GENERAL INFO
| Title: | /PMoW P01Mo02W09O39-1H-iso-32981760 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115116 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo2O39PW9 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
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 | -378.2811 | eV |
| Kinetic Energy | 402.8017 | eV |
| Coulomb (Steric+OrbInt) Energy | -45.1988 | eV |
| XC Energy | -392.7941 | eV |
| Solvation | -42.8126 | eV |
| Total Bonding Energy | -456.2849 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000067999 |
| Orthogonalized Fragments: | 0.00044308045568 |
| SCF: | 0.00031692770357 |
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 |
|---|---|---|---|
| -0.00711489 | -0.91502529 | 3.76123913 | 3.87094843 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.51979900 | 5.15593068 | -2.40897571 | 17.24115850 | 5.95270380 | 2.27864050 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.961559 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.321 | 41.537 | 222.651 | 313.510 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 127.330 | 129.107 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 212.634 | 218.596 | |
| G (kJ.mol-1 // kcal.mol-1) | -43873.2 // -10486 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.074706 | -2.594493 | 2.568157 |
| Mo | -0.061977 | 2.592185 | 2.515950 |
| P | -0.074077 | -0.050384 | -0.044702 |
| W | 0.102624 | 2.508017 | -2.507900 |
| W | 2.424676 | -2.611151 | -0.008684 |
| W | 2.608917 | 2.513896 | -0.130991 |
| W | -2.575701 | 2.463688 | 0.072002 |
| W | -2.582663 | -2.501600 | -0.105712 |
| W | -2.484255 | -0.241015 | -2.687272 |
| W | -2.504387 | 0.124324 | 2.608758 |
| W | 2.520926 | -0.138651 | 2.549608 |
| W | 2.478613 | -0.043796 | -2.658343 |
| O | 0.843080 | -0.956095 | 0.843926 |
| O | -1.021634 | -0.910894 | -0.914997 |
| O | 0.849749 | 0.837173 | -0.952093 |
| O | -0.905474 | 0.887492 | 0.903213 |
| O | -2.997550 | -1.138770 | 1.186246 |
| O | 2.991134 | -1.184515 | -1.173640 |
| O | -3.025962 | 1.148675 | -1.109073 |
| O | 3.002669 | 1.196317 | 1.215398 |
| O | 1.339649 | -1.174746 | -3.348170 |
| O | 1.127531 | 1.159623 | 3.016658 |
| O | -1.164764 | 1.161104 | -3.012203 |
| O | -1.182426 | -1.163201 | 3.082615 |
| O | -1.153524 | 3.018571 | -1.123629 |
| O | -1.213279 | -3.022861 | 1.247854 |
| O | 1.175828 | 3.047678 | 1.171279 |
| O | 1.162569 | -3.251877 | -1.077765 |
| O | 3.323040 | -1.474185 | 1.521898 |
| O | -3.420324 | -1.555107 | -1.536247 |
| O | 3.400756 | 1.513575 | -1.450355 |
| O | -3.400984 | 1.492714 | 1.556291 |
| O | 1.439513 | -1.468010 | 3.434227 |
| O | 1.525543 | 1.540654 | -3.369109 |
| O | -1.499025 | 1.507919 | 3.432600 |
| O | -1.762608 | -1.441399 | -3.739421 |
| O | -1.516806 | -3.594700 | -1.277102 |
| O | -1.508524 | 3.364910 | 1.524972 |
| O | 1.502072 | -3.396031 | 1.589864 |
| O | 1.480048 | 3.392141 | -1.444625 |
| O | -0.220869 | -3.770789 | 3.801761 |
| O | 3.859344 | -0.154491 | -3.732170 |
| O | -0.197911 | 3.738539 | -3.700119 |
| O | 0.230491 | 3.784384 | 3.739485 |
| O | 3.738828 | -3.753428 | -0.182687 |
| O | 3.793819 | 3.748742 | 0.191172 |
| O | -3.775735 | 3.702647 | -0.199157 |
| O | -3.849092 | -3.644621 | 0.234146 |
| O | -3.841299 | 0.313370 | -3.649049 |
| O | -3.730005 | -0.185425 | 3.805208 |
| O | 3.713938 | 0.168815 | 3.780072 |
| H | -0.530706 | -3.384221 | -1.263847 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,-1 | 74 |
| 3,+1 | 36 |
| 3,+3 | 12 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.074706 | -2.594493 | 2.568157 | 0.1240649E+06 |
| 2 | -0.061977 | 2.592185 | 2.515950 | 0.1240650E+06 |
| 3 | -0.074077 | -0.050384 | -0.044702 | 0.2439536E+04 |
| 4 | 0.102624 | 2.508017 | -2.507900 | 0.4361414E+07 |
| 5 | 2.424676 | -2.611151 | -0.008684 | 0.4361415E+07 |
| 6 | 2.608917 | 2.513896 | -0.130991 | 0.4361415E+07 |
| 7 | -2.575701 | 2.463688 | 0.072002 | 0.4361414E+07 |
| 8 | -2.582663 | -2.501600 | -0.105712 | 0.4361415E+07 |
| 9 | -2.484255 | -0.241015 | -2.687272 | 0.4361415E+07 |
| 10 | -2.504387 | 0.124324 | 2.608758 | 0.4361414E+07 |
| 11 | 2.520926 | -0.138651 | 2.549608 | 0.4361415E+07 |
| 12 | 2.478613 | -0.043796 | -2.658343 | 0.4361415E+07 |
| 13 | 0.843080 | -0.956095 | 0.843926 | 0.3187895E+03 |
| 14 | -1.021634 | -0.910894 | -0.914997 | 0.3187796E+03 |
| 15 | 0.849749 | 0.837173 | -0.952093 | 0.3187868E+03 |
| 16 | -0.905474 | 0.887492 | 0.903213 | 0.3187797E+03 |
| 17 | -2.997550 | -1.138770 | 1.186246 | 0.3188741E+03 |
| 18 | 2.991134 | -1.184515 | -1.173640 | 0.3188135E+03 |
| 19 | -3.025962 | 1.148675 | -1.109073 | 0.3190013E+03 |
| 20 | 3.002669 | 1.196317 | 1.215398 | 0.3188499E+03 |
| 21 | 1.339649 | -1.174746 | -3.348170 | 0.3193401E+03 |
| 22 | 1.127531 | 1.159623 | 3.016658 | 0.3189455E+03 |
| 23 | -1.164764 | 1.161104 | -3.012203 | 0.3188266E+03 |
| 24 | -1.182426 | -1.163201 | 3.082615 | 0.3189343E+03 |
| 25 | -1.153524 | 3.018571 | -1.123629 | 0.3188606E+03 |
| 26 | -1.213279 | -3.022861 | 1.247854 | 0.3189602E+03 |
| 27 | 1.175828 | 3.047678 | 1.171279 | 0.3189740E+03 |
| 28 | 1.162569 | -3.251877 | -1.077765 | 0.3192106E+03 |
| 29 | 3.323040 | -1.474185 | 1.521898 | 0.3189974E+03 |
| 30 | -3.420324 | -1.555107 | -1.536247 | 0.3189150E+03 |
| 31 | 3.400756 | 1.513575 | -1.450355 | 0.3190349E+03 |
| 32 | -3.400984 | 1.492714 | 1.556291 | 0.3189385E+03 |
| 33 | 1.439513 | -1.468010 | 3.434227 | 0.3189921E+03 |
| 34 | 1.525543 | 1.540654 | -3.369109 | 0.3189180E+03 |
| 35 | -1.499025 | 1.507919 | 3.432600 | 0.3190023E+03 |
| 36 | -1.762608 | -1.441399 | -3.739421 | 0.3192943E+03 |
| 37 | -1.516806 | -3.594700 | -1.277102 | 0.3187257E+03 |
| 38 | -1.508524 | 3.364910 | 1.524972 | 0.3190282E+03 |
| 39 | 1.502072 | -3.396031 | 1.589864 | 0.3190149E+03 |
| 40 | 1.480048 | 3.392141 | -1.444625 | 0.3189271E+03 |
| 41 | -0.220869 | -3.770789 | 3.801761 | 0.3194453E+03 |
| 42 | 3.859344 | -0.154491 | -3.732170 | 0.3192519E+03 |
| 43 | -0.197911 | 3.738539 | -3.700119 | 0.3193123E+03 |
| 44 | 0.230491 | 3.784384 | 3.739485 | 0.3194282E+03 |
| 45 | 3.738828 | -3.753428 | -0.182687 | 0.3192655E+03 |
| 46 | 3.793819 | 3.748742 | 0.191172 | 0.3192980E+03 |
| 47 | -3.775735 | 3.702647 | -0.199157 | 0.3192818E+03 |
| 48 | -3.849092 | -3.644621 | 0.234146 | 0.3193132E+03 |
| 49 | -3.841299 | 0.313370 | -3.649049 | 0.3192536E+03 |
| 50 | -3.730005 | -0.185425 | 3.805208 | 0.3193064E+03 |
| 51 | 3.713938 | 0.168815 | 3.780072 | 0.3193004E+03 |
| 52 | -0.530706 | -3.384221 | -1.263847 | 0.4263520E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | 1.601758 | -1.747791 | 0.407575 | 0.4197183E-01 | 0.1632654E+00 | 0.6537148E-01 | 0.2139516E+01 | 0.1337583E-01 | 0.4176544E-01 | -0.4271453E-01 | -0.9490879E-03 |
| 57 | -2.756205 | 0.488322 | -1.851408 | 0.7887661E-01 | 0.3327771E+00 | 0.3112484E+00 | 0.3004048E+01 | 0.6205694E-02 | 0.9711611E-01 | -0.1110379E+00 | -0.1392183E-01 |
| 60 | -1.674028 | 0.493973 | 1.719413 | 0.4058422E-01 | 0.1583820E+00 | 0.5959084E-01 | 0.2085303E+01 | 0.1304234E-01 | 0.4015845E-01 | -0.4072138E-01 | -0.5629372E-03 |
| 61 | -1.780700 | 0.503224 | -2.843010 | 0.1347284E+00 | 0.5625238E+00 | 0.1014083E+01 | 0.4337482E+01 | 0.1432011E-01 | 0.1954180E+00 | -0.2502050E+00 | -0.5478704E-01 |
| 63 | -1.957892 | 0.863383 | 3.031139 | 0.1599691E+00 | 0.6308695E+00 | 0.1380864E+01 | 0.5149128E+01 | 0.5164672E-01 | 0.2404961E+00 | -0.3232748E+00 | -0.8277871E-01 |
| 68 | -1.719204 | -0.557052 | -1.760856 | 0.4622727E-01 | 0.1837390E+00 | 0.8535764E-01 | 0.2233104E+01 | 0.1157463E-01 | 0.4771935E-01 | -0.4950394E-01 | -0.1784594E-02 |
| 71 | -1.795728 | -0.564850 | 2.842722 | 0.1530099E+00 | 0.6420641E+00 | 0.1329756E+01 | 0.4697869E+01 | 0.2202040E-01 | 0.2326912E+00 | -0.3048664E+00 | -0.7217519E-01 |
| 77 | -0.476416 | 1.709189 | 1.679592 | 0.3528048E-01 | 0.1448747E+00 | 0.4684390E-01 | 0.1805143E+01 | 0.3909541E-01 | 0.3504242E-01 | -0.3386617E-01 | 0.1176245E-02 |
| 78 | -0.816579 | 2.009375 | 2.978093 | 0.1111290E+00 | 0.4382582E+00 | 0.6143552E+00 | 0.4038891E+01 | 0.2530984E-01 | 0.1467963E+00 | -0.1840280E+00 | -0.3723170E-01 |
| 79 | -0.566941 | 2.761799 | -1.767078 | 0.1410217E+00 | 0.5894378E+00 | 0.1107502E+01 | 0.4466682E+01 | 0.8397521E-02 | 0.2079409E+00 | -0.2685224E+00 | -0.6058149E-01 |
| 82 | -0.828543 | 2.980132 | 1.981302 | 0.1442126E+00 | 0.5644869E+00 | 0.1080253E+01 | 0.4841327E+01 | 0.5257466E-01 | 0.2079505E+00 | -0.2747794E+00 | -0.6682883E-01 |
| 83 | 0.297249 | 0.309679 | -0.412190 | 0.1972911E+00 | 0.6628152E+00 | 0.2076319E+01 | 0.6951306E+01 | 0.1257261E-02 | 0.3024455E+00 | -0.4391872E+00 | -0.1367417E+00 |
| 87 | 0.296324 | -0.417449 | 0.314304 | 0.1992075E+00 | 0.6801071E+00 | 0.2152943E+01 | 0.6884601E+01 | 0.9023905E-02 | 0.3084456E+00 | -0.4468644E+00 | -0.1384188E+00 |
| 89 | 2.881515 | -2.001959 | 0.797272 | 0.9470371E-01 | 0.3808670E+00 | 0.4416843E+00 | 0.3560012E+01 | 0.8704184E-03 | 0.1199733E+00 | -0.1447298E+00 | -0.2475654E-01 |
| 90 | 0.829719 | -2.998349 | 2.037658 | 0.1465545E+00 | 0.5824885E+00 | 0.1131149E+01 | 0.4819378E+01 | 0.7327576E-01 | 0.2140494E+00 | -0.2824767E+00 | -0.6842730E-01 |
| 93 | 2.710032 | -1.848988 | -0.631415 | 0.1445919E+00 | 0.5977257E+00 | 0.1164511E+01 | 0.4592171E+01 | 0.7731760E-02 | 0.2139900E+00 | -0.2785487E+00 | -0.6455862E-01 |
| 95 | 1.929766 | -3.006986 | 0.840131 | 0.1220340E+00 | 0.4754333E+00 | 0.7631284E+00 | 0.4351692E+01 | 0.1871154E-01 | 0.1654447E+00 | -0.2120310E+00 | -0.4658636E-01 |
| 96 | 0.449010 | -1.745510 | 1.675618 | 0.3496751E-01 | 0.1428656E+00 | 0.4555137E-01 | 0.1803545E+01 | 0.1555060E-01 | 0.3454694E-01 | -0.3337750E-01 | 0.1169447E-02 |
| 101 | 2.735803 | -0.650884 | -1.865583 | 0.1394798E+00 | 0.5732842E+00 | 0.1074121E+01 | 0.4509156E+01 | 0.7729740E-02 | 0.2032569E+00 | -0.2631927E+00 | -0.5993582E-01 |
| 102 | 2.934340 | -0.853429 | 1.989540 | 0.1738720E+00 | 0.6832494E+00 | 0.1647363E+01 | 0.5462817E+01 | 0.4785418E-01 | 0.2693943E+00 | -0.3679763E+00 | -0.9858199E-01 |
| 104 | 3.224748 | -0.103659 | -3.239245 | 0.2344807E+00 | 0.8508414E+00 | 0.2933943E+01 | 0.7221204E+01 | 0.1723819E-01 | 0.3978110E+00 | -0.5829117E+00 | -0.1851007E+00 |
| 106 | 3.166178 | 0.027099 | 3.215073 | 0.2415924E+00 | 0.8711575E+00 | 0.3112769E+01 | 0.7412906E+01 | 0.4848920E-02 | 0.4142683E+00 | -0.6107472E+00 | -0.1964789E+00 |
| 107 | -3.009861 | -1.987402 | -0.870987 | 0.1551980E+00 | 0.6136194E+00 | 0.1299333E+01 | 0.5033358E+01 | 0.6575250E-01 | 0.2309602E+00 | -0.3085155E+00 | -0.7755531E-01 |
| 108 | -2.785340 | -1.773531 | 0.585102 | 0.1460443E+00 | 0.6132690E+00 | 0.1200975E+01 | 0.4550963E+01 | 0.1612870E-01 | 0.2185017E+00 | -0.2836861E+00 | -0.6518443E-01 |
| 109 | -2.963810 | -0.933722 | -2.063748 | 0.1292437E+00 | 0.5007360E+00 | 0.8643644E+00 | 0.4546601E+01 | 0.2483894E-01 | 0.1783163E+00 | -0.2314485E+00 | -0.5313228E-01 |
| 110 | -1.991016 | -3.066916 | -0.718449 | 0.1524842E+00 | 0.5739808E+00 | 0.1212108E+01 | 0.5225052E+01 | 0.1143311E+00 | 0.2206251E+00 | -0.2977550E+00 | -0.7712992E-01 |
| 113 | -1.814439 | 2.744183 | -0.563063 | 0.1405904E+00 | 0.5835067E+00 | 0.1100589E+01 | 0.4489106E+01 | 0.1078178E-01 | 0.2063938E+00 | -0.2669108E+00 | -0.6051708E-01 |
| 114 | -1.999301 | 2.923695 | 0.840213 | 0.1192943E+00 | 0.4772162E+00 | 0.7352696E+00 | 0.4174431E+01 | 0.1582923E-01 | 0.1625405E+00 | -0.2057769E+00 | -0.4323641E-01 |
| 116 | -0.573380 | 1.785975 | -2.760366 | 0.1475160E+00 | 0.6289341E+00 | 0.1245156E+01 | 0.4512391E+01 | 0.1883613E-01 | 0.2230722E+00 | -0.2889109E+00 | -0.6583867E-01 |
| 117 | 0.029056 | -3.345145 | -1.193538 | 0.4260798E-01 | 0.1200800E+00 | 0.7985653E-01 | 0.2982822E+01 | 0.8053061E-02 | 0.3493739E-01 | -0.3985477E-01 | -0.4917385E-02 |
| 121 | 1.996446 | 2.964278 | -0.827627 | 0.1427514E+00 | 0.5636659E+00 | 0.1081621E+01 | 0.4766783E+01 | 0.2703302E-01 | 0.2058974E+00 | -0.2708783E+00 | -0.6498089E-01 |
| 123 | 1.346097 | -2.139533 | -2.141688 | 0.6763331E-02 | 0.2771645E-01 | 0.1238755E-02 | 0.6013721E+00 | 0.9702905E+00 | 0.5313904E-02 | -0.3698696E-02 | 0.1615208E-02 |
| 125 | 2.760744 | 0.571433 | 1.836400 | 0.1366196E+00 | 0.5786355E+00 | 0.1053217E+01 | 0.4315816E+01 | 0.1194175E-01 | 0.2004928E+00 | -0.2563267E+00 | -0.5583390E-01 |
| 127 | -3.267159 | -3.119445 | 0.076945 | 0.2422848E+00 | 0.8982225E+00 | 0.3198744E+01 | 0.7223916E+01 | 0.1169583E-02 | 0.4200656E+00 | -0.6155756E+00 | -0.1955100E+00 |
| 128 | -1.851881 | -2.760801 | 0.610506 | 0.1222663E+00 | 0.5066622E+00 | 0.8097179E+00 | 0.4096433E+01 | 0.2159815E-01 | 0.1709232E+00 | -0.2151808E+00 | -0.4425765E-01 |
| 129 | -1.763991 | -1.667669 | -0.493892 | 0.4944784E-01 | 0.1967929E+00 | 0.9848999E-01 | 0.2332648E+01 | 0.1226969E-01 | 0.5192585E-01 | -0.5465346E-01 | -0.2727616E-02 |
| 132 | -0.609682 | -2.799704 | 1.866226 | 0.1479565E+00 | 0.6205810E+00 | 0.1216051E+01 | 0.4595910E+01 | 0.3870573E-01 | 0.2222691E+00 | -0.2893930E+00 | -0.6712385E-01 |
| 133 | -0.585252 | -1.834459 | 2.822401 | 0.1216865E+00 | 0.5060388E+00 | 0.7915174E+00 | 0.4069114E+01 | 0.3607379E-02 | 0.1701369E+00 | -0.2137640E+00 | -0.4362717E-01 |
| 134 | -0.082676 | -3.223003 | 3.227450 | 0.2317968E+00 | 0.8266743E+00 | 0.2821899E+01 | 0.7291069E+01 | 0.1436618E-02 | 0.3889182E+00 | -0.5711678E+00 | -0.1822496E+00 |
| 135 | 0.462388 | 1.637051 | -1.694340 | 0.4622132E-01 | 0.1837589E+00 | 0.8337065E-01 | 0.2232383E+01 | 0.1222614E-01 | 0.4771899E-01 | -0.4949826E-01 | -0.1779271E-02 |
| 136 | 0.565515 | 1.829783 | 2.762668 | 0.1363378E+00 | 0.5666895E+00 | 0.1011473E+01 | 0.4391659E+01 | 0.1441411E-01 | 0.1981444E+00 | -0.2546164E+00 | -0.5647200E-01 |
| 137 | 0.594893 | 2.814622 | 1.800215 | 0.1521049E+00 | 0.6333573E+00 | 0.1286489E+01 | 0.4715593E+01 | 0.2903705E-01 | 0.2300035E+00 | -0.3016677E+00 | -0.7166419E-01 |
| 138 | 0.860312 | 1.980127 | -2.949043 | 0.1490806E+00 | 0.5977061E+00 | 0.1198459E+01 | 0.4832374E+01 | 0.5636818E-01 | 0.2199652E+00 | -0.2905038E+00 | -0.7053862E-01 |
| 139 | 1.737790 | -2.953520 | -0.579408 | 0.2200488E+00 | 0.8636943E+00 | 0.2719698E+01 | 0.6399090E+01 | 0.2544467E-01 | 0.3742348E+00 | -0.5325460E+00 | -0.1583112E+00 |
| 141 | 1.844936 | 2.780926 | 0.558758 | 0.1178645E+00 | 0.4956827E+00 | 0.7549657E+00 | 0.3938955E+01 | 0.1629383E-01 | 0.1639668E+00 | -0.2040129E+00 | -0.4004611E-01 |
| 142 | 3.019282 | 1.968680 | -0.839611 | 0.1880880E+00 | 0.7377389E+00 | 0.1949733E+01 | 0.5767383E+01 | 0.4810059E-01 | 0.3002408E+00 | -0.4160468E+00 | -0.1158060E+00 |
| 143 | 3.250022 | 3.181764 | 0.042684 | 0.2415035E+00 | 0.8674142E+00 | 0.3099404E+01 | 0.7440334E+01 | 0.4686054E-02 | 0.4134795E+00 | -0.6101055E+00 | -0.1966260E+00 |
| 144 | -0.207872 | -1.287061 | -3.511378 | 0.5562041E-02 | 0.2204947E-01 | 0.9131498E-03 | 0.5456808E+00 | 0.1239513E+00 | 0.4176243E-02 | -0.2840120E-02 | 0.1336123E-02 |
| 145 | -2.750037 | -0.545622 | 1.849162 | 0.1317738E+00 | 0.5501896E+00 | 0.9582265E+00 | 0.4273819E+01 | 0.1167875E-01 | 0.1896737E+00 | -0.2418000E+00 | -0.5212632E-01 |
| 146 | -3.167123 | -0.042625 | 3.255540 | 0.2418829E+00 | 0.8806907E+00 | 0.3143674E+01 | 0.7347366E+01 | 0.1163731E-02 | 0.4163967E+00 | -0.6126206E+00 | -0.1962240E+00 |
| 147 | -2.964556 | 0.850231 | 2.036075 | 0.1416774E+00 | 0.5655407E+00 | 0.1071366E+01 | 0.4691556E+01 | 0.3780313E-01 | 0.2048095E+00 | -0.2682338E+00 | -0.6342434E-01 |
| 148 | -0.409910 | 0.328620 | 0.338336 | 0.1965790E+00 | 0.6599712E+00 | 0.2049802E+01 | 0.6939318E+01 | 0.3466048E-02 | 0.3008181E+00 | -0.4366434E+00 | -0.1358253E+00 |
| 149 | 0.793650 | -1.987926 | 3.004159 | 0.1254874E+00 | 0.4945080E+00 | 0.8010569E+00 | 0.4383019E+01 | 0.3681267E-01 | 0.1727279E+00 | -0.2218288E+00 | -0.4910092E-01 |
| 151 | 0.835548 | 2.959232 | -1.931949 | 0.1392121E+00 | 0.5529254E+00 | 0.1026509E+01 | 0.4660240E+01 | 0.3482462E-01 | 0.1995194E+00 | -0.2608075E+00 | -0.6128808E-01 |
| 154 | 1.633030 | 0.388920 | -1.773222 | 0.3531263E-01 | 0.1340352E+00 | 0.4198428E-01 | 0.1954089E+01 | 0.4514601E-01 | 0.3325240E-01 | -0.3299599E-01 | 0.2564048E-03 |
| 155 | 1.775752 | 0.551746 | 2.780222 | 0.1331143E+00 | 0.5561425E+00 | 0.9759642E+00 | 0.4299997E+01 | 0.1430134E-01 | 0.1923326E+00 | -0.2456295E+00 | -0.5329693E-01 |
| 156 | 1.965994 | 0.797911 | -3.015627 | 0.1296357E+00 | 0.5039996E+00 | 0.8688454E+00 | 0.4540016E+01 | 0.2134413E-01 | 0.1793402E+00 | -0.2326805E+00 | -0.5334029E-01 |
| 157 | 1.696172 | 1.646456 | -0.537296 | 0.3192460E-01 | 0.1212082E+00 | 0.3203354E-01 | 0.1826517E+01 | 0.3322152E-01 | 0.2942589E-01 | -0.2854975E-01 | 0.8761467E-03 |
| 158 | -3.224355 | 3.133081 | -0.074072 | 0.2384781E+00 | 0.8718914E+00 | 0.3054472E+01 | 0.7248223E+01 | 0.7441276E-02 | 0.4086345E+00 | -0.5992962E+00 | -0.1906617E+00 |
| 159 | -1.706528 | 1.642772 | 0.478164 | 0.4232760E-01 | 0.1654122E+00 | 0.6608414E-01 | 0.2141666E+01 | 0.1523622E-01 | 0.4232943E-01 | -0.4330582E-01 | -0.9763893E-03 |
| 160 | 3.134591 | -3.228765 | -0.102291 | 0.2360591E+00 | 0.8648643E+00 | 0.2997308E+01 | 0.7184002E+01 | 0.1385513E-01 | 0.4030268E+00 | -0.5898376E+00 | -0.1868108E+00 |
| 162 | -0.749477 | -3.428749 | -1.265509 | 0.3066665E+00 | -0.1571339E+01 | 0.5281214E+01 | -0.6115810E+01 | 0.2257872E-02 | 0.1385272E+00 | -0.6698892E+00 | -0.5313619E+00 |
| 163 | -0.462860 | -0.396253 | -0.395972 | 0.2064795E+00 | 0.7588427E+00 | 0.2469573E+01 | 0.6550225E+01 | 0.3612722E-01 | 0.3335817E+00 | -0.4774527E+00 | -0.1438710E+00 |
| 164 | 1.933887 | -0.845471 | 3.003685 | 0.1476830E+00 | 0.5859388E+00 | 0.1170673E+01 | 0.4852645E+01 | 0.3682304E-01 | 0.2161295E+00 | -0.2857743E+00 | -0.6964481E-01 |
| 165 | 1.650542 | -0.540000 | 1.663583 | 0.3459692E-01 | 0.1327796E+00 | 0.3950443E-01 | 0.1906385E+01 | 0.6043586E-01 | 0.3267699E-01 | -0.3215906E-01 | 0.5179220E-03 |
| 166 | 1.862006 | -0.654164 | -3.030700 | 0.2378540E+00 | 0.9088603E+00 | 0.3148661E+01 | 0.6923094E+01 | 0.1489374E-01 | 0.4136486E+00 | -0.6000821E+00 | -0.1864335E+00 |
| 167 | 2.947433 | 0.774368 | -2.012826 | 0.7991095E-01 | 0.3239741E+00 | 0.3044622E+00 | 0.3153407E+01 | 0.6092187E-02 | 0.9656328E-01 | -0.1121330E+00 | -0.1556975E-01 |
| 168 | 2.801386 | 1.809324 | 0.586847 | 0.1451896E+00 | 0.6097985E+00 | 0.1191776E+01 | 0.4532308E+01 | 0.1399175E-01 | 0.2167912E+00 | -0.2811328E+00 | -0.6434157E-01 |
| 169 | -3.217941 | 0.058338 | -3.206201 | 0.2340720E+00 | 0.8605966E+00 | 0.2953740E+01 | 0.7118623E+01 | 0.2205357E-01 | 0.3986937E+00 | -0.5822383E+00 | -0.1835446E+00 |
| 170 | -2.093373 | -0.889725 | -3.253825 | 0.2342914E+00 | 0.9040714E+00 | 0.3061132E+01 | 0.6786893E+01 | 0.1621912E-01 | 0.4063384E+00 | -0.5866590E+00 | -0.1803206E+00 |
| 171 | -0.059102 | 3.173193 | -3.152362 | 0.2424914E+00 | 0.8901305E+00 | 0.3178343E+01 | 0.7299951E+01 | 0.1056033E-02 | 0.4191013E+00 | -0.6156699E+00 | -0.1965687E+00 |
| 172 | 0.093511 | 3.229051 | 3.169978 | 0.2299742E+00 | 0.8207961E+00 | 0.2774705E+01 | 0.7247304E+01 | 0.2169564E-02 | 0.3846560E+00 | -0.5641129E+00 | -0.1794570E+00 |
| 173 | -2.995671 | 1.939204 | 0.862310 | 0.1379440E+00 | 0.5433989E+00 | 0.1003210E+01 | 0.4670169E+01 | 0.2901087E-01 | 0.1963067E+00 | -0.2567636E+00 | -0.6045695E-01 |
| 174 | -2.802990 | 1.753000 | -0.562188 | 0.1903495E+00 | 0.7801535E+00 | 0.2074524E+01 | 0.5563559E+01 | 0.1892412E-01 | 0.3108768E+00 | -0.4267153E+00 | -0.1158385E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.723262 | 0.526643 | -0.512235 | 0.9724223E-02 | 0.4092618E-01 | 0.1372512E-02 | 0.7459393E+00 | -0.1476931E+01 | 0.8093049E-02 | -0.5954552E-02 | 0.2138496E-02 |
| 55 | -2.187408 | -1.121612 | -1.327449 | 0.2811722E-01 | 0.1154587E+00 | 0.1839071E-01 | 0.1551697E+01 | -0.4388218E+01 | 0.2670800E-01 | -0.2455131E-01 | 0.2156687E-02 |
| 56 | -0.555484 | -0.580520 | 1.703816 | 0.8014718E-02 | 0.3301209E-01 | 0.8511967E-03 | 0.6700191E+00 | -0.1420787E+01 | 0.6423629E-02 | -0.4594235E-02 | 0.1829394E-02 |
| 59 | -1.708935 | -0.511652 | 0.566613 | 0.9680240E-02 | 0.4109073E-01 | 0.1366454E-02 | 0.7373600E+00 | -0.1461826E+01 | 0.8110899E-02 | -0.5949116E-02 | 0.2161783E-02 |
| 62 | -2.900632 | -0.229496 | -0.216241 | 0.5485348E-02 | 0.2269599E-01 | 0.4893440E-03 | 0.5180093E+00 | -0.1696666E+01 | 0.4272530E-02 | -0.2871061E-02 | 0.1401469E-02 |
| 64 | -1.084660 | 2.099795 | 1.290915 | 0.2457839E-01 | 0.9883435E-01 | 0.1376888E-01 | 0.1448642E+01 | -0.5831095E+01 | 0.2243804E-01 | -0.2016749E-01 | 0.2270548E-02 |
| 65 | 0.530611 | 0.477601 | 1.677570 | 0.8046156E-02 | 0.3337685E-01 | 0.8672916E-03 | 0.6670349E+00 | -0.1418643E+01 | 0.6490455E-02 | -0.4636698E-02 | 0.1853757E-02 |
| 66 | -2.127694 | 1.162402 | 1.218538 | 0.2510749E-01 | 0.9850832E-01 | 0.1358283E-01 | 0.1505956E+01 | -0.4946140E+01 | 0.2259927E-01 | -0.2057146E-01 | 0.2027809E-02 |
| 67 | -0.251027 | -0.989746 | -2.589870 | 0.3081816E-02 | 0.1220312E-01 | 0.1113608E-03 | 0.3685419E+00 | -0.1330893E+01 | 0.2221243E-02 | -0.1391706E-02 | 0.8295365E-03 |
| 70 | -0.212931 | -0.400016 | -3.178213 | 0.3309868E-02 | 0.1317228E-01 | 0.1559384E-03 | 0.3845650E+00 | -0.1595858E+01 | 0.2406447E-02 | -0.1519824E-02 | 0.8866237E-03 |
| 74 | -0.610596 | 0.489348 | -1.695842 | 0.9162637E-02 | 0.3918719E-01 | 0.1217825E-02 | 0.7055100E+00 | -0.1438721E+01 | 0.7683155E-02 | -0.5569512E-02 | 0.2113643E-02 |
| 75 | -0.558263 | 1.653012 | -0.544284 | 0.8948907E-02 | 0.3721448E-01 | 0.1078218E-02 | 0.7142516E+00 | -0.1418107E+01 | 0.7309934E-02 | -0.5316248E-02 | 0.1993686E-02 |
| 80 | 0.551919 | 1.690316 | 0.494659 | 0.7425126E-02 | 0.3040320E-01 | 0.7203502E-03 | 0.6405213E+00 | -0.1419190E+01 | 0.5878612E-02 | -0.4156425E-02 | 0.1722188E-02 |
| 81 | -0.121693 | 2.953138 | 0.157325 | 0.5307645E-02 | 0.2201466E-01 | 0.5694346E-03 | 0.5055191E+00 | -0.3516705E+01 | 0.4132811E-02 | -0.2761958E-02 | 0.1370854E-02 |
| 84 | 0.069261 | -0.100548 | 2.981918 | 0.5277014E-02 | 0.2166214E-01 | 0.5689049E-03 | 0.5088138E+00 | -0.4429314E+01 | 0.4069606E-02 | -0.2723678E-02 | 0.1345928E-02 |
| 85 | 1.662404 | 0.527167 | 0.527154 | 0.7323161E-02 | 0.2979448E-01 | 0.6977454E-03 | 0.6387167E+00 | -0.1428431E+01 | 0.5758673E-02 | -0.4068726E-02 | 0.1689947E-02 |
| 91 | 2.924650 | 0.009637 | 0.012530 | 0.4513674E-02 | 0.1834894E-01 | 0.4078020E-03 | 0.4629697E+00 | -0.5313633E+01 | 0.3412115E-02 | -0.2236995E-02 | 0.1175120E-02 |
| 92 | 0.280999 | -1.916199 | -0.715385 | 0.6000166E-02 | 0.2453147E-01 | 0.6535030E-03 | 0.5565384E+00 | -0.2209034E+01 | 0.4657440E-02 | -0.3182014E-02 | 0.1475426E-02 |
| 94 | 1.978695 | -2.025630 | 2.061981 | 0.1244654E-01 | 0.5856061E-01 | 0.2148740E-02 | 0.7866020E+00 | -0.1211001E+01 | 0.1167943E-01 | -0.8718709E-02 | 0.2960722E-02 |
| 97 | 1.060457 | -2.151554 | 1.274079 | 0.2421156E-01 | 0.9702910E-01 | 0.1335174E-01 | 0.1439071E+01 | -0.6309290E+01 | 0.2198951E-01 | -0.1972174E-01 | 0.2267766E-02 |
| 98 | 0.059788 | -3.053209 | 0.173133 | 0.5070942E-02 | 0.2073331E-01 | 0.4819802E-03 | 0.4974609E+00 | -0.2593433E+01 | 0.3885302E-02 | -0.2587277E-02 | 0.1298025E-02 |
| 99 | 1.529112 | -2.017254 | -2.016017 | 0.6656600E-02 | 0.2922387E-01 | 0.9473169E-03 | 0.5554302E+00 | -0.2335301E+01 | 0.5546972E-02 | -0.3787975E-02 | 0.1758997E-02 |
| 103 | 1.070015 | -1.266556 | 2.107072 | 0.2196630E-01 | 0.8506434E-01 | 0.9941674E-02 | 0.1395705E+01 | -0.4531464E+01 | 0.1912426E-01 | -0.1698243E-01 | 0.2141830E-02 |
| 111 | -2.012701 | 2.013973 | 2.051002 | 0.1252523E-01 | 0.5892598E-01 | 0.2111515E-02 | 0.7899792E+00 | -0.1182497E+01 | 0.1176059E-01 | -0.8789690E-02 | 0.2970903E-02 |
| 112 | -1.762753 | 1.729309 | -1.740345 | 0.1173324E-01 | 0.5732609E-01 | 0.2235413E-02 | 0.7282670E+00 | -0.1283025E+01 | 0.1129388E-01 | -0.8256233E-02 | 0.3037645E-02 |
| 115 | -1.027003 | 1.346506 | 2.130224 | 0.2283488E-01 | 0.8839263E-01 | 0.9807372E-02 | 0.1432831E+01 | -0.2839330E+01 | 0.2000926E-01 | -0.1792036E-01 | 0.2088897E-02 |
| 118 | 2.105488 | 0.974857 | -1.382007 | 0.2124881E-01 | 0.8011535E-01 | 0.8022888E-02 | 0.1402131E+01 | -0.2783091E+01 | 0.1803307E-01 | -0.1603729E-01 | 0.1995771E-02 |
| 119 | 1.636029 | -0.575282 | -0.582919 | 0.8628071E-02 | 0.3656085E-01 | 0.1038652E-02 | 0.6841002E+00 | -0.1416551E+01 | 0.7135613E-02 | -0.5131012E-02 | 0.2004601E-02 |
| 120 | 1.740697 | 1.785107 | 1.780404 | 0.1238548E-01 | 0.6196497E-01 | 0.2560630E-02 | 0.7373178E+00 | -0.1250694E+01 | 0.1223116E-01 | -0.8971071E-02 | 0.3260086E-02 |
| 122 | 0.594749 | -1.529726 | -1.666533 | 0.2807174E-02 | 0.1099924E-01 | 0.6721977E-04 | 0.3499716E+00 | -0.1074028E+01 | 0.1993599E-02 | -0.1237388E-02 | 0.7562106E-03 |
| 124 | 2.063790 | -1.325038 | 1.044625 | 0.2440288E-01 | 0.9678769E-01 | 0.1288332E-01 | 0.1461711E+01 | -0.4410132E+01 | 0.2202610E-01 | -0.1985528E-01 | 0.2170824E-02 |
| 130 | -0.635305 | -1.705438 | 0.536474 | 0.8541401E-02 | 0.3517788E-01 | 0.9859869E-03 | 0.6991312E+00 | -0.1443951E+01 | 0.6887727E-02 | -0.4980986E-02 | 0.1906742E-02 |
| 131 | -1.770218 | -1.750441 | 1.819210 | 0.1239573E-01 | 0.6212287E-01 | 0.2571640E-02 | 0.7364590E+00 | -0.1247057E+01 | 0.1226010E-01 | -0.8989486E-02 | 0.3270616E-02 |
| 140 | 2.035792 | 2.005830 | -1.997793 | 0.1233391E-01 | 0.5757217E-01 | 0.2083543E-02 | 0.7880765E+00 | -0.1213026E+01 | 0.1148583E-01 | -0.8578620E-02 | 0.2907211E-02 |
| 150 | 1.308729 | 2.064808 | -1.040626 | 0.2335367E-01 | 0.8844403E-01 | 0.1024138E-01 | 0.1486631E+01 | -0.3282138E+01 | 0.2021916E-01 | -0.1832731E-01 | 0.1891851E-02 |
| 153 | 1.337129 | 0.962444 | -2.140604 | 0.2524276E-01 | 0.9746998E-01 | 0.1245606E-01 | 0.1535690E+01 | -0.3226778E+01 | 0.2248182E-01 | -0.2059614E-01 | 0.1885678E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -2.372566 | 0.015612 | 0.043152 | 0.4992716E-02 | 0.2100525E-01 | 0.2180715E-03 | 0.4784614E+00 | -0.3795275E+00 | 0.3919633E-02 | -0.2587954E-02 | 0.1331679E-02 |
| 69 | -1.102771 | -1.124597 | 1.173079 | 0.4999895E-02 | 0.2059359E-01 | 0.1538187E-03 | 0.4891957E+00 | -0.1669640E+00 | 0.3852027E-02 | -0.2555657E-02 | 0.1296370E-02 |
| 72 | -1.144207 | 1.092479 | -1.134963 | 0.5180997E-02 | 0.2144914E-01 | 0.1643870E-03 | 0.4983778E+00 | -0.2110505E+00 | 0.4020265E-02 | -0.2678244E-02 | 0.1342021E-02 |
| 73 | -0.162714 | -0.482613 | -2.589424 | 0.2895115E-02 | 0.1157710E-01 | 0.7834109E-04 | 0.3500445E+00 | -0.7265220E+00 | 0.2098370E-02 | -0.1302466E-02 | 0.7959040E-03 |
| 76 | 0.041824 | 2.295887 | 0.009835 | 0.4342949E-02 | 0.1805984E-01 | 0.1432523E-03 | 0.4411033E+00 | -0.3143484E+00 | 0.3341901E-02 | -0.2168842E-02 | 0.1173060E-02 |
| 86 | 1.085899 | 1.093815 | 1.059126 | 0.4398668E-02 | 0.1794826E-01 | 0.1186166E-03 | 0.4533769E+00 | -0.1149988E+00 | 0.3330433E-02 | -0.2173799E-02 | 0.1156633E-02 |
| 88 | 0.009697 | -0.056464 | 2.315445 | 0.4312040E-02 | 0.1779268E-01 | 0.1388282E-03 | 0.4424285E+00 | -0.3321768E+00 | 0.3293446E-02 | -0.2138723E-02 | 0.1154724E-02 |
| 100 | 1.759444 | -1.828398 | 1.835736 | 0.1182049E-01 | 0.5368536E-01 | 0.1084118E-02 | 0.7873174E+00 | -0.4784025E+00 | 0.1070870E-01 | -0.7996064E-02 | 0.2712637E-02 |
| 105 | 2.336917 | 0.010585 | 0.008839 | 0.3924518E-02 | 0.1635967E-01 | 0.1268087E-03 | 0.4112910E+00 | -0.2447522E+00 | 0.3006969E-02 | -0.1924021E-02 | 0.1082948E-02 |
| 126 | -0.111934 | -2.378347 | -0.102516 | 0.3950915E-02 | 0.1632750E-01 | 0.1053125E-03 | 0.4167314E+00 | -0.2784698E+00 | 0.3004758E-02 | -0.1927641E-02 | 0.1077118E-02 |
| 152 | 1.841462 | 1.783088 | -1.806354 | 0.1180851E-01 | 0.5344860E-01 | 0.1110826E-02 | 0.7894692E+00 | -0.5014723E+00 | 0.1066627E-01 | -0.7970386E-02 | 0.2695882E-02 |
| 161 | -1.816434 | 1.824808 | 1.859442 | 0.1207179E-01 | 0.5478139E-01 | 0.1151543E-02 | 0.7990976E+00 | -0.5891566E+00 | 0.1095422E-01 | -0.8213090E-02 | 0.2741129E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 96 | 1 | 13 | 2.499543 | 2.500560 | 29 |
| 2 | 133 | 1 | 24 | 1.973232 | 1.973807 | 24 |
| 3 | 132 | 1 | 26 | 1.893569 | 1.894249 | 25 |
| 4 | 149 | 1 | 33 | 1.970213 | 1.971027 | 26 |
| 5 | 90 | 1 | 39 | 1.907064 | 1.907826 | 24 |
| 6 | 134 | 1 | 41 | 1.729976 | 1.729989 | 22 |
| 7 | 87 | 2 | 13 | 1.565614 | 1.565649 | 22 |
| 8 | 163 | 2 | 14 | 1.547824 | 1.547938 | 21 |
| 9 | 83 | 2 | 15 | 1.569895 | 1.569934 | 21 |
| 10 | 148 | 2 | 16 | 1.571424 | 1.571439 | 21 |
| 11 | 135 | 3 | 15 | 2.402176 | 2.403574 | 27 |
| 12 | 116 | 3 | 23 | 1.916969 | 1.917403 | 24 |
| 13 | 79 | 3 | 25 | 1.937725 | 1.938172 | 23 |
| 14 | 138 | 3 | 34 | 1.924103 | 1.924705 | 23 |
| 15 | 151 | 3 | 40 | 1.951801 | 1.952429 | 26 |
| 16 | 171 | 3 | 43 | 1.739510 | 1.739512 | 20 |
| 17 | 77 | 4 | 16 | 2.493670 | 2.494727 | 29 |
| 18 | 136 | 4 | 22 | 1.928179 | 1.928742 | 23 |
| 19 | 137 | 4 | 27 | 1.883554 | 1.884069 | 23 |
| 20 | 78 | 4 | 35 | 2.020145 | 2.020884 | 26 |
| 21 | 82 | 4 | 38 | 1.916152 | 1.916885 | 23 |
| 22 | 172 | 4 | 44 | 1.733180 | 1.733191 | 21 |
| 23 | 53 | 5 | 13 | 2.442868 | 2.443967 | 29 |
| 24 | 93 | 5 | 18 | 1.926990 | 1.927432 | 25 |
| 25 | 139 | 5 | 28 | 1.773804 | 1.773929 | 22 |
| 26 | 89 | 5 | 29 | 2.107707 | 2.108259 | 25 |
| 27 | 95 | 5 | 39 | 2.005640 | 2.006235 | 25 |
| 28 | 160 | 5 | 45 | 1.749877 | 1.749899 | 23 |
| 29 | 157 | 6 | 15 | 2.565207 | 2.566174 | 29 |
| 30 | 168 | 6 | 20 | 1.924531 | 1.924930 | 23 |
| 31 | 141 | 6 | 27 | 2.008625 | 2.009055 | 24 |
| 32 | 142 | 6 | 31 | 1.835313 | 1.835678 | 23 |
| 33 | 121 | 6 | 40 | 1.941982 | 1.942574 | 26 |
| 34 | 143 | 6 | 46 | 1.741444 | 1.741454 | 25 |
| 35 | 159 | 7 | 16 | 2.442328 | 2.443327 | 27 |
| 36 | 174 | 7 | 19 | 1.823988 | 1.824342 | 22 |
| 37 | 113 | 7 | 25 | 1.939077 | 1.939409 | 23 |
| 38 | 173 | 7 | 32 | 1.956270 | 1.956823 | 23 |
| 39 | 114 | 7 | 38 | 2.015488 | 2.016086 | 25 |
| 40 | 158 | 7 | 47 | 1.746031 | 1.746045 | 23 |
| 41 | 129 | 8 | 14 | 2.371096 | 2.372690 | 27 |
| 42 | 108 | 8 | 17 | 1.923173 | 1.923656 | 23 |
| 43 | 128 | 8 | 26 | 1.994760 | 1.995239 | 25 |
| 44 | 107 | 8 | 30 | 1.908915 | 1.909527 | 23 |
| 45 | 110 | 8 | 37 | 1.924338 | 1.925602 | 23 |
| 46 | 127 | 8 | 48 | 1.739495 | 1.739506 | 21 |
| 47 | 68 | 9 | 14 | 2.393523 | 2.395151 | 27 |
| 48 | 57 | 9 | 19 | 2.171496 | 2.171865 | 26 |
| 49 | 61 | 9 | 23 | 1.952581 | 1.953002 | 25 |
| 50 | 109 | 9 | 30 | 1.981898 | 1.982514 | 23 |
| 51 | 170 | 9 | 36 | 1.751775 | 1.751787 | 21 |
| 52 | 169 | 9 | 49 | 1.753261 | 1.753283 | 22 |
| 53 | 60 | 10 | 16 | 2.459234 | 2.460350 | 29 |
| 54 | 145 | 10 | 17 | 1.965237 | 1.965666 | 27 |
| 55 | 71 | 10 | 24 | 1.905214 | 1.905750 | 25 |
| 56 | 147 | 10 | 32 | 1.945268 | 1.945845 | 23 |
| 57 | 63 | 10 | 35 | 1.898370 | 1.898900 | 25 |
| 58 | 146 | 10 | 50 | 1.740568 | 1.740571 | 20 |
| 59 | 165 | 11 | 13 | 2.528386 | 2.529406 | 29 |
| 60 | 125 | 11 | 20 | 1.947904 | 1.948323 | 27 |
| 61 | 155 | 11 | 22 | 1.960918 | 1.961421 | 25 |
| 62 | 102 | 11 | 29 | 1.866341 | 1.866798 | 22 |
| 63 | 164 | 11 | 33 | 1.928523 | 1.929048 | 23 |
| 64 | 106 | 11 | 51 | 1.741222 | 1.741229 | 21 |
| 65 | 154 | 12 | 15 | 2.518053 | 2.519066 | 29 |
| 66 | 101 | 12 | 18 | 1.941201 | 1.941552 | 23 |
| 67 | 166 | 12 | 21 | 1.747040 | 1.747069 | 24 |
| 68 | 167 | 12 | 31 | 2.176002 | 2.176572 | 27 |
| 69 | 156 | 12 | 34 | 1.980912 | 1.981503 | 25 |
| 70 | 104 | 12 | 42 | 1.752649 | 1.752687 | 23 |
| 71 | 123 | 21 | 28 | 3.082300 | 3.099780 | 33 |
| 72 | 144 | 21 | 36 | 3.138181 | 3.140153 | 33 |
| 73 | 117 | 28 | 52 | 1.708602 | 1.710264 | 23 |
| 74 | 162 | 37 | 52 | 1.008399 | 1.008522 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 54851.40 |
| System | 437.85 |
| Elapsed | 56896.88 |
Report data
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