 | 0.2840993E+01 | 0.5864975E-02 | 0.8473323E-01 | -0.9514985E-01 | -0.1041663E-01 |
| 64 | -1.734919 | -0.596395 | -1.759116 | 0.6746988E-01 | 0.2638945E+00 | 0.1984008E+00 | 0.2919888E+01 | 0.3112173E-01 | 0.7608834E-01 | -0.8620306E-01 | -0.1011472E-01 |
| 67 | -1.777180 | -0.539713 | 2.820723 | 0.1544435E+00 | 0.6489835E+00 | 0.1359025E+01 | 0.4720580E+01 | 0.2295046E-01 | 0.2358130E+00 | -0.3093802E+00 | -0.7356715E-01 |
| 70 | -1.799305 | -1.660804 | -0.529053 | 0.6521983E-01 | 0.2539314E+00 | 0.1808577E+00 | 0.2867672E+01 | 0.1751377E-01 | 0.7266324E-01 | -0.8184362E-01 | -0.9180380E-02 |
| 75 | -0.426144 | 0.368447 | 0.375181 | 0.1346329E+00 | 0.6953481E+00 | 0.1490774E+01 | 0.3504798E+01 | 0.3744560E-02 | 0.2174353E+00 | -0.2610336E+00 | -0.4359827E-01 |
| 76 | 0.497483 | -1.763733 | 1.693049 | 0.4344776E-01 | 0.1698927E+00 | 0.7103047E-01 | 0.2177965E+01 | 0.6008677E-02 | 0.4373295E-01 | -0.4499274E-01 | -0.1259787E-02 |
| 77 | -0.074493 | 0.037859 | 2.950787 | 0.6250487E-02 | 0.2528667E-01 | 0.9157188E-03 | 0.5779780E+00 | 0.2218172E+01 | 0.4823409E-02 | -0.3325151E-02 | 0.1498258E-02 |
| 84 | -0.009251 | 2.936139 | 0.029928 | 0.6195492E-02 | 0.2500780E-01 | 0.9012436E-03 | 0.5758782E+00 | 0.1991788E+01 | 0.4768027E-02 | -0.3284104E-02 | 0.1483923E-02 |
| 85 | -0.517122 | 1.715875 | 1.690863 | 0.5296711E-01 | 0.2041938E+00 | 0.1095935E+00 | 0.2521047E+01 | 0.1640302E-01 | 0.5548156E-01 | -0.5991467E-01 | -0.4433110E-02 |
| 88 | 1.648459 | 0.430749 | -1.785831 | 0.4833664E-01 | 0.1796825E+00 | 0.8529074E-01 | 0.2459809E+01 | 0.1539645E-01 | 0.4836312E-01 | -0.5180561E-01 | -0.3442486E-02 |
| 92 | 1.753907 | 0.518520 | 2.746180 | 0.1327350E+00 | 0.5588369E+00 | 0.9786161E+00 | 0.4258964E+01 | 0.9998574E-02 | 0.1923089E+00 | -0.2449086E+00 | -0.5259968E-01 |
| 94 | 2.752084 | 0.540892 | 1.803296 | 0.1374937E+00 | 0.5816575E+00 | 0.1068501E+01 | 0.4339277E+01 | 0.1233803E-01 | 0.2021084E+00 | -0.2588025E+00 | -0.5669408E-01 |
| 95 | 2.953541 | 0.805360 | -2.014349 | 0.7583144E-01 | 0.3039049E+00 | 0.2672009E+00 | 0.3080522E+01 | 0.1797100E-02 | 0.8965855E-01 | -0.1033409E+00 | -0.1368233E-01 |
| 97 | 3.188214 | -0.088479 | -3.204727 | 0.2289188E+00 | 0.8479197E+00 | 0.2831627E+01 | 0.6961896E+01 | 0.2086613E-01 | 0.3872836E+00 | -0.5625873E+00 | -0.1753037E+00 |
| 98 | 3.042484 | 1.977933 | -0.863239 | 0.1890002E+00 | 0.7346426E+00 | 0.1957891E+01 | 0.5838583E+01 | 0.5342310E-01 | 0.3011601E+00 | -0.4186596E+00 | -0.1174994E+00 |
| 99 | 2.792412 | 1.779483 | 0.557495 | 0.1448181E+00 | 0.6075379E+00 | 0.1185641E+01 | 0.4529787E+01 | 0.1379030E-01 | 0.2159237E+00 | -0.2799629E+00 | -0.6403922E-01 |
| 102 | -2.960645 | -0.975552 | -2.065282 | 0.1266440E+00 | 0.4838520E+00 | 0.8180289E+00 | 0.4548569E+01 | 0.3475800E-01 | 0.1723434E+00 | -0.2237238E+00 | -0.5138042E-01 |
| 103 | -2.746134 | -0.526980 | 1.832796 | 0.1341887E+00 | 0.5603857E+00 | 0.9978268E+00 | 0.4324998E+01 | 0.1183347E-01 | 0.1943837E+00 | -0.2486711E+00 | -0.5428732E-01 |
| 104 | -2.926417 | 0.084315 | 0.116243 | 0.6129340E-02 | 0.2494196E-01 | 0.8415872E-03 | 0.5671597E+00 | 0.3930636E+01 | 0.4746414E-02 | -0.3257336E-02 | 0.1489077E-02 |
| 105 | -3.163023 | 0.041856 | -3.155795 | 0.2265560E+00 | 0.8569204E+00 | 0.2814920E+01 | 0.6770673E+01 | 0.2650389E-01 | 0.3845671E+00 | -0.5549040E+00 | -0.1703370E+00 |
| 106 | -3.152175 | -0.040193 | 3.237329 | 0.2364723E+00 | 0.8811169E+00 | 0.3048146E+01 | 0.7072076E+01 | 0.2064723E-02 | 0.4064914E+00 | -0.5927035E+00 | -0.1862122E+00 |
| 108 | -1.722058 | 1.671621 | 0.525200 | 0.5153068E-01 | 0.1952554E+00 | 0.1003045E+00 | 0.2518372E+01 | 0.1333812E-01 | 0.5303115E-01 | -0.5724844E-01 | -0.4217289E-02 |
| 109 | -1.797408 | 2.728616 | -0.543919 | 0.1382378E+00 | 0.5730097E+00 | 0.1062001E+01 | 0.4444566E+01 | 0.1005688E-01 | 0.2016174E+00 | -0.2599824E+00 | -0.5836499E-01 |
| 111 | -2.002535 | 2.944046 | 0.857807 | 0.1152529E+00 | 0.4596482E+00 | 0.6780326E+00 | 0.4092046E+01 | 0.1950768E-01 | 0.1549789E+00 | -0.1950458E+00 | -0.4006688E-01 |
| 113 | -0.583809 | -2.773119 | 1.844722 | 0.1482149E+00 | 0.6221246E+00 | 0.1224400E+01 | 0.4597859E+01 | 0.3780081E-01 | 0.2228725E+00 | -0.2902138E+00 | -0.6734133E-01 |
| 117 | -0.560589 | -1.809856 | 2.802376 | 0.1186669E+00 | 0.4936408E+00 | 0.7502832E+00 | 0.4000230E+01 | 0.5179078E-02 | 0.1645517E+00 | -0.2056932E+00 | -0.4114148E-01 |
| 119 | 0.340505 | 0.342614 | -0.439055 | 0.1357909E+00 | 0.7019229E+00 | 0.1521718E+01 | 0.3521881E+01 | 0.2320418E-02 | 0.2199909E+00 | -0.2645010E+00 | -0.4451013E-01 |
| 121 | 1.707934 | -2.937563 | -0.570101 | 0.2191278E+00 | 0.8656449E+00 | 0.2712426E+01 | 0.6340194E+01 | 0.2277411E-01 | 0.3729557E+00 | -0.5295001E+00 | -0.1565445E+00 |
| 122 | 1.917789 | -3.021838 | 0.857187 | 0.1206862E+00 | 0.4673701E+00 | 0.7417008E+00 | 0.4345587E+01 | 0.2446094E-01 | 0.1625199E+00 | -0.2081973E+00 | -0.4567738E-01 |
| 125 | 1.313698 | -2.130242 | -2.135266 | 0.6879086E-02 | 0.2806112E-01 | 0.1284537E-02 | 0.6110256E+00 | 0.8711372E+00 | 0.5391272E-02 | -0.3767265E-02 | 0.1624007E-02 |
| 127 | 1.615938 | -1.761668 | 0.446129 | 0.5633958E-01 | 0.2132820E+00 | 0.1251135E+00 | 0.2675151E+01 | 0.1349208E-01 | 0.5932039E-01 | -0.6532029E-01 | -0.5999897E-02 |
| 129 | 1.955179 | 0.826179 | -3.029819 | 0.1309868E+00 | 0.5039162E+00 | 0.8819023E+00 | 0.4619917E+01 | 0.2898357E-01 | 0.1809882E+00 | -0.2359973E+00 | -0.5500912E-01 |
| 130 | -2.797364 | 1.745023 | -0.541710 | 0.1952917E+00 | 0.8001208E+00 | 0.2190093E+01 | 0.5661488E+01 | 0.2065935E-01 | 0.3220982E+00 | -0.4441663E+00 | -0.1220680E+00 |
| 131 | -3.010078 | 1.947246 | 0.883444 | 0.1367010E+00 | 0.5325503E+00 | 0.9748738E+00 | 0.4693952E+01 | 0.3423975E-01 | 0.1929153E+00 | -0.2526930E+00 | -0.5977771E-01 |
| 132 | -1.827972 | -2.728127 | 0.585265 | 0.1216190E+00 | 0.5067828E+00 | 0.8063826E+00 | 0.4059384E+01 | 0.1902173E-01 | 0.1701815E+00 | -0.2136674E+00 | -0.4348585E-01 |
| 133 | -0.226614 | -1.289087 | -3.513686 | 0.5948306E-02 | 0.2365447E-01 | 0.1044549E-02 | 0.5688819E+00 | 0.1583382E+00 | 0.4503103E-02 | -0.3092589E-02 | 0.1410514E-02 |
| 134 | 0.012168 | -3.350976 | -1.205205 | 0.4289796E-01 | 0.1216904E+00 | 0.8113591E-01 | 0.2976810E+01 | 0.6628462E-02 | 0.3537546E-01 | -0.4032831E-01 | -0.4952851E-02 |
| 135 | -0.083764 | -3.202601 | 3.211090 | 0.2260989E+00 | 0.8300955E+00 | 0.2733627E+01 | 0.6965986E+01 | 0.2107257E-02 | 0.3792840E+00 | -0.5510441E+00 | -0.1717601E+00 |
| 136 | 0.848196 | -3.017280 | 2.038541 | 0.1467550E+00 | 0.5748535E+00 | 0.1123375E+01 | 0.4894527E+01 | 0.7864769E-01 | 0.2130437E+00 | -0.2823741E+00 | -0.6933037E-01 |
| 137 | 0.817804 | -1.994758 | 3.014021 | 0.1275674E+00 | 0.4991531E+00 | 0.8262143E+00 | 0.4462849E+01 | 0.4713495E-01 | 0.1760107E+00 | -0.2272332E+00 | -0.5122246E-01 |
| 138 | 2.888352 | -2.008516 | 0.821823 | 0.9066126E-01 | 0.3614253E+00 | 0.3975601E+00 | 0.3488437E+01 | 0.8577477E-02 | 0.1127713E+00 | -0.1351862E+00 | -0.2241495E-01 |
| 140 | 2.955307 | -0.882740 | 1.992761 | 0.1751357E+00 | 0.6816705E+00 | 0.1662630E+01 | 0.5541956E+01 | 0.5512626E-01 | 0.2710196E+00 | -0.3716216E+00 | -0.1006020E+00 |
| 141 | -3.242872 | -3.092266 | 0.069008 | 0.2352531E+00 | 0.9026663E+00 | 0.3087120E+01 | 0.6844024E+01 | 0.1037029E-02 | 0.4078556E+00 | -0.5900447E+00 | -0.1821890E+00 |
| 143 | -0.846998 | 2.000594 | 2.984003 | 0.1233174E+00 | 0.4867242E+00 | 0.7835297E+00 | 0.4325513E+01 | 0.2709452E-01 | 0.1688429E+00 | -0.2160047E+00 | -0.4716181E-01 |
| 144 | -0.858833 | 2.993435 | 1.970133 | 0.1554503E+00 | 0.6071573E+00 | 0.1287597E+01 | 0.5100719E+01 | 0.4874022E-01 | 0.2302320E+00 | -0.3086747E+00 | -0.7844268E-01 |
| 147 | 1.940888 | -0.871683 | 3.007372 | 0.1436307E+00 | 0.5647082E+00 | 0.1095000E+01 | 0.4806931E+01 | 0.3986986E-01 | 0.2072227E+00 | -0.2732684E+00 | -0.6604570E-01 |
| 148 | 2.910662 | -0.010819 | 0.020320 | 0.5223472E-02 | 0.2110330E-01 | 0.5972418E-03 | 0.5134855E+00 | 0.5132694E+01 | 0.3968727E-02 | -0.2661629E-02 | 0.1307099E-02 |
| 149 | 3.145261 | 0.030110 | 3.189521 | 0.2359973E+00 | 0.8716962E+00 | 0.3015732E+01 | 0.7124587E+01 | 0.5126233E-02 | 0.4040525E+00 | -0.5901810E+00 | -0.1861285E+00 |
| 150 | -1.689360 | 0.539557 | 1.742365 | 0.5027217E-01 | 0.1909088E+00 | 0.9457967E-01 | 0.2471723E+01 | 0.9328420E-02 | 0.5147954E-01 | -0.5523188E-01 | -0.3752339E-02 |
| 151 | -1.729035 | 0.459959 | -2.816365 | 0.1356836E+00 | 0.5687434E+00 | 0.1035664E+01 | 0.4340862E+01 | 0.1215288E-01 | 0.1976588E+00 | -0.2531317E+00 | -0.5547290E-01 |
| 152 | 1.821219 | -0.631443 | -3.008849 | 0.2368578E+00 | 0.9067270E+00 | 0.3128345E+01 | 0.6891008E+01 | 0.1203953E-01 | 0.4114655E+00 | -0.5962492E+00 | -0.1847837E+00 |
| 153 | 1.677168 | -0.578152 | 1.674186 | 0.4452337E-01 | 0.1670061E+00 | 0.6972470E-01 | 0.2307779E+01 | 0.3168656E-01 | 0.4389323E-01 | -0.4603493E-01 | -0.2141707E-02 |
| 154 | 3.225249 | 3.164605 | 0.053324 | 0.2362409E+00 | 0.8675011E+00 | 0.3007365E+01 | 0.7171361E+01 | 0.5373023E-02 | 0.4037986E+00 | -0.5907220E+00 | -0.1869234E+00 |
| 155 | 1.822392 | 2.749899 | 0.529945 | 0.1175702E+00 | 0.4977323E+00 | 0.7565633E+00 | 0.3906425E+01 | 0.1154135E-01 | 0.1639701E+00 | -0.2035072E+00 | -0.3953706E-01 |
| 156 | -2.978560 | 0.871827 | 2.039160 | 0.1405113E+00 | 0.5569530E+00 | 0.1045528E+01 | 0.4698727E+01 | 0.4647832E-01 | 0.2018659E+00 | -0.2644936E+00 | -0.6262768E-01 |
| 157 | -0.544812 | 2.746014 | -1.747435 | 0.1424806E+00 | 0.5985065E+00 | 0.1138890E+01 | 0.4475114E+01 | 0.1187513E-01 | 0.2113504E+00 | -0.2730743E+00 | -0.6172382E-01 |
| 158 | 0.516729 | 1.657747 | -1.711236 | 0.5735229E-01 | 0.2207415E+00 | 0.1316325E+00 | 0.2662648E+01 | 0.8140798E-02 | 0.6128012E-01 | -0.6737487E-01 | -0.6094746E-02 |
| 159 | -0.058046 | 3.157096 | -3.133035 | 0.2360849E+00 | 0.8901488E+00 | 0.3064069E+01 | 0.6981214E+01 | 0.1367330E-02 | 0.4072881E+00 | -0.5920390E+00 | -0.1847509E+00 |
| 160 | 0.088269 | 3.191657 | 3.145583 | 0.2342340E+00 | 0.8758780E+00 | 0.2992614E+01 | 0.7002496E+01 | 0.2303075E-02 | 0.4015352E+00 | -0.5841009E+00 | -0.1825657E+00 |
| 161 | 2.696743 | -0.625172 | -1.840818 | 0.1385510E+00 | 0.5710123E+00 | 0.1063293E+01 | 0.4476964E+01 | 0.5590965E-02 | 0.2016855E+00 | -0.2606178E+00 | -0.5893238E-01 |
| 162 | -2.066940 | -0.932120 | -3.255850 | 0.2327183E+00 | 0.8943696E+00 | 0.3011715E+01 | 0.6783912E+01 | 0.1503377E-01 | 0.4018668E+00 | -0.5801412E+00 | -0.1782744E+00 |
| 163 | 1.726483 | 1.662482 | -0.572579 | 0.4115663E-01 | 0.1530587E+00 | 0.5713775E-01 | 0.2208792E+01 | 0.1724940E-01 | 0.3959624E-01 | -0.4092780E-01 | -0.1331560E-02 |
| 164 | 0.566884 | 2.777461 | 1.757703 | 0.1621213E+00 | 0.6761553E+00 | 0.1504111E+01 | 0.4912473E+01 | 0.2074538E-01 | 0.2510923E+00 | -0.3331458E+00 | -0.8205349E-01 |
| 165 | 0.537898 | 1.782678 | 2.728570 | 0.1451495E+00 | 0.6066740E+00 | 0.1184809E+01 | 0.4553555E+01 | 0.1100170E-01 | 0.2162175E+00 | -0.2807664E+00 | -0.6454896E-01 |
| 166 | 0.881231 | 1.989813 | -2.965321 | 0.1463013E+00 | 0.5795685E+00 | 0.1140629E+01 | 0.4829720E+01 | 0.6192630E-01 | 0.2132262E+00 | -0.2815602E+00 | -0.6833403E-01 |
| 167 | 3.104668 | -3.195973 | -0.088454 | 0.2297944E+00 | 0.8620126E+00 | 0.2881932E+01 | 0.6891790E+01 | 0.1626053E-01 | 0.3912025E+00 | -0.5669019E+00 | -0.1756994E+00 |
| 168 | -0.539130 | 1.759741 | -2.737660 | 0.1463753E+00 | 0.6229917E+00 | 0.1225608E+01 | 0.4496874E+01 | 0.1733063E-01 | 0.2205617E+00 | -0.2853755E+00 | -0.6481381E-01 |
| 169 | -0.502628 | -0.403972 | -0.413179 | 0.1426801E+00 | 0.7678632E+00 | 0.1764756E+01 | 0.3496243E+01 | 0.3297260E-01 | 0.2398371E+00 | -0.2877083E+00 | -0.4787125E-01 |
| 170 | 0.336559 | -0.441790 | 0.342958 | 0.1377840E+00 | 0.7189114E+00 | 0.1586946E+01 | 0.3523188E+01 | 0.7157722E-02 | 0.2253544E+00 | -0.2709809E+00 | -0.4562655E-01 |
| 171 | 2.673686 | -1.823709 | -0.610534 | 0.1455709E+00 | 0.6022544E+00 | 0.1185140E+01 | 0.4609188E+01 | 0.9250095E-02 | 0.2160384E+00 | -0.2815131E+00 | -0.6547477E-01 |
| 172 | -1.961157 | 0.884651 | 3.037833 | 0.1538515E+00 | 0.6028167E+00 | 0.1262323E+01 | 0.5049684E+01 | 0.5311444E-01 | 0.2273042E+00 | -0.3039042E+00 | -0.7660003E-01 |
| 173 | -3.206072 | 3.129041 | -0.064966 | 0.2322653E+00 | 0.8664772E+00 | 0.2930350E+01 | 0.6979589E+01 | 0.9056927E-02 | 0.3963985E+00 | -0.5761777E+00 | -0.1797792E+00 |
| 174 | 0.860841 | 2.974485 | -1.936932 | 0.1398025E+00 | 0.5506211E+00 | 0.1029292E+01 | 0.4712866E+01 | 0.4442790E-01 | 0.1998953E+00 | -0.2621354E+00 | -0.6224006E-01 |
| 175 | -1.988135 | -3.070386 | -0.737019 | 0.1491608E+00 | 0.5573948E+00 | 0.1149391E+01 | 0.5186505E+01 | 0.1141221E+00 | 0.2133546E+00 | -0.2873605E+00 | -0.7400589E-01 |
| 176 | 2.004990 | 2.974547 | -0.852179 | 0.1401117E+00 | 0.5475762E+00 | 0.1030347E+01 | 0.4756558E+01 | 0.3221063E-01 | 0.1997868E+00 | -0.2626795E+00 | -0.6289273E-01 |
| 177 | -0.764222 | -3.443973 | -1.283197 | 0.3083268E+00 | -0.1578321E+01 | 0.5330487E+01 | -0.6143795E+01 | 0.2327474E-02 | 0.1409831E+00 | -0.6765465E+00 | -0.5355633E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | 0.185261 | -0.228909 | 2.969194 | 0.6068877E-02 | 0.2559857E-01 | 0.6675589E-03 | 0.5435564E+00 | -0.1949987E+01 | 0.4846190E-02 | -0.3292737E-02 | 0.1553453E-02 |
| 56 | -0.520097 | -0.554297 | 1.688302 | 0.8240997E-02 | 0.3264751E-01 | 0.8140626E-03 | 0.7096802E+00 | -0.1399114E+01 | 0.6406639E-02 | -0.4651400E-02 | 0.1755239E-02 |
| 58 | -2.265344 | -1.209726 | -1.303769 | 0.3311834E-01 | 0.1341445E+00 | 0.2460073E-01 | 0.1754505E+01 | -0.3972956E+01 | 0.3216396E-01 | -0.3079180E-01 | 0.1372159E-02 |
| 59 | -2.791915 | -0.224984 | -0.221240 | 0.5848163E-02 | 0.2422237E-01 | 0.5027749E-03 | 0.5400438E+00 | -0.1341573E+01 | 0.4582110E-02 | -0.3108626E-02 | 0.1473483E-02 |
| 61 | -2.921211 | 0.157618 | 0.194933 | 0.6124335E-02 | 0.2537558E-01 | 0.7738353E-03 | 0.5567097E+00 | -0.4842152E+01 | 0.4817881E-02 | -0.3291868E-02 | 0.1526014E-02 |
| 62 | -1.757948 | -1.721888 | 1.799204 | 0.1227468E-01 | 0.6140807E-01 | 0.2512160E-02 | 0.7329453E+00 | -0.1249273E+01 | 0.1211004E-01 | -0.8868069E-02 | 0.3241974E-02 |
| 63 | -0.263055 | -0.934803 | -2.592112 | 0.3411056E-02 | 0.1349552E-01 | 0.1408635E-03 | 0.3946737E+00 | -0.1315959E+01 | 0.2471184E-02 | -0.1568488E-02 | 0.9026966E-03 |
| 65 | -1.715698 | -0.457723 | 0.566389 | 0.9784662E-02 | 0.3992908E-01 | 0.1225711E-02 | 0.7725031E+00 | -0.1406849E+01 | 0.7940069E-02 | -0.5897868E-02 | 0.2042201E-02 |
| 68 | -0.251181 | -0.466062 | -3.178749 | 0.3845545E-02 | 0.1528123E-01 | 0.2073314E-03 | 0.4256486E+00 | -0.1575564E+01 | 0.2817890E-02 | -0.1815472E-02 | 0.1002418E-02 |
| 72 | -1.184067 | 1.266643 | 2.194161 | 0.2798559E-01 | 0.1065859E+00 | 0.1546731E-01 | 0.1667775E+01 | -0.3746382E+01 | 0.2517105E-01 | -0.2369561E-01 | 0.1475439E-02 |
| 73 | -1.726220 | 0.537060 | -0.456838 | 0.9992264E-02 | 0.4018818E-01 | 0.1257179E-02 | 0.7948552E+00 | -0.1420469E+01 | 0.8029021E-02 | -0.6010997E-02 | 0.2018024E-02 |
| 74 | -0.567163 | 0.471148 | -1.668578 | 0.9618367E-02 | 0.3939170E-01 | 0.1192949E-02 | 0.7609872E+00 | -0.1407165E+01 | 0.7814307E-02 | -0.5780690E-02 | 0.2033617E-02 |
| 79 | -0.214346 | 0.182739 | 2.939816 | 0.6216288E-02 | 0.2593945E-01 | 0.7607535E-03 | 0.5583042E+00 | -0.2830902E+01 | 0.4926663E-02 | -0.3368463E-02 | 0.1558200E-02 |
| 80 | -0.523439 | 1.639639 | -0.521694 | 0.9085124E-02 | 0.3596727E-01 | 0.9857643E-03 | 0.7578625E+00 | -0.1397393E+01 | 0.7130305E-02 | -0.5268793E-02 | 0.1861512E-02 |
| 82 | 0.512180 | 0.441368 | 1.648311 | 0.8735191E-02 | 0.3515325E-01 | 0.9357305E-03 | 0.7262761E+00 | -0.1391252E+01 | 0.6922665E-02 | -0.5057018E-02 | 0.1865647E-02 |
| 83 | 0.206909 | 2.943244 | -0.182176 | 0.6091775E-02 | 0.2550992E-01 | 0.6938996E-03 | 0.5488797E+00 | -0.2196556E+01 | 0.4835064E-02 | -0.3292649E-02 | 0.1542415E-02 |
| 87 | 2.180448 | 1.048556 | -1.396982 | 0.2436709E-01 | 0.9035335E-01 | 0.1024465E-01 | 0.1561979E+01 | -0.2705800E+01 | 0.2093931E-01 | -0.1929028E-01 | 0.1649029E-02 |
| 89 | 2.904868 | -0.127803 | 0.136460 | 0.5213505E-02 | 0.2137588E-01 | 0.5422960E-03 | 0.5053265E+00 | -0.4240173E+01 | 0.4012723E-02 | -0.2681474E-02 | 0.1331249E-02 |
| 90 | 1.665534 | 0.496829 | 0.495844 | 0.7783244E-02 | 0.3059509E-01 | 0.7147147E-03 | 0.6884873E+00 | -0.1399466E+01 | 0.5976861E-02 | -0.4304951E-02 | 0.1671910E-02 |
| 93 | 1.310920 | 1.087690 | -2.203763 | 0.2919890E-01 | 0.1124289E+00 | 0.1721020E-01 | 0.1696991E+01 | -0.3730675E+01 | 0.2668777E-01 | -0.2526831E-01 | 0.1419458E-02 |
| 96 | 1.729641 | 1.743229 | 1.740930 | 0.1232476E-01 | 0.6146242E-01 | 0.2520970E-02 | 0.7372830E+00 | -0.1255110E+01 | 0.1213187E-01 | -0.8898135E-02 | 0.3233735E-02 |
| 100 | 2.911856 | 0.140228 | -0.134419 | 0.5203022E-02 | 0.2132818E-01 | 0.5276626E-03 | 0.5047606E+00 | -0.3452191E+01 | 0.4003264E-02 | -0.2674484E-02 | 0.1328781E-02 |
| 101 | -2.175269 | 1.219142 | 1.253721 | 0.2806556E-01 | 0.1067062E+00 | 0.1571454E-01 | 0.1673837E+01 | -0.4049213E+01 | 0.2522640E-01 | -0.2377625E-01 | 0.1450152E-02 |
| 107 | -1.744686 | 1.701424 | -1.723243 | 0.1139523E-01 | 0.5533381E-01 | 0.2089602E-02 | 0.7186119E+00 | -0.1287269E+01 | 0.1087911E-01 | -0.7924778E-02 | 0.2954337E-02 |
| 110 | -0.200255 | 2.922527 | 0.215472 | 0.6123738E-02 | 0.2562690E-01 | 0.7123932E-03 | 0.5511605E+00 | -0.2368462E+01 | 0.4859673E-02 | -0.3312620E-02 | 0.1547053E-02 |
| 112 | 0.059894 | -3.031820 | 0.159774 | 0.5551572E-02 | 0.2252375E-01 | 0.6081031E-03 | 0.5325156E+00 | -0.3824722E+01 | 0.4253719E-02 | -0.2876500E-02 | 0.1377219E-02 |
| 115 | -0.611595 | -1.673222 | 0.509557 | 0.8798423E-02 | 0.3466868E-01 | 0.9339136E-03 | 0.7453333E+00 | -0.1418380E+01 | 0.6854769E-02 | -0.5042367E-02 | 0.1812402E-02 |
| 116 | 1.509344 | -1.996559 | -1.998016 | 0.6743647E-02 | 0.2958011E-01 | 0.9547925E-03 | 0.5607528E+00 | -0.2228588E+01 | 0.5621148E-02 | -0.3847270E-02 | 0.1773879E-02 |
| 118 | 0.534286 | 1.663759 | 0.456816 | 0.8128003E-02 | 0.3230624E-01 | 0.7925544E-03 | 0.7008631E+00 | -0.1393936E+01 | 0.6327800E-02 | -0.4579040E-02 | 0.1748759E-02 |
| 120 | 0.233007 | -1.911684 | -0.722115 | 0.5898507E-02 | 0.2293260E-01 | 0.5753177E-03 | 0.5786242E+00 | -0.2245665E+01 | 0.4374990E-02 | -0.3016830E-02 | 0.1358160E-02 |
| 123 | 1.128894 | -1.300527 | 2.155036 | 0.2497080E-01 | 0.9381010E-01 | 0.1190428E-01 | 0.1567055E+01 | -0.3696641E+01 | 0.2176025E-01 | -0.2006798E-01 | 0.1692275E-02 |
| 124 | 1.954089 | -2.014848 | 2.023525 | 0.1236189E-01 | 0.5658499E-01 | 0.1770951E-02 | 0.8048589E+00 | -0.1087239E+01 | 0.1132845E-01 | -0.8510661E-02 | 0.2817794E-02 |
| 126 | 1.107828 | -2.209744 | 1.304568 | 0.2745713E-01 | 0.1067832E+00 | 0.1573320E-01 | 0.1612633E+01 | -0.4289776E+01 | 0.2497228E-01 | -0.2324877E-01 | 0.1723511E-02 |
| 128 | 1.619967 | -0.548983 | -0.558311 | 0.9273633E-02 | 0.3802043E-01 | 0.1087457E-02 | 0.7419012E+00 | -0.1384556E+01 | 0.7512046E-02 | -0.5518985E-02 | 0.1993061E-02 |
| 139 | 2.130095 | -1.346004 | 1.111146 | 0.2766299E-01 | 0.1076138E+00 | 0.1577842E-01 | 0.1620231E+01 | -0.3864364E+01 | 0.2520061E-01 | -0.2349776E-01 | 0.1702851E-02 |
| 142 | -1.308904 | 2.164819 | 1.152988 | 0.2878282E-01 | 0.1112650E+00 | 0.1685559E-01 | 0.1674210E+01 | -0.3790312E+01 | 0.2630588E-01 | -0.2479551E-01 | 0.1510377E-02 |
| 146 | 1.325329 | 2.125616 | -1.119032 | 0.2670894E-01 | 0.9900812E-01 | 0.1286818E-01 | 0.1661002E+01 | -0.3124818E+01 | 0.2335355E-01 | -0.2195506E-01 | 0.1398483E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 60 | -2.371559 | 0.058201 | 0.086439 | 0.5387676E-02 | 0.2274021E-01 | 0.2490681E-03 | 0.5017504E+00 | -0.2431795E+00 | 0.4265449E-02 | -0.2845844E-02 | 0.1419605E-02 |
| 66 | -1.094035 | -1.093075 | 1.153913 | 0.5077121E-02 | 0.2006488E-01 | 0.1419102E-03 | 0.5150774E+00 | -0.1076434E+00 | 0.3774770E-02 | -0.2533320E-02 | 0.1241450E-02 |
| 69 | -0.180283 | -0.545403 | -2.558880 | 0.3328109E-02 | 0.1324378E-01 | 0.1112367E-03 | 0.3860087E+00 | -0.8270545E+00 | 0.2420306E-02 | -0.1529666E-02 | 0.8906394E-03 |
| 71 | -1.132376 | 1.087413 | -1.107757 | 0.5279116E-02 | 0.2091333E-01 | 0.1522595E-03 | 0.5273820E+00 | -0.1532971E+00 | 0.3945111E-02 | -0.2661887E-02 | 0.1283223E-02 |
| 78 | 0.014997 | -0.080622 | 2.262803 | 0.4897490E-02 | 0.2028572E-01 | 0.1740457E-03 | 0.4797834E+00 | -0.3541416E+00 | 0.3786485E-02 | -0.2501540E-02 | 0.1284946E-02 |
| 81 | 0.046431 | 2.251323 | -0.018482 | 0.4919900E-02 | 0.2044070E-01 | 0.1776017E-03 | 0.4797828E+00 | -0.2867163E+00 | 0.3815412E-02 | -0.2520649E-02 | 0.1294763E-02 |
| 86 | 2.309397 | 0.009222 | 0.005917 | 0.4480344E-02 | 0.1877705E-01 | 0.1652740E-03 | 0.4468599E+00 | -0.2413769E+00 | 0.3479121E-02 | -0.2263980E-02 | 0.1215141E-02 |
| 91 | 1.092426 | 1.063925 | 1.031612 | 0.4682265E-02 | 0.1850136E-01 | 0.1216790E-03 | 0.4880931E+00 | -0.9822353E-01 | 0.3459827E-02 | -0.2294313E-02 | 0.1165514E-02 |
| 114 | -0.127196 | -2.343316 | -0.149626 | 0.4180713E-02 | 0.1708027E-01 | 0.1164822E-03 | 0.4377260E+00 | -0.2612311E+00 | 0.3158232E-02 | -0.2046396E-02 | 0.1111836E-02 |
| 145 | 1.887978 | -1.954474 | 1.954429 | 0.1234392E-01 | 0.5584128E-01 | 0.1460864E-02 | 0.8136035E+00 | -0.8861453E+00 | 0.1119991E-01 | -0.8439495E-02 | 0.2760412E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 76 | 1 | 13 | 2.423923 | 2.424503 | 27 |
| 2 | 117 | 1 | 24 | 1.983710 | 1.984233 | 23 |
| 3 | 113 | 1 | 26 | 1.893208 | 1.893853 | 24 |
| 4 | 137 | 1 | 33 | 1.965476 | 1.966237 | 25 |
| 5 | 136 | 1 | 39 | 1.909082 | 1.909751 | 23 |
| 6 | 135 | 1 | 41 | 1.738982 | 1.739001 | 21 |
| 7 | 170 | 2 | 13 | 1.656904 | 1.656910 | 21 |
| 8 | 169 | 2 | 14 | 1.640440 | 1.640515 | 20 |
| 9 | 119 | 2 | 15 | 1.662702 | 1.662712 | 21 |
| 10 | 75 | 2 | 16 | 1.665630 | 1.665640 | 25 |
| 11 | 158 | 3 | 15 | 2.326281 | 2.326965 | 27 |
| 12 | 168 | 3 | 23 | 1.920631 | 1.920982 | 23 |
| 13 | 157 | 3 | 25 | 1.933573 | 1.934054 | 25 |
| 14 | 166 | 3 | 34 | 1.934188 | 1.934711 | 23 |
| 15 | 174 | 3 | 40 | 1.952082 | 1.952609 | 23 |
| 16 | 159 | 3 | 43 | 1.749170 | 1.749181 | 22 |
| 17 | 85 | 4 | 16 | 2.357413 | 2.358061 | 32 |
| 18 | 165 | 4 | 22 | 1.927478 | 1.927831 | 23 |
| 19 | 164 | 4 | 27 | 1.883448 | 1.883804 | 23 |
| 20 | 143 | 4 | 35 | 2.002496 | 2.003002 | 23 |
| 21 | 144 | 4 | 38 | 1.912395 | 1.912857 | 23 |
| 22 | 160 | 4 | 44 | 1.752328 | 1.752339 | 25 |
| 23 | 127 | 5 | 13 | 2.333021 | 2.333629 | 29 |
| 24 | 171 | 5 | 18 | 1.924685 | 1.925064 | 23 |
| 25 | 121 | 5 | 28 | 1.775077 | 1.775179 | 22 |
| 26 | 138 | 5 | 29 | 2.128028 | 2.128499 | 25 |
| 27 | 122 | 5 | 39 | 2.011822 | 2.012346 | 26 |
| 28 | 167 | 5 | 45 | 1.759809 | 1.759824 | 23 |
| 29 | 163 | 6 | 15 | 2.469239 | 2.469838 | 29 |
| 30 | 99 | 6 | 20 | 1.925874 | 1.926269 | 23 |
| 31 | 155 | 6 | 27 | 2.009520 | 2.009889 | 25 |
| 32 | 98 | 6 | 31 | 1.835343 | 1.835671 | 23 |
| 33 | 176 | 6 | 40 | 1.951418 | 1.951925 | 23 |
| 34 | 154 | 6 | 46 | 1.749382 | 1.749394 | 24 |
| 35 | 108 | 7 | 16 | 2.373045 | 2.373599 | 27 |
| 36 | 130 | 7 | 19 | 1.814650 | 1.814996 | 22 |
| 37 | 109 | 7 | 25 | 1.946001 | 1.946332 | 25 |
| 38 | 131 | 7 | 32 | 1.961816 | 1.962306 | 23 |
| 39 | 111 | 7 | 38 | 2.030866 | 2.031338 | 25 |
| 40 | 173 | 7 | 47 | 1.755732 | 1.755745 | 22 |
| 41 | 70 | 8 | 14 | 2.268170 | 2.269005 | 27 |
| 42 | 54 | 8 | 17 | 1.931879 | 1.932340 | 23 |
| 43 | 132 | 8 | 26 | 1.996862 | 1.997313 | 27 |
| 44 | 53 | 8 | 30 | 1.910007 | 1.910513 | 23 |
| 45 | 175 | 8 | 37 | 1.934454 | 1.935526 | 23 |
| 46 | 141 | 8 | 48 | 1.750047 | 1.750069 | 22 |
| 47 | 64 | 9 | 14 | 2.248933 | 2.249768 | 26 |
| 48 | 57 | 9 | 19 | 2.213251 | 2.213601 | 26 |
| 49 | 151 | 9 | 23 | 1.949767 | 1.950168 | 25 |
| 50 | 102 | 9 | 30 | 1.993205 | 1.993753 | 23 |
| 51 | 162 | 9 | 36 | 1.754201 | 1.754208 | 23 |
| 52 | 105 | 9 | 49 | 1.765377 | 1.765409 | 24 |
| 53 | 150 | 10 | 16 | 2.382723 | 2.383419 | 27 |
| 54 | 103 | 10 | 17 | 1.958412 | 1.958829 | 27 |
| 55 | 67 | 10 | 24 | 1.901944 | 1.902455 | 26 |
| 56 | 156 | 10 | 32 | 1.950338 | 1.950903 | 25 |
| 57 | 172 | 10 | 35 | 1.915192 | 1.915665 | 23 |
| 58 | 106 | 10 | 50 | 1.748725 | 1.748734 | 23 |
| 59 | 153 | 11 | 13 | 2.434278 | 2.434939 | 27 |
| 60 | 94 | 11 | 20 | 1.945754 | 1.946166 | 25 |
| 61 | 92 | 11 | 22 | 1.961907 | 1.962345 | 24 |
| 62 | 140 | 11 | 29 | 1.865642 | 1.866058 | 23 |
| 63 | 147 | 11 | 33 | 1.941417 | 1.941928 | 28 |
| 64 | 149 | 11 | 51 | 1.749667 | 1.749681 | 25 |
| 65 | 88 | 12 | 15 | 2.398340 | 2.399043 | 27 |
| 66 | 161 | 12 | 18 | 1.944025 | 1.944407 | 25 |
| 67 | 152 | 12 | 21 | 1.748520 | 1.748539 | 23 |
| 68 | 95 | 12 | 31 | 2.200116 | 2.200601 | 25 |
| 69 | 129 | 12 | 34 | 1.979256 | 1.979782 | 23 |
| 70 | 97 | 12 | 42 | 1.761531 | 1.761553 | 23 |
| 71 | 104 | 17 | 19 | 3.201943 | 3.216238 | 35 |
| 72 | 148 | 18 | 20 | 3.288014 | 3.291619 | 35 |
| 73 | 125 | 21 | 28 | 3.076794 | 3.092732 | 33 |
| 74 | 133 | 21 | 36 | 3.114282 | 3.116774 | 33 |
| 75 | 77 | 22 | 24 | 3.186734 | 3.193367 | 35 |
| 76 | 84 | 25 | 27 | 3.193637 | 3.197842 | 35 |
| 77 | 134 | 28 | 52 | 1.706809 | 1.708800 | 25 |
| 78 | 177 | 37 | 52 | 1.007181 | 1.007289 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 52703.51 |
| System | 1739.49 |
| Elapsed | 55476.30 |
Report data
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