GENERAL INFO
| Title: | /SiMoW Si01Mo01W11O40-2H-iso-439084800 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114687 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO40SiW11 |
| 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: | -2 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.03 |
| 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 | 1.20 |
| System | 0.02 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -421.4465 | eV |
| Kinetic Energy | 409.4219 | eV |
| Coulomb (Steric+OrbInt) Energy | -58.9758 | eV |
| XC Energy | -390.1154 | eV |
| Solvation | -5.4729 | eV |
| Total Bonding Energy | -466.5887 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076770 |
| Orthogonalized Fragments: | 0.00048494002417 |
| SCF: | 0.00032506595041 |
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 |
|---|---|---|---|
| -0.59068850 | -1.57264227 | -0.47782363 | 1.74654861 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 16.11629235 | -69.48746238 | 14.76422928 | 21.65922974 | -18.73069775 | -37.77552210 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.311684 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.641 | 41.816 | 225.732 | 317.189 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 136.809 | 138.586 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 223.113 | 229.074 | |
| G (kJ.mol-1 // kcal.mol-1) | -44832.3 // -10715.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.082276 | -2.532697 | 2.579282 |
| W | -0.124337 | -2.527385 | -2.542705 |
| W | 0.143153 | 2.516998 | -2.548128 |
| W | -0.102654 | 2.528573 | 2.539596 |
| W | 2.453255 | -2.458707 | 0.147343 |
| W | 2.528776 | 2.524715 | -0.117760 |
| W | -2.469578 | 2.469124 | 0.118418 |
| W | -2.517657 | -2.530693 | -0.118149 |
| W | -2.507684 | -0.147158 | -2.551702 |
| W | -2.541742 | 0.110766 | 2.543075 |
| W | 2.532238 | -0.101615 | 2.550407 |
| W | 2.523825 | 0.132908 | -2.543463 |
| O | 0.975451 | -0.953713 | 0.898774 |
| O | -0.943944 | -0.955917 | -0.973620 |
| O | 0.954649 | 0.952006 | -0.977203 |
| O | -0.954127 | 0.953707 | 0.903254 |
| O | -2.983638 | -1.148892 | 1.156521 |
| O | 2.971342 | -1.145430 | -1.110129 |
| O | -2.962574 | 1.139892 | -1.115163 |
| O | 2.993611 | 1.150763 | 1.157603 |
| O | 1.148382 | -1.147989 | -2.992910 |
| O | 1.147231 | 1.154566 | 3.018399 |
| O | -1.136517 | 1.136615 | -2.990214 |
| O | -1.169201 | -1.153653 | 3.037983 |
| O | -1.134617 | 2.969710 | -1.120415 |
| O | -1.142993 | -2.997500 | 1.159659 |
| O | 1.138429 | 2.994614 | 1.145440 |
| O | 1.138455 | -2.976889 | -1.114162 |
| O | 3.403739 | -1.508938 | 1.521179 |
| O | -3.408685 | -1.509624 | -1.517621 |
| O | 3.418656 | 1.507974 | -1.519466 |
| O | -3.400939 | 1.517706 | 1.497725 |
| O | 1.507286 | -1.504055 | 3.414354 |
| O | 1.531577 | 1.519730 | -3.456159 |
| O | -1.512904 | 1.509550 | 3.402168 |
| O | -1.520235 | -1.534108 | -3.454851 |
| O | -1.507268 | -3.418959 | -1.521419 |
| O | -1.526707 | 3.390700 | 1.494917 |
| O | 1.524725 | -3.388855 | 1.511761 |
| O | 1.516091 | 3.413030 | -1.526972 |
| O | -0.212908 | -3.741135 | 3.752895 |
| O | 0.238854 | -3.744148 | -3.706287 |
| O | -0.223519 | 3.729703 | -3.715081 |
| O | 0.196329 | 3.742253 | 3.722765 |
| O | 3.757417 | -3.736446 | -0.223710 |
| O | 3.723122 | 3.724707 | 0.201967 |
| O | -3.758075 | 3.764445 | -0.220101 |
| O | -3.716240 | -3.726675 | 0.202041 |
| O | -3.726889 | 0.222432 | -3.710547 |
| O | -3.755341 | -0.190648 | 3.725787 |
| O | 3.732884 | 0.210291 | 3.744216 |
| O | 3.744189 | -0.234628 | -3.701597 |
| Si | 0.007226 | -0.002291 | -0.039758 |
| H | -4.169124 | 3.938488 | -1.093752 |
| H | 4.096929 | -4.379015 | 0.435814 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 55 |
| 3,-1 | 81 |
| 3,+1 | 37 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.082276 | -2.532697 | 2.579282 | 0.1240648E+06 |
| 2 | -0.124337 | -2.527385 | -2.542705 | 0.4361414E+07 |
| 3 | 0.143153 | 2.516998 | -2.548128 | 0.4361414E+07 |
| 4 | -0.102654 | 2.528573 | 2.539596 | 0.4361414E+07 |
| 5 | 2.453255 | -2.458707 | 0.147343 | 0.4361413E+07 |
| 6 | 2.528776 | 2.524715 | -0.117760 | 0.4361414E+07 |
| 7 | -2.469578 | 2.469124 | 0.118418 | 0.4361413E+07 |
| 8 | -2.517657 | -2.530693 | -0.118149 | 0.4361414E+07 |
| 9 | -2.507684 | -0.147158 | -2.551702 | 0.4361414E+07 |
| 10 | -2.541742 | 0.110766 | 2.543075 | 0.4361414E+07 |
| 11 | 2.532238 | -0.101615 | 2.550407 | 0.4361414E+07 |
| 12 | 2.523825 | 0.132908 | -2.543463 | 0.4361414E+07 |
| 13 | 0.975451 | -0.953713 | 0.898774 | 0.3186608E+03 |
| 14 | -0.943944 | -0.955917 | -0.973620 | 0.3186584E+03 |
| 15 | 0.954649 | 0.952006 | -0.977203 | 0.3186583E+03 |
| 16 | -0.954127 | 0.953707 | 0.903254 | 0.3186613E+03 |
| 17 | -2.983638 | -1.148892 | 1.156521 | 0.3188855E+03 |
| 18 | 2.971342 | -1.145430 | -1.110129 | 0.3189417E+03 |
| 19 | -2.962574 | 1.139892 | -1.115163 | 0.3189403E+03 |
| 20 | 2.993611 | 1.150763 | 1.157603 | 0.3188804E+03 |
| 21 | 1.148382 | -1.147989 | -2.992910 | 0.3188820E+03 |
| 22 | 1.147231 | 1.154566 | 3.018399 | 0.3188797E+03 |
| 23 | -1.136517 | 1.136615 | -2.990214 | 0.3188809E+03 |
| 24 | -1.169201 | -1.153653 | 3.037983 | 0.3189568E+03 |
| 25 | -1.134617 | 2.969710 | -1.120415 | 0.3189273E+03 |
| 26 | -1.142993 | -2.997500 | 1.159659 | 0.3189562E+03 |
| 27 | 1.138429 | 2.994614 | 1.145440 | 0.3188805E+03 |
| 28 | 1.138455 | -2.976889 | -1.114162 | 0.3189264E+03 |
| 29 | 3.403739 | -1.508938 | 1.521179 | 0.3190197E+03 |
| 30 | -3.408685 | -1.509624 | -1.517621 | 0.3189986E+03 |
| 31 | 3.418656 | 1.507974 | -1.519466 | 0.3189978E+03 |
| 32 | -3.400939 | 1.517706 | 1.497725 | 0.3190165E+03 |
| 33 | 1.507286 | -1.504055 | 3.414354 | 0.3190565E+03 |
| 34 | 1.531577 | 1.519730 | -3.456159 | 0.3189996E+03 |
| 35 | -1.512904 | 1.509550 | 3.402168 | 0.3189873E+03 |
| 36 | -1.520235 | -1.534108 | -3.454851 | 0.3189993E+03 |
| 37 | -1.507268 | -3.418959 | -1.521419 | 0.3189979E+03 |
| 38 | -1.526707 | 3.390700 | 1.494917 | 0.3190237E+03 |
| 39 | 1.524725 | -3.388855 | 1.511761 | 0.3190807E+03 |
| 40 | 1.516091 | 3.413030 | -1.526972 | 0.3189986E+03 |
| 41 | -0.212908 | -3.741135 | 3.752895 | 0.3195794E+03 |
| 42 | 0.238854 | -3.744148 | -3.706287 | 0.3194282E+03 |
| 43 | -0.223519 | 3.729703 | -3.715081 | 0.3194279E+03 |
| 44 | 0.196329 | 3.742253 | 3.722765 | 0.3194283E+03 |
| 45 | 3.757417 | -3.736446 | -0.223710 | 0.3186874E+03 |
| 46 | 3.723122 | 3.724707 | 0.201967 | 0.3194175E+03 |
| 47 | -3.758075 | 3.764445 | -0.220101 | 0.3186769E+03 |
| 48 | -3.716240 | -3.726675 | 0.202041 | 0.3194175E+03 |
| 49 | -3.726889 | 0.222432 | -3.710547 | 0.3194298E+03 |
| 50 | -3.755341 | -0.190648 | 3.725787 | 0.3194283E+03 |
| 51 | 3.732884 | 0.210291 | 3.744216 | 0.3194268E+03 |
| 52 | 3.744189 | -0.234628 | -3.701597 | 0.3194297E+03 |
| 53 | 0.007226 | -0.002291 | -0.039758 | 0.1943298E+04 |
| 54 | -4.169124 | 3.938488 | -1.093752 | 0.4436430E+00 |
| 55 | 4.096929 | -4.379015 | 0.435814 | 0.4437866E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.946790 | 1.948331 | 0.854441 | 0.1530605E+00 | 0.6038940E+00 | 0.1253506E+01 | 0.4997554E+01 | 0.3307202E-01 | 0.2263987E+00 | -0.3018239E+00 | -0.7542521E-01 |
| 58 | -3.157387 | 3.149590 | -0.095054 | 0.1747317E+00 | 0.6930749E+00 | 0.1711099E+01 | 0.5429827E+01 | 0.1147374E+00 | 0.2723157E+00 | -0.3713626E+00 | -0.9904695E-01 |
| 59 | -2.733910 | 0.534481 | -1.787151 | 0.1259727E+00 | 0.5266975E+00 | 0.8794688E+00 | 0.4141708E+01 | 0.1616320E-01 | 0.1786757E+00 | -0.2256771E+00 | -0.4700134E-01 |
| 62 | -1.982106 | 0.854503 | 2.981772 | 0.1447025E+00 | 0.5740431E+00 | 0.1119537E+01 | 0.4787722E+01 | 0.3336372E-01 | 0.2101888E+00 | -0.2768668E+00 | -0.6667803E-01 |
| 64 | -1.716017 | 0.528537 | 1.691204 | 0.4464331E-01 | 0.1708890E+00 | 0.7186861E-01 | 0.2265477E+01 | 0.1484433E-01 | 0.4461255E-01 | -0.4650284E-01 | -0.1890294E-02 |
| 73 | -0.866518 | -1.987134 | -3.010090 | 0.1434519E+00 | 0.5663035E+00 | 0.1096516E+01 | 0.4783448E+01 | 0.3545707E-01 | 0.2072541E+00 | -0.2729322E+00 | -0.6567818E-01 |
| 78 | -0.537403 | 1.778170 | -2.767455 | 0.1418832E+00 | 0.6010786E+00 | 0.1143467E+01 | 0.4424867E+01 | 0.8872100E-02 | 0.2110003E+00 | -0.2717310E+00 | -0.6073065E-01 |
| 80 | -0.524736 | 1.709557 | 1.688912 | 0.4548810E-01 | 0.1741114E+00 | 0.7523752E-01 | 0.2294118E+01 | 0.1525301E-01 | 0.4566156E-01 | -0.4779528E-01 | -0.2133720E-02 |
| 85 | -0.852711 | 1.974657 | 2.979669 | 0.1430080E+00 | 0.5673798E+00 | 0.1091363E+01 | 0.4749775E+01 | 0.3186009E-01 | 0.2068519E+00 | -0.2718588E+00 | -0.6500694E-01 |
| 86 | -0.534685 | 2.741744 | -1.787534 | 0.1300750E+00 | 0.5446155E+00 | 0.9434392E+00 | 0.4225191E+01 | 0.1506407E-01 | 0.1866486E+00 | -0.2371433E+00 | -0.5049473E-01 |
| 89 | 0.545692 | -2.750530 | -1.780754 | 0.1334034E+00 | 0.5584807E+00 | 0.9969989E+00 | 0.4297508E+01 | 0.1587896E-01 | 0.1930833E+00 | -0.2465463E+00 | -0.5346308E-01 |
| 93 | 0.840998 | -2.968085 | 2.008455 | 0.1195125E+00 | 0.4757103E+00 | 0.7322626E+00 | 0.4200419E+01 | 0.4568516E-01 | 0.1625426E+00 | -0.2061577E+00 | -0.4361507E-01 |
| 99 | 0.834971 | -1.976992 | 2.998383 | 0.1335367E+00 | 0.5262212E+00 | 0.9210993E+00 | 0.4568556E+01 | 0.4431255E-01 | 0.1878732E+00 | -0.2441910E+00 | -0.5631787E-01 |
| 100 | 0.526783 | -1.715959 | 1.711004 | 0.3872251E-01 | 0.1537999E+00 | 0.5513241E-01 | 0.1985772E+01 | 0.2052816E-01 | 0.3835881E-01 | -0.3826763E-01 | 0.9117695E-04 |
| 101 | 0.552698 | -1.788764 | -2.766373 | 0.1431558E+00 | 0.6061007E+00 | 0.1164604E+01 | 0.4453995E+01 | 0.8895459E-02 | 0.2134988E+00 | -0.2754725E+00 | -0.6197367E-01 |
| 106 | 1.708110 | 1.704705 | -0.543143 | 0.4968233E-01 | 0.1931679E+00 | 0.9423828E-01 | 0.2395235E+01 | 0.6837507E-02 | 0.5147308E-01 | -0.5465419E-01 | -0.3181112E-02 |
| 113 | 2.760383 | 1.789053 | 0.560678 | 0.1425018E+00 | 0.6036444E+00 | 0.1154552E+01 | 0.4438123E+01 | 0.9249161E-02 | 0.2122344E+00 | -0.2735577E+00 | -0.6132332E-01 |
| 114 | 2.983608 | 1.972078 | -0.862528 | 0.1415569E+00 | 0.5581227E+00 | 0.1063752E+01 | 0.4747177E+01 | 0.3281158E-01 | 0.2034166E+00 | -0.2673025E+00 | -0.6388591E-01 |
| 115 | 1.704919 | 0.537085 | -1.725820 | 0.5231395E-01 | 0.2045171E+00 | 0.1071820E+00 | 0.2465544E+01 | 0.8409970E-02 | 0.5509643E-01 | -0.5906359E-01 | -0.3967157E-02 |
| 116 | -3.166752 | -3.178391 | 0.054330 | 0.2533853E+00 | 0.9308709E+00 | 0.3490393E+01 | 0.7510913E+01 | 0.1588882E-02 | 0.4464656E+00 | -0.6602135E+00 | -0.2137479E+00 |
| 117 | -2.714782 | 1.752393 | -0.541181 | 0.1631169E+00 | 0.6978055E+00 | 0.1554284E+01 | 0.4808875E+01 | 0.1557809E-01 | 0.2561201E+00 | -0.3377888E+00 | -0.8166869E-01 |
| 118 | -1.750573 | 2.718509 | -0.543521 | 0.1593726E+00 | 0.6779578E+00 | 0.1469121E+01 | 0.4761751E+01 | 0.1569913E-01 | 0.2475041E+00 | -0.3255187E+00 | -0.7801461E-01 |
| 119 | -1.952933 | 2.941409 | 0.853540 | 0.1572519E+00 | 0.6229916E+00 | 0.1333816E+01 | 0.5067468E+01 | 0.3229873E-01 | 0.2353732E+00 | -0.3149984E+00 | -0.7962527E-01 |
| 120 | -0.859429 | -2.983685 | -1.986588 | 0.1453364E+00 | 0.5740288E+00 | 0.1126684E+01 | 0.4822845E+01 | 0.3805777E-01 | 0.2110236E+00 | -0.2785400E+00 | -0.6751642E-01 |
| 121 | 0.024718 | -2.884959 | 0.050241 | 0.5735765E-02 | 0.2355503E-01 | 0.7604924E-03 | 0.5376691E+00 | 0.3162177E+01 | 0.4453539E-02 | -0.3018320E-02 | 0.1435219E-02 |
| 122 | -0.579271 | -1.800010 | 2.803643 | 0.1385181E+00 | 0.5869086E+00 | 0.1071002E+01 | 0.4353984E+01 | 0.1401822E-01 | 0.2042927E+00 | -0.2618583E+00 | -0.5756555E-01 |
| 123 | -0.563802 | -2.760316 | 1.824753 | 0.1341416E+00 | 0.5659167E+00 | 0.9903522E+00 | 0.4280224E+01 | 0.1110438E-01 | 0.1952465E+00 | -0.2490139E+00 | -0.5376735E-01 |
| 124 | 0.543613 | 1.700124 | -1.728129 | 0.5254754E-01 | 0.2057695E+00 | 0.1085728E+00 | 0.2468802E+01 | 0.8772094E-02 | 0.5546174E-01 | -0.5948112E-01 | -0.4019378E-02 |
| 125 | 0.563231 | 1.792439 | 2.779088 | 0.1472208E+00 | 0.6237074E+00 | 0.1242690E+01 | 0.4535036E+01 | 0.7667721E-02 | 0.2218069E+00 | -0.2876869E+00 | -0.6588004E-01 |
| 127 | 0.557896 | 2.760903 | 1.792678 | 0.1454152E+00 | 0.6152632E+00 | 0.1202773E+01 | 0.4503693E+01 | 0.8340695E-02 | 0.2180004E+00 | -0.2821849E+00 | -0.6418458E-01 |
| 128 | 0.873047 | 2.976070 | -1.991697 | 0.1472364E+00 | 0.5815066E+00 | 0.1158849E+01 | 0.4865011E+01 | 0.4078884E-01 | 0.2147943E+00 | -0.2842119E+00 | -0.6941761E-01 |
| 129 | -0.054553 | 3.173643 | -3.179836 | 0.2537571E+00 | 0.9391539E+00 | 0.3521169E+01 | 0.7462883E+01 | 0.3634805E-02 | 0.4485588E+00 | -0.6623291E+00 | -0.2137703E+00 |
| 130 | -0.064293 | 2.880454 | 0.077533 | 0.5890223E-02 | 0.2432317E-01 | 0.7930808E-03 | 0.5442677E+00 | 0.5599586E+01 | 0.4605458E-02 | -0.3130124E-02 | 0.1475334E-02 |
| 131 | 0.058568 | 3.186131 | 3.180524 | 0.2548389E+00 | 0.9294231E+00 | 0.3516526E+01 | 0.7594674E+01 | 0.2260326E-02 | 0.4490149E+00 | -0.6656741E+00 | -0.2166591E+00 |
| 132 | 1.978191 | 2.978658 | -0.866190 | 0.1406280E+00 | 0.5551057E+00 | 0.1049508E+01 | 0.4720890E+01 | 0.3201264E-01 | 0.2017090E+00 | -0.2646416E+00 | -0.6293257E-01 |
| 133 | 1.784608 | 2.759078 | 0.553772 | 0.1407540E+00 | 0.5951191E+00 | 0.1122564E+01 | 0.4410056E+01 | 0.9408183E-02 | 0.2085410E+00 | -0.2683023E+00 | -0.5976126E-01 |
| 134 | 2.712470 | -1.751747 | -0.524281 | 0.1583592E+00 | 0.6803025E+00 | 0.1452976E+01 | 0.4695155E+01 | 0.2589832E-01 | 0.2464723E+00 | -0.3228690E+00 | -0.7639670E-01 |
| 136 | 2.980760 | -0.849331 | 1.994335 | 0.1399228E+00 | 0.5590164E+00 | 0.1051665E+01 | 0.4648746E+01 | 0.4196847E-01 | 0.2014496E+00 | -0.2631452E+00 | -0.6169553E-01 |
| 137 | 2.745924 | -0.544065 | -1.779527 | 0.1293473E+00 | 0.5388378E+00 | 0.9274355E+00 | 0.4230749E+01 | 0.1753251E-01 | 0.1847933E+00 | -0.2348771E+00 | -0.5008383E-01 |
| 138 | -2.969294 | -0.871195 | -1.988191 | 0.1465422E+00 | 0.5791723E+00 | 0.1147275E+01 | 0.4846293E+01 | 0.4065007E-01 | 0.2134803E+00 | -0.2821676E+00 | -0.6868726E-01 |
| 139 | -2.761397 | -0.559331 | 1.800278 | 0.1450073E+00 | 0.6144190E+00 | 0.1197899E+01 | 0.4488815E+01 | 0.8232784E-02 | 0.2173204E+00 | -0.2810360E+00 | -0.6371564E-01 |
| 140 | -3.167899 | 0.052190 | -3.178996 | 0.2539227E+00 | 0.9395491E+00 | 0.3525981E+01 | 0.7467859E+01 | 0.4157237E-02 | 0.4489424E+00 | -0.6629974E+00 | -0.2140551E+00 |
| 141 | -3.199255 | -0.051866 | 3.183768 | 0.2548078E+00 | 0.9280339E+00 | 0.3512498E+01 | 0.7604500E+01 | 0.2492997E-02 | 0.4487237E+00 | -0.6654389E+00 | -0.2167152E+00 |
| 142 | 0.002941 | -0.008914 | -2.881622 | 0.5795550E-02 | 0.2339319E-01 | 0.7556189E-03 | 0.5508265E+00 | 0.2672031E+01 | 0.4435765E-02 | -0.3023232E-02 | 0.1412533E-02 |
| 145 | 0.409333 | -0.396431 | 0.345379 | 0.1394080E+00 | 0.7426702E+00 | 0.1678354E+01 | 0.3477738E+01 | 0.1403843E-01 | 0.2313956E+00 | -0.2771236E+00 | -0.4572800E-01 |
| 146 | 3.175582 | 3.174623 | 0.054416 | 0.2535483E+00 | 0.9313023E+00 | 0.3494176E+01 | 0.7515487E+01 | 0.1352340E-02 | 0.4468500E+00 | -0.6608744E+00 | -0.2140244E+00 |
| 147 | 3.146559 | -3.151479 | -0.013360 | 0.1729874E+00 | 0.6837144E+00 | 0.1673008E+01 | 0.5412891E+01 | 0.1224099E+00 | 0.2681554E+00 | -0.3653822E+00 | -0.9722678E-01 |
| 148 | -1.968130 | -2.984850 | -0.863816 | 0.1425383E+00 | 0.5631270E+00 | 0.1081580E+01 | 0.4759480E+01 | 0.3463822E-01 | 0.2055291E+00 | -0.2702765E+00 | -0.6474739E-01 |
| 149 | -1.781315 | -2.762698 | 0.561594 | 0.1417878E+00 | 0.5968609E+00 | 0.1134516E+01 | 0.4451142E+01 | 0.1148647E-01 | 0.2101732E+00 | -0.2711311E+00 | -0.6095794E-01 |
| 150 | -2.750294 | -1.790903 | 0.559075 | 0.1404867E+00 | 0.5959394E+00 | 0.1122043E+01 | 0.4390055E+01 | 0.9285066E-02 | 0.2083318E+00 | -0.2676788E+00 | -0.5934700E-01 |
| 151 | -1.681006 | 1.681325 | 0.505469 | 0.6299922E-01 | 0.2401623E+00 | 0.1596498E+00 | 0.2861982E+01 | 0.8296191E-02 | 0.6866623E-01 | -0.7729188E-01 | -0.8625650E-02 |
| 152 | 0.071485 | -3.186267 | -3.172640 | 0.2538806E+00 | 0.9382532E+00 | 0.3520928E+01 | 0.7476107E+01 | 0.3427315E-02 | 0.4486456E+00 | -0.6627279E+00 | -0.2140823E+00 |
| 153 | -0.074827 | -3.179897 | 3.207500 | 0.2442480E+00 | 0.8698792E+00 | 0.3161282E+01 | 0.7560303E+01 | 0.1950210E-02 | 0.4190028E+00 | -0.6205358E+00 | -0.2015330E+00 |
| 154 | 1.683146 | -1.673254 | 0.512630 | 0.6948031E-01 | 0.2667689E+00 | 0.2028539E+00 | 0.3033291E+01 | 0.9200008E-02 | 0.7817765E-01 | -0.8966307E-01 | -0.1148542E-01 |
| 155 | 1.943412 | -2.936190 | 0.877189 | 0.1622084E+00 | 0.6450616E+00 | 0.1441027E+01 | 0.5153880E+01 | 0.4965739E-01 | 0.2460340E+00 | -0.3308026E+00 | -0.8476862E-01 |
| 156 | 3.184662 | -0.065260 | -3.170412 | 0.2539837E+00 | 0.9398457E+00 | 0.3528143E+01 | 0.7468493E+01 | 0.3746848E-02 | 0.4491089E+00 | -0.6632564E+00 | -0.2141475E+00 |
| 157 | 3.182707 | 0.066634 | 3.197035 | 0.2544909E+00 | 0.9284929E+00 | 0.3507692E+01 | 0.7584990E+01 | 0.2258215E-02 | 0.4481909E+00 | -0.6642585E+00 | -0.2160676E+00 |
| 158 | 2.982051 | 0.863845 | -1.985656 | 0.1462938E+00 | 0.5781387E+00 | 0.1143128E+01 | 0.4841254E+01 | 0.4045035E-01 | 0.2129780E+00 | -0.2814212E+00 | -0.6844328E-01 |
| 159 | -0.858015 | 2.972502 | 1.976864 | 0.1342311E+00 | 0.5370613E+00 | 0.9622831E+00 | 0.4515209E+01 | 0.3995139E-01 | 0.1905496E+00 | -0.2468338E+00 | -0.5628423E-01 |
| 161 | 1.787490 | -0.548507 | -2.766511 | 0.1422717E+00 | 0.6023736E+00 | 0.1149067E+01 | 0.4435522E+01 | 0.8886334E-02 | 0.2117223E+00 | -0.2728512E+00 | -0.6112892E-01 |
| 162 | 1.721992 | -0.523961 | 1.691790 | 0.4548079E-01 | 0.1746097E+00 | 0.7550148E-01 | 0.2286958E+01 | 0.1063920E-01 | 0.4574016E-01 | -0.4782790E-01 | -0.2087734E-02 |
| 163 | 1.791009 | 0.567329 | 2.783839 | 0.1436406E+00 | 0.6103405E+00 | 0.1181467E+01 | 0.4448052E+01 | 0.8259667E-02 | 0.2148412E+00 | -0.2770972E+00 | -0.6225605E-01 |
| 164 | 1.983890 | 0.870634 | -3.011563 | 0.1460409E+00 | 0.5749404E+00 | 0.1137185E+01 | 0.4854165E+01 | 0.3794920E-01 | 0.2121090E+00 | -0.2804830E+00 | -0.6837394E-01 |
| 165 | 2.940935 | -1.938378 | 0.879913 | 0.1515140E+00 | 0.5979416E+00 | 0.1231343E+01 | 0.4962600E+01 | 0.4208673E-01 | 0.2232963E+00 | -0.2971072E+00 | -0.7381090E-01 |
| 166 | -2.973248 | -1.975672 | -0.861598 | 0.1411301E+00 | 0.5563880E+00 | 0.1056458E+01 | 0.4738071E+01 | 0.3211751E-01 | 0.2025732E+00 | -0.2660495E+00 | -0.6347625E-01 |
| 167 | -1.697143 | -1.709611 | -0.541474 | 0.4969868E-01 | 0.1933133E+00 | 0.9439148E-01 | 0.2394746E+01 | 0.7124199E-02 | 0.5150790E-01 | -0.5468748E-01 | -0.3179572E-02 |
| 169 | -1.773608 | 0.536184 | -2.768837 | 0.1435670E+00 | 0.6082699E+00 | 0.1172498E+01 | 0.4459380E+01 | 0.8908443E-02 | 0.2143994E+00 | -0.2767314E+00 | -0.6233195E-01 |
| 170 | -0.386205 | -0.396849 | -0.426904 | 0.1431983E+00 | 0.7822246E+00 | 0.1830785E+01 | 0.3452855E+01 | 0.4705843E-03 | 0.2429086E+00 | -0.2902611E+00 | -0.4735245E-01 |
| 171 | -0.390830 | 0.393569 | 0.348341 | 0.1391349E+00 | 0.7388989E+00 | 0.1666148E+01 | 0.3484080E+01 | 0.1049229E-01 | 0.2304158E+00 | -0.2761068E+00 | -0.4569104E-01 |
| 172 | 0.881521 | 1.974484 | -3.013672 | 0.1454603E+00 | 0.5728635E+00 | 0.1127818E+01 | 0.4839524E+01 | 0.3775727E-01 | 0.2109934E+00 | -0.2787709E+00 | -0.6777749E-01 |
| 173 | -0.529270 | -1.707178 | -1.724229 | 0.5188012E-01 | 0.2026152E+00 | 0.1049890E+00 | 0.2454385E+01 | 0.8768423E-02 | 0.5448986E-01 | -0.5832591E-01 | -0.3836053E-02 |
| 174 | -1.806595 | -0.562263 | 2.790489 | 0.1427536E+00 | 0.6026460E+00 | 0.1158543E+01 | 0.4458575E+01 | 0.9673556E-02 | 0.2123969E+00 | -0.2741323E+00 | -0.6173542E-01 |
| 175 | 2.762049 | 0.564491 | 1.804376 | 0.1435219E+00 | 0.6066680E+00 | 0.1168782E+01 | 0.4468814E+01 | 0.7692661E-02 | 0.2140733E+00 | -0.2764795E+00 | -0.6240626E-01 |
| 176 | 1.975097 | -0.847013 | 2.991855 | 0.1439472E+00 | 0.5691853E+00 | 0.1105142E+01 | 0.4786651E+01 | 0.3338063E-01 | 0.2083847E+00 | -0.2744730E+00 | -0.6608835E-01 |
| 177 | -4.077395 | 3.898077 | -0.903689 | 0.3277381E+00 | -0.1824150E+01 | 0.6415155E+01 | -0.5885240E+01 | 0.2310209E-02 | 0.1432900E+00 | -0.7426177E+00 | -0.5993276E+00 |
| 178 | -2.983727 | 0.857958 | 1.978764 | 0.1388878E+00 | 0.5548735E+00 | 0.1034585E+01 | 0.4625860E+01 | 0.4218552E-01 | 0.1994276E+00 | -0.2601367E+00 | -0.6070918E-01 |
| 179 | -1.691753 | -0.545855 | -1.727781 | 0.5221050E-01 | 0.2040740E+00 | 0.1066743E+00 | 0.2462760E+01 | 0.9124398E-02 | 0.5495337E-01 | -0.5888826E-01 | -0.3934884E-02 |
| 180 | 1.746071 | -2.718062 | -0.526572 | 0.1569657E+00 | 0.6692493E+00 | 0.1419449E+01 | 0.4702909E+01 | 0.2295415E-01 | 0.2426840E+00 | -0.3180557E+00 | -0.7537167E-01 |
| 181 | -1.970222 | -0.885316 | -3.015112 | 0.1485620E+00 | 0.5848075E+00 | 0.1180855E+01 | 0.4910358E+01 | 0.3967392E-01 | 0.2171185E+00 | -0.2880351E+00 | -0.7091662E-01 |
| 182 | 0.398922 | 0.392606 | -0.428442 | 0.1430763E+00 | 0.7818716E+00 | 0.1828162E+01 | 0.3449508E+01 | 0.1470649E-03 | 0.2426900E+00 | -0.2899120E+00 | -0.4722206E-01 |
| 183 | 4.020490 | -4.236933 | 0.293395 | 0.3275658E+00 | -0.1815846E+01 | 0.6381309E+01 | -0.5906975E+01 | 0.2535335E-02 | 0.1442822E+00 | -0.7425257E+00 | -0.5982436E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -2.149506 | 1.060048 | 1.355716 | 0.2924809E-01 | 0.1121508E+00 | 0.1567865E-01 | 0.1705977E+01 | -0.2643262E+01 | 0.2666376E-01 | -0.2528980E-01 | 0.1373954E-02 |
| 61 | -2.870081 | -0.200796 | -0.184761 | 0.5593875E-02 | 0.2373116E-01 | 0.5847558E-03 | 0.5118572E+00 | -0.2085935E+01 | 0.4461316E-02 | -0.2989843E-02 | 0.1471473E-02 |
| 65 | -1.653631 | 0.481261 | -0.554375 | 0.9621791E-02 | 0.3963791E-01 | 0.1202547E-02 | 0.7567090E+00 | -0.1402092E+01 | 0.7856085E-02 | -0.5802690E-02 | 0.2053394E-02 |
| 66 | -1.243364 | -2.167052 | -1.207497 | 0.2937170E-01 | 0.1159837E+00 | 0.1893774E-01 | 0.1661237E+01 | -0.4972223E+01 | 0.2735879E-01 | -0.2572167E-01 | 0.1637125E-02 |
| 67 | -1.711425 | 1.714863 | -1.731293 | 0.1257473E-01 | 0.6382713E-01 | 0.2725245E-02 | 0.7341288E+00 | -0.1256902E+01 | 0.1259024E-01 | -0.9223706E-02 | 0.3366539E-02 |
| 68 | -0.483383 | 1.657558 | -0.551167 | 0.9633999E-02 | 0.3959884E-01 | 0.1198124E-02 | 0.7590582E+00 | -0.1400431E+01 | 0.7852216E-02 | -0.5804722E-02 | 0.2047494E-02 |
| 69 | -0.193967 | -2.879904 | -0.175124 | 0.5653042E-02 | 0.2383204E-01 | 0.6054935E-03 | 0.5187073E+00 | -0.2268124E+01 | 0.4487083E-02 | -0.3016157E-02 | 0.1470926E-02 |
| 70 | -0.500582 | -1.681714 | 0.506746 | 0.8684591E-02 | 0.3426058E-01 | 0.9214177E-03 | 0.7380188E+00 | -0.1429211E+01 | 0.6763636E-02 | -0.4962127E-02 | 0.1801509E-02 |
| 72 | -1.727482 | -1.741008 | 1.760957 | 0.1221800E-01 | 0.6189833E-01 | 0.2548956E-02 | 0.7215522E+00 | -0.1244007E+01 | 0.1217734E-01 | -0.8880101E-02 | 0.3297241E-02 |
| 74 | -0.173174 | -0.185564 | -2.866298 | 0.5750126E-02 | 0.2383200E-01 | 0.6235838E-03 | 0.5336399E+00 | -0.2602913E+01 | 0.4501904E-02 | -0.3045809E-02 | 0.1456095E-02 |
| 75 | 1.093181 | -1.344826 | 2.133686 | 0.2584119E-01 | 0.9989942E-01 | 0.1343798E-01 | 0.1558013E+01 | -0.3693244E+01 | 0.2313509E-01 | -0.2129533E-01 | 0.1839761E-02 |
| 76 | -1.670338 | -0.520047 | 0.492905 | 0.8883693E-02 | 0.3541667E-01 | 0.9725729E-03 | 0.7414149E+00 | -0.1416059E+01 | 0.6996881E-02 | -0.5139593E-02 | 0.1857287E-02 |
| 77 | -1.210311 | -1.243075 | -2.193467 | 0.2891669E-01 | 0.1112754E+00 | 0.1704630E-01 | 0.1687051E+01 | -0.4037458E+01 | 0.2636786E-01 | -0.2491689E-01 | 0.1450978E-02 |
| 79 | 1.665896 | -0.478888 | -0.559395 | 0.9832372E-02 | 0.4027591E-01 | 0.1243089E-02 | 0.7720848E+00 | -0.1403572E+01 | 0.8008335E-02 | -0.5947693E-02 | 0.2060641E-02 |
| 82 | -1.226527 | 1.211960 | 2.132660 | 0.2734989E-01 | 0.1067884E+00 | 0.1620251E-01 | 0.1602071E+01 | -0.5385431E+01 | 0.2492652E-01 | -0.2315592E-01 | 0.1770594E-02 |
| 83 | -0.506317 | 0.506586 | -1.682547 | 0.9462523E-02 | 0.3783711E-01 | 0.1118848E-02 | 0.7709746E+00 | -0.1424595E+01 | 0.7521662E-02 | -0.5584047E-02 | 0.1937615E-02 |
| 87 | -0.125616 | 2.872443 | 0.140335 | 0.5887764E-02 | 0.2462408E-01 | 0.7386059E-03 | 0.5372427E+00 | -0.6094805E+01 | 0.4655226E-02 | -0.3154432E-02 | 0.1500794E-02 |
| 88 | -1.057324 | 2.146812 | 1.360263 | 0.2943321E-01 | 0.1132148E+00 | 0.1582380E-01 | 0.1707810E+01 | -0.2571783E+01 | 0.2692535E-01 | -0.2554700E-01 | 0.1378345E-02 |
| 90 | 0.492595 | -1.659708 | -0.549561 | 0.9762746E-02 | 0.3984301E-01 | 0.1214515E-02 | 0.7712841E+00 | -0.1401999E+01 | 0.7920930E-02 | -0.5881107E-02 | 0.2039822E-02 |
| 92 | 0.145136 | -2.870766 | 0.175850 | 0.5718684E-02 | 0.2404443E-01 | 0.6660307E-03 | 0.5241136E+00 | -0.3403085E+01 | 0.4532490E-02 | -0.3053871E-02 | 0.1478619E-02 |
| 94 | 0.519618 | -0.515381 | -1.682689 | 0.9414467E-02 | 0.3756493E-01 | 0.1100979E-02 | 0.7699990E+00 | -0.1422661E+01 | 0.7466028E-02 | -0.5540824E-02 | 0.1925204E-02 |
| 96 | 0.983655 | -2.133053 | 1.449411 | 0.2731531E-01 | 0.1077166E+00 | 0.1236286E-01 | 0.1584920E+01 | -0.1940768E+01 | 0.2506619E-01 | -0.2320324E-01 | 0.1862958E-02 |
| 102 | 1.718137 | -1.721171 | -1.724618 | 0.1250783E-01 | 0.6341931E-01 | 0.2686227E-02 | 0.7323099E+00 | -0.1253449E+01 | 0.1250499E-01 | -0.9155158E-02 | 0.3349835E-02 |
| 103 | -0.510203 | -0.539623 | 1.664087 | 0.7707822E-02 | 0.2989190E-01 | 0.6887695E-03 | 0.6933393E+00 | -0.1408960E+01 | 0.5845534E-02 | -0.4218093E-02 | 0.1627440E-02 |
| 104 | 1.232616 | 1.224111 | -2.195815 | 0.2909618E-01 | 0.1122774E+00 | 0.1739614E-01 | 0.1689329E+01 | -0.4102099E+01 | 0.2661595E-01 | -0.2516256E-01 | 0.1453388E-02 |
| 105 | 0.187808 | 0.176330 | -2.866586 | 0.5743896E-02 | 0.2382668E-01 | 0.6184949E-03 | 0.5327955E+00 | -0.2513719E+01 | 0.4500061E-02 | -0.3043452E-02 | 0.1456609E-02 |
| 107 | 1.730076 | 1.736627 | 1.745849 | 0.1233107E-01 | 0.6238425E-01 | 0.2589387E-02 | 0.7270087E+00 | -0.1243883E+01 | 0.1228712E-01 | -0.8978178E-02 | 0.3308942E-02 |
| 108 | 0.517571 | 1.674498 | 0.489592 | 0.8948523E-02 | 0.3558490E-01 | 0.9817532E-03 | 0.7469068E+00 | -0.1415957E+01 | 0.7038258E-02 | -0.5180291E-02 | 0.1857966E-02 |
| 109 | 1.267280 | 2.161972 | -1.198135 | 0.2946416E-01 | 0.1162628E+00 | 0.1895938E-01 | 0.1665952E+01 | -0.4798982E+01 | 0.2744747E-01 | -0.2582925E-01 | 0.1618220E-02 |
| 111 | 2.166234 | 1.256918 | -1.199675 | 0.2945664E-01 | 0.1163221E+00 | 0.1901803E-01 | 0.1664394E+01 | -0.4896030E+01 | 0.2745393E-01 | -0.2582733E-01 | 0.1626600E-02 |
| 112 | 2.875798 | 0.197244 | -0.180371 | 0.5607826E-02 | 0.2372509E-01 | 0.5868197E-03 | 0.5141179E+00 | -0.2114963E+01 | 0.4462411E-02 | -0.2993549E-02 | 0.1468862E-02 |
| 126 | 0.213204 | 2.878875 | -0.205357 | 0.5743831E-02 | 0.2439231E-01 | 0.6089790E-03 | 0.5204307E+00 | -0.2002361E+01 | 0.4594324E-02 | -0.3090569E-02 | 0.1503755E-02 |
| 135 | 2.157143 | -1.042811 | 1.377344 | 0.3001077E-01 | 0.1153538E+00 | 0.1620119E-01 | 0.1731317E+01 | -0.2474961E+01 | 0.2754705E-01 | -0.2625565E-01 | 0.1291399E-02 |
| 143 | 0.528317 | 0.518034 | 1.648907 | 0.8127647E-02 | 0.3179535E-01 | 0.7731957E-03 | 0.7120726E+00 | -0.1401216E+01 | 0.6242583E-02 | -0.4536329E-02 | 0.1706254E-02 |
| 144 | 0.139586 | -0.153165 | 2.921777 | 0.5240245E-02 | 0.2173377E-01 | 0.5407666E-03 | 0.5012612E+00 | -0.2960411E+01 | 0.4076224E-02 | -0.2719006E-02 | 0.1357219E-02 |
| 160 | 1.683707 | 0.524143 | 0.487947 | 0.8976497E-02 | 0.3565661E-01 | 0.9862545E-03 | 0.7492924E+00 | -0.1416590E+01 | 0.7055985E-02 | -0.5197819E-02 | 0.1858166E-02 |
| 168 | -2.155190 | -1.261729 | -1.197743 | 0.2942067E-01 | 0.1161724E+00 | 0.1895062E-01 | 0.1663149E+01 | -0.4861105E+01 | 0.2741256E-01 | -0.2578203E-01 | 0.1630531E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 60 | -2.315217 | -0.048199 | -0.025366 | 0.4981927E-02 | 0.2106352E-01 | 0.2120343E-03 | 0.4754204E+00 | -0.3141098E+00 | 0.3927838E-02 | -0.2589795E-02 | 0.1338042E-02 |
| 63 | 0.004930 | -0.025131 | 2.285363 | 0.4396084E-02 | 0.1780259E-01 | 0.1404023E-03 | 0.4566394E+00 | -0.2648031E+00 | 0.3305821E-02 | -0.2160996E-02 | 0.1144825E-02 |
| 71 | -1.054924 | -1.078707 | 1.115783 | 0.4847450E-02 | 0.1881205E-01 | 0.1261241E-03 | 0.5085878E+00 | -0.1081403E+00 | 0.3533991E-02 | -0.2364969E-02 | 0.1169022E-02 |
| 81 | 0.040628 | 2.307127 | -0.024565 | 0.5060142E-02 | 0.2138542E-01 | 0.2139829E-03 | 0.4805809E+00 | -0.3104807E+00 | 0.3992463E-02 | -0.2638571E-02 | 0.1353893E-02 |
| 84 | 0.007331 | -0.005156 | -2.333894 | 0.5118554E-02 | 0.2120463E-01 | 0.2171989E-03 | 0.4940389E+00 | -0.2557717E+00 | 0.3970602E-02 | -0.2640045E-02 | 0.1330556E-02 |
| 91 | -0.031412 | -2.317519 | -0.000991 | 0.4985790E-02 | 0.2093101E-01 | 0.2085009E-03 | 0.4790487E+00 | -0.2793386E+00 | 0.3906292E-02 | -0.2579832E-02 | 0.1326460E-02 |
| 95 | 1.080866 | -1.080340 | -1.127969 | 0.5467872E-02 | 0.2193132E-01 | 0.1682776E-03 | 0.5332271E+00 | -0.1584327E+00 | 0.4142486E-02 | -0.2802142E-02 | 0.1340345E-02 |
| 97 | -1.072635 | 1.074465 | -1.123438 | 0.5399888E-02 | 0.2188052E-01 | 0.1677561E-03 | 0.5234359E+00 | -0.1744919E+00 | 0.4123964E-02 | -0.2777797E-02 | 0.1346166E-02 |
| 98 | 1.077230 | 1.075482 | 1.096930 | 0.4988181E-02 | 0.1946847E-01 | 0.1341452E-03 | 0.5154481E+00 | -0.9757739E-01 | 0.3662870E-02 | -0.2458622E-02 | 0.1204248E-02 |
| 110 | 2.335465 | 0.055520 | -0.030476 | 0.5035103E-02 | 0.2121517E-01 | 0.2184466E-03 | 0.4804488E+00 | -0.3107911E+00 | 0.3960563E-02 | -0.2617332E-02 | 0.1343231E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 100 | 1 | 13 | 2.472865 | 2.473396 | 29 |
| 2 | 122 | 1 | 24 | 1.917906 | 1.918395 | 27 |
| 3 | 123 | 1 | 26 | 1.932008 | 1.932526 | 25 |
| 4 | 99 | 1 | 33 | 1.945791 | 1.946633 | 26 |
| 5 | 93 | 1 | 39 | 1.988282 | 1.988791 | 27 |
| 6 | 153 | 1 | 41 | 1.710211 | 1.710220 | 20 |
| 7 | 173 | 2 | 14 | 2.367128 | 2.367762 | 27 |
| 8 | 101 | 2 | 21 | 1.930086 | 1.930498 | 25 |
| 9 | 89 | 2 | 28 | 1.958937 | 1.959279 | 23 |
| 10 | 73 | 2 | 36 | 1.940912 | 1.941531 | 25 |
| 11 | 120 | 2 | 37 | 1.936602 | 1.937267 | 27 |
| 12 | 152 | 2 | 42 | 1.722308 | 1.722311 | 22 |
| 13 | 124 | 3 | 15 | 2.361257 | 2.361898 | 27 |
| 14 | 78 | 3 | 23 | 1.933508 | 1.933917 | 25 |
| 15 | 86 | 3 | 25 | 1.968758 | 1.969096 | 23 |
| 16 | 172 | 3 | 34 | 1.935661 | 1.936271 | 25 |
| 17 | 128 | 3 | 40 | 1.931474 | 1.932091 | 23 |
| 18 | 129 | 3 | 43 | 1.722464 | 1.722468 | 22 |
| 19 | 80 | 4 | 16 | 2.425453 | 2.425991 | 27 |
| 20 | 125 | 4 | 22 | 1.918166 | 1.918501 | 23 |
| 21 | 127 | 4 | 27 | 1.923838 | 1.924194 | 23 |
| 22 | 85 | 4 | 35 | 1.941968 | 1.942595 | 23 |
| 23 | 159 | 4 | 38 | 1.965335 | 1.965691 | 23 |
| 24 | 131 | 4 | 44 | 1.721133 | 1.721139 | 24 |
| 25 | 154 | 5 | 13 | 2.239098 | 2.239901 | 25 |
| 26 | 134 | 5 | 18 | 1.890595 | 1.891087 | 23 |
| 27 | 180 | 5 | 28 | 1.894362 | 1.894848 | 25 |
| 28 | 165 | 5 | 29 | 1.921693 | 1.922438 | 26 |
| 29 | 155 | 5 | 39 | 1.894460 | 1.895175 | 23 |
| 30 | 147 | 5 | 45 | 1.863099 | 1.865290 | 23 |
| 31 | 106 | 6 | 15 | 2.385358 | 2.386027 | 27 |
| 32 | 113 | 6 | 20 | 1.931415 | 1.931817 | 26 |
| 33 | 133 | 6 | 27 | 1.936374 | 1.936725 | 23 |
| 34 | 114 | 6 | 31 | 1.946902 | 1.947552 | 25 |
| 35 | 132 | 6 | 40 | 1.949491 | 1.950109 | 23 |
| 36 | 146 | 6 | 46 | 1.722982 | 1.722988 | 24 |
| 37 | 151 | 7 | 16 | 2.282334 | 2.282873 | 27 |
| 38 | 117 | 7 | 19 | 1.879262 | 1.879786 | 23 |
| 39 | 118 | 7 | 25 | 1.888760 | 1.889246 | 23 |
| 40 | 56 | 7 | 32 | 1.917060 | 1.917769 | 23 |
| 41 | 119 | 7 | 38 | 1.906059 | 1.906783 | 23 |
| 42 | 58 | 7 | 47 | 1.858139 | 1.859954 | 23 |
| 43 | 167 | 8 | 14 | 2.385020 | 2.385691 | 27 |
| 44 | 150 | 8 | 17 | 1.936826 | 1.937212 | 25 |
| 45 | 149 | 8 | 26 | 1.934012 | 1.934412 | 23 |
| 46 | 166 | 8 | 30 | 1.948085 | 1.948731 | 25 |
| 47 | 148 | 8 | 37 | 1.943983 | 1.944598 | 23 |
| 48 | 116 | 8 | 48 | 1.723222 | 1.723228 | 23 |
| 49 | 179 | 9 | 14 | 2.364258 | 2.364921 | 27 |
| 50 | 59 | 9 | 19 | 1.981683 | 1.982014 | 25 |
| 51 | 169 | 9 | 23 | 1.928850 | 1.929226 | 23 |
| 52 | 138 | 9 | 30 | 1.933246 | 1.933877 | 23 |
| 53 | 181 | 9 | 36 | 1.927268 | 1.927827 | 23 |
| 54 | 140 | 9 | 49 | 1.722202 | 1.722204 | 21 |
| 55 | 64 | 10 | 16 | 2.433122 | 2.433659 | 27 |
| 56 | 139 | 10 | 17 | 1.924719 | 1.925071 | 23 |
| 57 | 174 | 10 | 24 | 1.930689 | 1.931102 | 25 |
| 58 | 178 | 10 | 32 | 1.952039 | 1.952458 | 25 |
| 59 | 62 | 10 | 35 | 1.937304 | 1.937965 | 26 |
| 60 | 141 | 10 | 50 | 1.721186 | 1.721188 | 20 |
| 61 | 162 | 11 | 13 | 2.424365 | 2.424908 | 27 |
| 62 | 175 | 11 | 20 | 1.929046 | 1.929402 | 23 |
| 63 | 163 | 11 | 22 | 1.927499 | 1.927889 | 26 |
| 64 | 136 | 11 | 29 | 1.949201 | 1.949594 | 23 |
| 65 | 176 | 11 | 33 | 1.940043 | 1.940646 | 23 |
| 66 | 157 | 11 | 51 | 1.721632 | 1.721637 | 22 |
| 67 | 115 | 12 | 15 | 2.363558 | 2.364211 | 27 |
| 68 | 137 | 12 | 18 | 1.972020 | 1.972362 | 23 |
| 69 | 161 | 12 | 21 | 1.932496 | 1.932867 | 23 |
| 70 | 158 | 12 | 31 | 1.933933 | 1.934555 | 23 |
| 71 | 164 | 12 | 34 | 1.934127 | 1.934737 | 25 |
| 72 | 156 | 12 | 52 | 1.722105 | 1.722109 | 20 |
| 73 | 145 | 13 | 53 | 1.650305 | 1.650365 | 25 |
| 74 | 170 | 14 | 53 | 1.638971 | 1.638970 | 20 |
| 75 | 182 | 15 | 53 | 1.639235 | 1.639238 | 20 |
| 76 | 171 | 16 | 53 | 1.651485 | 1.651514 | 22 |
| 77 | 142 | 21 | 23 | 3.231128 | 3.240418 | 35 |
| 78 | 130 | 25 | 27 | 3.209589 | 3.223972 | 35 |
| 79 | 121 | 26 | 28 | 3.221132 | 3.230420 | 35 |
| 80 | 183 | 45 | 55 | 0.981395 | 0.981664 | 17 |
| 81 | 177 | 47 | 54 | 0.981080 | 0.981352 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 58519.41 |
| System | 1845.12 |
| Elapsed | 61438.02 |
Report data
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