GENERAL INFO
| Title: | /SiMoW Si01Mo01W10O39-3H-iso-36288000 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114658 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3MoO39SiW10 |
| 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: | -5 |
| 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 | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.04 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.03 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.01 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.20 |
| System | 0.02 |
| Elapsed | 1.26 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -390.9534 | eV |
| Kinetic Energy | 408.8926 | eV |
| Coulomb (Steric+OrbInt) Energy | -52.9897 | eV |
| XC Energy | -398.9786 | eV |
| Solvation | -29.4874 | eV |
| Total Bonding Energy | -463.5165 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073892 |
| Orthogonalized Fragments: | 0.00044169340835 |
| SCF: | 0.00030785448167 |
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 |
|---|---|---|---|
| -0.03050368 | -2.80849607 | -1.96419798 | 3.42733925 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.99415283 | 2.52208297 | -1.78572985 | 11.69935879 | 10.71043529 | 6.29479404 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.508714 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.421 | 41.574 | 222.110 | 313.105 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 140.175 | 141.952 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 216.813 | 222.774 | |
| G (kJ.mol-1 // kcal.mol-1) | -44516.7 // -10639.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.105658 | -2.568793 | 2.521917 |
| Si | -0.058437 | -0.023382 | -0.010037 |
| W | 0.124966 | 2.472169 | -2.494488 |
| W | -0.109017 | 2.516918 | 2.522040 |
| W | 2.430239 | -2.563020 | 0.016547 |
| W | 2.526104 | 2.505396 | -0.097685 |
| W | -2.546293 | 2.494536 | 0.152937 |
| W | -2.577057 | -2.453395 | -0.119613 |
| W | -2.529922 | -0.133526 | -2.516553 |
| W | -2.504627 | 0.119628 | 2.588700 |
| W | 2.521473 | -0.182190 | 2.518198 |
| W | 2.581623 | 0.101466 | -2.543111 |
| O | 0.927058 | -0.974506 | 0.913483 |
| O | -1.115015 | -0.894547 | -0.899277 |
| O | 0.918766 | 0.919651 | -0.960817 |
| O | -0.949819 | 0.959802 | 0.993080 |
| O | -3.036413 | -1.131136 | 1.211889 |
| O | 3.055307 | -1.128662 | -1.128274 |
| O | -3.028198 | 1.136582 | -1.119343 |
| O | 2.988890 | 1.160704 | 1.169276 |
| O | 1.318772 | -1.225578 | -3.087900 |
| O | 1.122204 | 1.152714 | 2.982311 |
| O | -1.134042 | 1.067664 | -3.004860 |
| O | -1.160710 | -1.125551 | 3.053196 |
| O | -1.157247 | 2.948660 | -1.155852 |
| O | -1.182232 | -2.969579 | 1.181869 |
| O | 1.121403 | 3.022449 | 1.120176 |
| O | 1.156147 | -3.046756 | -1.165536 |
| O | 3.392311 | -1.513977 | 1.542774 |
| O | -3.523483 | -1.514874 | -1.481903 |
| O | 3.429860 | 1.523266 | -1.486820 |
| O | -3.438047 | 1.518117 | 1.550034 |
| O | 1.468641 | -1.497948 | 3.452068 |
| O | 1.533078 | 1.465529 | -3.424859 |
| O | -1.535385 | 1.563939 | 3.452506 |
| O | -1.815712 | -1.624831 | -3.517745 |
| O | -1.528136 | -3.496918 | -1.414881 |
| O | -1.521021 | 3.430218 | 1.503805 |
| O | 1.513190 | -3.431231 | 1.550204 |
| O | 1.514875 | 3.394506 | -1.530391 |
| O | -0.233090 | -3.750301 | 3.736517 |
| O | 3.845495 | -0.129705 | -3.712816 |
| O | -0.206244 | 3.654034 | -3.725176 |
| O | 0.224340 | 3.740001 | 3.713142 |
| O | 3.691155 | -3.747881 | -0.214414 |
| O | 3.713778 | 3.730327 | 0.224549 |
| O | -3.738244 | 3.713197 | -0.186424 |
| O | -3.787056 | -3.656719 | 0.225200 |
| O | -3.753958 | 0.311984 | -3.670195 |
| O | -3.713753 | -0.179773 | 3.800513 |
| O | 3.699019 | 0.178498 | 3.745551 |
| H | -1.514386 | -2.359355 | -2.917899 |
| H | -0.542904 | -3.336603 | -1.297425 |
| H | 1.092297 | -1.932217 | -2.405886 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 81 |
| 3,+1 | 39 |
| 3,+3 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.105658 | -2.568793 | 2.521917 | 0.1240649E+06 |
| 2 | -0.058437 | -0.023382 | -0.010037 | 0.1943306E+04 |
| 3 | 0.124966 | 2.472169 | -2.494488 | 0.4361414E+07 |
| 4 | -0.109017 | 2.516918 | 2.522040 | 0.4361414E+07 |
| 5 | 2.430239 | -2.563020 | 0.016547 | 0.4361414E+07 |
| 6 | 2.526104 | 2.505396 | -0.097685 | 0.4361414E+07 |
| 7 | -2.546293 | 2.494536 | 0.152937 | 0.4361414E+07 |
| 8 | -2.577057 | -2.453395 | -0.119613 | 0.4361414E+07 |
| 9 | -2.529922 | -0.133526 | -2.516553 | 0.4361414E+07 |
| 10 | -2.504627 | 0.119628 | 2.588700 | 0.4361414E+07 |
| 11 | 2.521473 | -0.182190 | 2.518198 | 0.4361414E+07 |
| 12 | 2.581623 | 0.101466 | -2.543111 | 0.4361415E+07 |
| 13 | 0.927058 | -0.974506 | 0.913483 | 0.3186719E+03 |
| 14 | -1.115015 | -0.894547 | -0.899277 | 0.3186370E+03 |
| 15 | 0.918766 | 0.919651 | -0.960817 | 0.3186663E+03 |
| 16 | -0.949819 | 0.959802 | 0.993080 | 0.3186619E+03 |
| 17 | -3.036413 | -1.131136 | 1.211889 | 0.3188849E+03 |
| 18 | 3.055307 | -1.128662 | -1.128274 | 0.3188587E+03 |
| 19 | -3.028198 | 1.136582 | -1.119343 | 0.3188869E+03 |
| 20 | 2.988890 | 1.160704 | 1.169276 | 0.3188708E+03 |
| 21 | 1.318772 | -1.225578 | -3.087900 | 0.3187389E+03 |
| 22 | 1.122204 | 1.152714 | 2.982311 | 0.3188890E+03 |
| 23 | -1.134042 | 1.067664 | -3.004860 | 0.3188798E+03 |
| 24 | -1.160710 | -1.125551 | 3.053196 | 0.3189471E+03 |
| 25 | -1.157247 | 2.948660 | -1.155852 | 0.3188760E+03 |
| 26 | -1.182232 | -2.969579 | 1.181869 | 0.3189628E+03 |
| 27 | 1.121403 | 3.022449 | 1.120176 | 0.3188764E+03 |
| 28 | 1.156147 | -3.046756 | -1.165536 | 0.3191323E+03 |
| 29 | 3.392311 | -1.513977 | 1.542774 | 0.3190171E+03 |
| 30 | -3.523483 | -1.514874 | -1.481903 | 0.3189789E+03 |
| 31 | 3.429860 | 1.523266 | -1.486820 | 0.3189696E+03 |
| 32 | -3.438047 | 1.518117 | 1.550034 | 0.3189684E+03 |
| 33 | 1.468641 | -1.497948 | 3.452068 | 0.3190226E+03 |
| 34 | 1.533078 | 1.465529 | -3.424859 | 0.3189655E+03 |
| 35 | -1.535385 | 1.563939 | 3.452506 | 0.3189661E+03 |
| 36 | -1.815712 | -1.624831 | -3.517745 | 0.3187436E+03 |
| 37 | -1.528136 | -3.496918 | -1.414881 | 0.3187314E+03 |
| 38 | -1.521021 | 3.430218 | 1.503805 | 0.3189709E+03 |
| 39 | 1.513190 | -3.431231 | 1.550204 | 0.3190356E+03 |
| 40 | 1.514875 | 3.394506 | -1.530391 | 0.3189700E+03 |
| 41 | -0.233090 | -3.750301 | 3.736517 | 0.3194747E+03 |
| 42 | 3.845495 | -0.129705 | -3.712816 | 0.3193243E+03 |
| 43 | -0.206244 | 3.654034 | -3.725176 | 0.3193389E+03 |
| 44 | 0.224340 | 3.740001 | 3.713142 | 0.3193268E+03 |
| 45 | 3.691155 | -3.747881 | -0.214414 | 0.3192977E+03 |
| 46 | 3.713778 | 3.730327 | 0.224549 | 0.3193368E+03 |
| 47 | -3.738244 | 3.713197 | -0.186424 | 0.3193327E+03 |
| 48 | -3.787056 | -3.656719 | 0.225200 | 0.3193302E+03 |
| 49 | -3.753958 | 0.311984 | -3.670195 | 0.3193309E+03 |
| 50 | -3.713753 | -0.179773 | 3.800513 | 0.3193332E+03 |
| 51 | 3.699019 | 0.178498 | 3.745551 | 0.3193276E+03 |
| 52 | -1.514386 | -2.359355 | -2.917899 | 0.4444308E+00 |
| 53 | -0.542904 | -3.336603 | -1.297425 | 0.4322573E+00 |
| 54 | 1.092297 | -1.932217 | -2.405886 | 0.4280836E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.832045 | -2.711575 | 0.570208 | 0.1276894E+00 | 0.5379929E+00 | 0.9087109E+00 | 0.4147260E+01 | 0.1624332E-01 | 0.1826320E+00 | -0.2307658E+00 | -0.4813378E-01 |
| 56 | -1.808351 | -1.636978 | -0.502074 | 0.6417743E-01 | 0.2513685E+00 | 0.1743128E+00 | 0.2820154E+01 | 0.1672633E-01 | 0.7143216E-01 | -0.8002220E-01 | -0.8590040E-02 |
| 58 | -1.550150 | -2.727606 | -2.380601 | 0.3081278E-01 | 0.9288248E-01 | 0.3568360E-01 | 0.2246799E+01 | 0.3210891E-01 | 0.2417576E-01 | -0.2513089E-01 | -0.9551377E-03 |
| 60 | -1.998971 | -2.992274 | -0.795622 | 0.1385345E+00 | 0.5101959E+00 | 0.9637703E+00 | 0.5009634E+01 | 0.9855935E-01 | 0.1915283E+00 | -0.2555076E+00 | -0.6397929E-01 |
| 73 | -0.543438 | 1.721580 | -2.751090 | 0.1347997E+00 | 0.5698648E+00 | 0.1023127E+01 | 0.4285380E+01 | 0.1049903E-01 | 0.1967311E+00 | -0.2509960E+00 | -0.5426489E-01 |
| 75 | 2.012245 | 0.827002 | -2.995191 | 0.1465879E+00 | 0.5777878E+00 | 0.1149248E+01 | 0.4860431E+01 | 0.3857641E-01 | 0.2133104E+00 | -0.2821738E+00 | -0.6886343E-01 |
| 79 | -0.867655 | 1.999676 | 2.999542 | 0.1400849E+00 | 0.5528060E+00 | 0.1039624E+01 | 0.4710054E+01 | 0.3877114E-01 | 0.2006238E+00 | -0.2630460E+00 | -0.6242225E-01 |
| 81 | 0.343476 | 0.367178 | -0.403140 | 0.1370482E+00 | 0.7187279E+00 | 0.1581396E+01 | 0.3492778E+01 | 0.4495440E-02 | 0.2243862E+00 | -0.2690904E+00 | -0.4470423E-01 |
| 82 | 1.690037 | -0.569307 | 1.684103 | 0.4848959E-01 | 0.1849395E+00 | 0.8717693E-01 | 0.2402505E+01 | 0.1519846E-01 | 0.4933650E-01 | -0.5243813E-01 | -0.3101630E-02 |
| 90 | 1.689489 | 1.682484 | -0.524002 | 0.4658235E-01 | 0.1749773E+00 | 0.7768737E-01 | 0.2375020E+01 | 0.7990586E-02 | 0.4647848E-01 | -0.4921265E-01 | -0.2734164E-02 |
| 93 | 0.871169 | 1.925111 | -2.971717 | 0.1353285E+00 | 0.5343032E+00 | 0.9627556E+00 | 0.4600524E+01 | 0.3651035E-01 | 0.1914703E+00 | -0.2493648E+00 | -0.5789451E-01 |
| 94 | 1.936562 | -3.004831 | 0.831749 | 0.1282599E+00 | 0.5007691E+00 | 0.8550197E+00 | 0.4488766E+01 | 0.2509286E-01 | 0.1771213E+00 | -0.2290503E+00 | -0.5192904E-01 |
| 100 | 2.938844 | 0.037701 | -0.006283 | 0.5597835E-02 | 0.2274594E-01 | 0.7117937E-03 | 0.5346580E+00 | 0.3697224E+01 | 0.4297711E-02 | -0.2908936E-02 | 0.1388774E-02 |
| 101 | 3.265174 | -0.022944 | -3.175863 | 0.2438606E+00 | 0.8941250E+00 | 0.3210922E+01 | 0.7335860E+01 | 0.3223562E-02 | 0.4223198E+00 | -0.6211084E+00 | -0.1987886E+00 |
| 103 | -1.988735 | 2.975874 | 0.870883 | 0.1454897E+00 | 0.5745908E+00 | 0.1127699E+01 | 0.4826602E+01 | 0.4385581E-01 | 0.2113202E+00 | -0.2789927E+00 | -0.6767248E-01 |
| 104 | -0.858458 | 2.984471 | 1.969924 | 0.1354361E+00 | 0.5323960E+00 | 0.9609903E+00 | 0.4623129E+01 | 0.3213979E-01 | 0.1912883E+00 | -0.2494776E+00 | -0.5818931E-01 |
| 107 | 1.719816 | 0.506624 | -1.721492 | 0.4435716E-01 | 0.1665332E+00 | 0.6905265E-01 | 0.2299951E+01 | 0.1392523E-01 | 0.4371463E-01 | -0.4579595E-01 | -0.2081327E-02 |
| 109 | 0.515976 | 1.661294 | -1.693853 | 0.5803511E-01 | 0.2238455E+00 | 0.1354421E+00 | 0.2678034E+01 | 0.8263252E-02 | 0.6228534E-01 | -0.6860929E-01 | -0.6323954E-02 |
| 110 | 0.548301 | 1.784393 | 2.751619 | 0.1573441E+00 | 0.6617842E+00 | 0.1418846E+01 | 0.4775083E+01 | 0.1685367E-01 | 0.2419671E+00 | -0.3184882E+00 | -0.7652109E-01 |
| 112 | 0.865628 | 2.946335 | -1.970312 | 0.1490510E+00 | 0.5886003E+00 | 0.1190218E+01 | 0.4905509E+01 | 0.4978926E-01 | 0.2184077E+00 | -0.2896654E+00 | -0.7125764E-01 |
| 114 | 1.977129 | 2.960293 | -0.857013 | 0.1350045E+00 | 0.5326859E+00 | 0.9586211E+00 | 0.4596093E+01 | 0.2892900E-01 | 0.1907924E+00 | -0.2484133E+00 | -0.5762093E-01 |
| 115 | 1.773913 | 2.764592 | 0.551215 | 0.1435693E+00 | 0.6063359E+00 | 0.1169763E+01 | 0.4473722E+01 | 0.8907202E-02 | 0.2140801E+00 | -0.2765762E+00 | -0.6249611E-01 |
| 116 | 3.015729 | 0.854919 | -1.970331 | 0.1351091E+00 | 0.5457586E+00 | 0.9807021E+00 | 0.4491798E+01 | 0.2638302E-01 | 0.1931030E+00 | -0.2497663E+00 | -0.5666334E-01 |
| 118 | 2.990421 | 1.971240 | -0.837784 | 0.1489754E+00 | 0.5911204E+00 | 0.1195539E+01 | 0.4880466E+01 | 0.3744110E-01 | 0.2187260E+00 | -0.2896720E+00 | -0.7094593E-01 |
| 119 | -1.787243 | -0.509292 | -1.669841 | 0.6334905E-01 | 0.2480785E+00 | 0.1700191E+00 | 0.2796345E+01 | 0.1679597E-01 | 0.7025114E-01 | -0.7848265E-01 | -0.8231506E-02 |
| 120 | -2.144275 | -0.937877 | -3.021954 | 0.1493871E+00 | 0.5676841E+00 | 0.1170354E+01 | 0.5105382E+01 | 0.1233032E+00 | 0.2153742E+00 | -0.2888274E+00 | -0.7345317E-01 |
| 121 | -3.040167 | -0.864004 | -1.956076 | 0.1277830E+00 | 0.4909216E+00 | 0.8338653E+00 | 0.4550470E+01 | 0.1306161E-01 | 0.1749004E+00 | -0.2270704E+00 | -0.5217002E-01 |
| 122 | 0.510112 | -1.741558 | 1.690237 | 0.4510358E-01 | 0.1771198E+00 | 0.7780749E-01 | 0.2223470E+01 | 0.4424765E-02 | 0.4592914E-01 | -0.4757834E-01 | -0.1649203E-02 |
| 125 | -2.772144 | -0.544374 | 1.850431 | 0.1420780E+00 | 0.5971967E+00 | 0.1140806E+01 | 0.4463824E+01 | 0.1041516E-01 | 0.2106070E+00 | -0.2719148E+00 | -0.6130781E-01 |
| 127 | -0.242057 | -1.413423 | -3.254618 | 0.5560257E-02 | 0.2167934E-01 | 0.8394483E-03 | 0.5547005E+00 | 0.1140330E+00 | 0.4114288E-02 | -0.2808740E-02 | 0.1305548E-02 |
| 129 | -1.581207 | -2.192692 | -3.051240 | 0.3200342E+00 | -0.1626539E+01 | 0.5683596E+01 | -0.6343700E+01 | 0.8937128E-03 | 0.1588383E+00 | -0.7243114E+00 | -0.5654731E+00 |
| 130 | 0.028484 | -1.974799 | -1.015953 | 0.7576553E-02 | 0.2893050E-01 | 0.1278859E-02 | 0.6961614E+00 | 0.1304648E+01 | 0.5660930E-02 | -0.4089234E-02 | 0.1571696E-02 |
| 131 | -0.558650 | -1.803665 | 2.785349 | 0.1158387E+00 | 0.4841365E+00 | 0.7154671E+00 | 0.3918036E+01 | 0.3644626E-02 | 0.1597254E+00 | -0.1984167E+00 | -0.3869130E-01 |
| 132 | -0.558855 | 2.709500 | -1.776837 | 0.1493250E+00 | 0.6316238E+00 | 0.1271711E+01 | 0.4585383E+01 | 0.1471092E-01 | 0.2259472E+00 | -0.2939884E+00 | -0.6804121E-01 |
| 133 | 0.007921 | 2.894617 | -0.038566 | 0.5863255E-02 | 0.2376643E-01 | 0.7853278E-03 | 0.5527733E+00 | 0.2795750E+01 | 0.4508466E-02 | -0.3075324E-02 | 0.1433142E-02 |
| 134 | 0.545424 | 2.770837 | 1.771524 | 0.1425863E+00 | 0.5995234E+00 | 0.1150516E+01 | 0.4473047E+01 | 0.8931018E-02 | 0.2116579E+00 | -0.2734349E+00 | -0.6177705E-01 |
| 135 | -0.052672 | 3.110790 | -3.159873 | 0.2432076E+00 | 0.9149954E+00 | 0.3256594E+01 | 0.7136571E+01 | 0.1767393E-02 | 0.4245797E+00 | -0.6204105E+00 | -0.1958308E+00 |
| 136 | 0.069851 | 3.177991 | 3.165825 | 0.2423841E+00 | 0.9071202E+00 | 0.3219433E+01 | 0.7157946E+01 | 0.2679277E-02 | 0.4217333E+00 | -0.6166865E+00 | -0.1949532E+00 |
| 138 | 1.909267 | -0.613829 | -2.805568 | 0.1568596E+00 | 0.6018139E+00 | 0.1312155E+01 | 0.5223996E+01 | 0.1126063E+00 | 0.2312970E+00 | -0.3121406E+00 | -0.8084356E-01 |
| 139 | 1.949017 | -0.881024 | 2.999682 | 0.1491268E+00 | 0.5852899E+00 | 0.1188351E+01 | 0.4937438E+01 | 0.4224945E-01 | 0.2179580E+00 | -0.2895936E+00 | -0.7163555E-01 |
| 142 | 0.201032 | -1.140560 | -1.862824 | 0.5766947E-02 | 0.2254471E-01 | 0.7382329E-03 | 0.5668634E+00 | 0.5660197E+00 | 0.4289943E-02 | -0.2943707E-02 | 0.1346236E-02 |
| 143 | 2.815689 | -0.555639 | -1.786994 | 0.1426038E+00 | 0.5912350E+00 | 0.1133644E+01 | 0.4536680E+01 | 0.1602615E-01 | 0.2102993E+00 | -0.2727899E+00 | -0.6249059E-01 |
| 144 | 2.972726 | -0.894167 | 1.985531 | 0.1743124E+00 | 0.6813675E+00 | 0.1655964E+01 | 0.5501051E+01 | 0.5733216E-01 | 0.2697378E+00 | -0.3691337E+00 | -0.9939594E-01 |
| 145 | 3.157992 | 0.012048 | 3.181769 | 0.2429347E+00 | 0.9006607E+00 | 0.3215388E+01 | 0.7236598E+01 | 0.3376676E-02 | 0.4216818E+00 | -0.6181983E+00 | -0.1965166E+00 |
| 146 | -3.190570 | 3.153527 | -0.029413 | 0.2433375E+00 | 0.9053657E+00 | 0.3232702E+01 | 0.7218895E+01 | 0.2418453E-02 | 0.4232168E+00 | -0.6200921E+00 | -0.1968754E+00 |
| 147 | -1.715559 | 1.694382 | 0.567219 | 0.5216388E-01 | 0.1994003E+00 | 0.1036070E+00 | 0.2516733E+01 | 0.9204252E-02 | 0.5414327E-01 | -0.5843647E-01 | -0.4293196E-02 |
| 148 | -0.423768 | 0.383290 | 0.404868 | 0.1349341E+00 | 0.7043407E+00 | 0.1521089E+01 | 0.3472959E+01 | 0.3294235E-02 | 0.2193129E+00 | -0.2625406E+00 | -0.4322771E-01 |
| 149 | -1.696989 | 0.535157 | 1.757072 | 0.5061202E-01 | 0.1925949E+00 | 0.9608623E-01 | 0.2477752E+01 | 0.9054076E-02 | 0.5198258E-01 | -0.5581644E-01 | -0.3833857E-02 |
| 150 | 0.823812 | -1.990604 | 2.992480 | 0.1269576E+00 | 0.4976044E+00 | 0.8210576E+00 | 0.4441127E+01 | 0.4374500E-01 | 0.1750143E+00 | -0.2256274E+00 | -0.5061316E-01 |
| 152 | 2.748444 | -1.795509 | -0.592121 | 0.1406305E+00 | 0.5840369E+00 | 0.1103967E+01 | 0.4487164E+01 | 0.1040314E-01 | 0.2065341E+00 | -0.2670589E+00 | -0.6052482E-01 |
| 153 | 2.921533 | -1.998933 | 0.820783 | 0.1001027E+00 | 0.3992805E+00 | 0.4975251E+00 | 0.3724585E+01 | 0.1624775E-02 | 0.1285115E+00 | -0.1572029E+00 | -0.2869137E-01 |
| 154 | 1.774969 | 0.524751 | 2.749172 | 0.1236063E+00 | 0.5228969E+00 | 0.8454686E+00 | 0.4042016E+01 | 0.1213241E-01 | 0.1752144E+00 | -0.2197046E+00 | -0.4449017E-01 |
| 155 | -2.982649 | 0.860932 | 2.025564 | 0.1316061E+00 | 0.5198205E+00 | 0.9050849E+00 | 0.4513911E+01 | 0.3058620E-01 | 0.1844044E+00 | -0.2388536E+00 | -0.5444927E-01 |
| 156 | -2.787039 | 1.765048 | -0.523528 | 0.1462883E+00 | 0.6172749E+00 | 0.1213063E+01 | 0.4534026E+01 | 0.1492007E-01 | 0.2194933E+00 | -0.2846680E+00 | -0.6517461E-01 |
| 157 | -3.004587 | 1.963247 | 0.896750 | 0.1503328E+00 | 0.5896559E+00 | 0.1206293E+01 | 0.4967115E+01 | 0.4537686E-01 | 0.2203130E+00 | -0.2932121E+00 | -0.7289905E-01 |
| 158 | -2.781300 | 0.539618 | -1.768950 | 0.1355320E+00 | 0.5753187E+00 | 0.1039962E+01 | 0.4283259E+01 | 0.8196539E-02 | 0.1985631E+00 | -0.2532965E+00 | -0.5473339E-01 |
| 159 | -0.762421 | -3.370126 | -1.322025 | 0.3115388E+00 | -0.1595030E+01 | 0.5400840E+01 | -0.6185356E+01 | 0.3260312E-02 | 0.1452378E+00 | -0.6892331E+00 | -0.5439953E+00 |
| 160 | 3.111640 | -3.203559 | -0.106945 | 0.2386322E+00 | 0.8896254E+00 | 0.3106724E+01 | 0.7111391E+01 | 0.1205167E-01 | 0.4118740E+00 | -0.6013416E+00 | -0.1894676E+00 |
| 162 | -0.525937 | 1.705365 | 1.723690 | 0.5557877E-01 | 0.2153799E+00 | 0.1231137E+00 | 0.2589741E+01 | 0.1066792E-01 | 0.5913739E-01 | -0.6442982E-01 | -0.5292427E-02 |
| 163 | 3.168412 | 3.167981 | 0.075602 | 0.2445684E+00 | 0.9012944E+00 | 0.3245296E+01 | 0.7312744E+01 | 0.1410042E-02 | 0.4248380E+00 | -0.6243525E+00 | -0.1995144E+00 |
| 164 | -3.158441 | -0.041074 | 3.243885 | 0.2435195E+00 | 0.9033979E+00 | 0.3231726E+01 | 0.7243642E+01 | 0.2499240E-02 | 0.4232285E+00 | -0.6206074E+00 | -0.1973790E+00 |
| 165 | -2.804574 | -1.746490 | 0.590697 | 0.1427760E+00 | 0.5992364E+00 | 0.1150688E+01 | 0.4485114E+01 | 0.1194002E-01 | 0.2118579E+00 | -0.2739067E+00 | -0.6204878E-01 |
| 167 | 0.348258 | -0.416939 | 0.371642 | 0.1391994E+00 | 0.7363675E+00 | 0.1652437E+01 | 0.3498760E+01 | 0.3336174E-02 | 0.2300768E+00 | -0.2760617E+00 | -0.4598491E-01 |
| 168 | 0.850047 | -3.005268 | 1.995601 | 0.1443425E+00 | 0.5650039E+00 | 0.1085968E+01 | 0.4844165E+01 | 0.6853741E-01 | 0.2082078E+00 | -0.2751647E+00 | -0.6695685E-01 |
| 169 | -1.803945 | 2.720983 | -0.540436 | 0.1323129E+00 | 0.5567899E+00 | 0.9770305E+00 | 0.4251986E+01 | 0.9990551E-02 | 0.1914426E+00 | -0.2436878E+00 | -0.5224514E-01 |
| 170 | -1.783408 | -0.547175 | 2.818986 | 0.1591745E+00 | 0.6669534E+00 | 0.1447511E+01 | 0.4830291E+01 | 0.2234064E-01 | 0.2453914E+00 | -0.3240444E+00 | -0.7865301E-01 |
| 171 | 2.756871 | 1.783931 | 0.578029 | 0.1527865E+00 | 0.6466351E+00 | 0.1341461E+01 | 0.4653313E+01 | 0.1385950E-01 | 0.2331473E+00 | -0.3046359E+00 | -0.7148856E-01 |
| 172 | -3.191670 | 0.106039 | -3.139401 | 0.2417709E+00 | 0.9213660E+00 | 0.3248021E+01 | 0.7017584E+01 | 0.4261975E-02 | 0.4229678E+00 | -0.6155940E+00 | -0.1926263E+00 |
| 173 | -1.781855 | 0.507831 | -2.761197 | 0.1525675E+00 | 0.6435997E+00 | 0.1337017E+01 | 0.4664093E+01 | 0.1404398E-01 | 0.2323420E+00 | -0.3037841E+00 | -0.7144207E-01 |
| 174 | -1.978456 | 0.887893 | 3.030526 | 0.1434785E+00 | 0.5664610E+00 | 0.1094325E+01 | 0.4783595E+01 | 0.4201710E-01 | 0.2073152E+00 | -0.2730151E+00 | -0.6569991E-01 |
| 175 | 1.134574 | -2.288995 | -1.988300 | 0.4892798E-01 | 0.1290347E+00 | 0.9948091E-01 | 0.3495442E+01 | 0.1565089E-01 | 0.4029884E-01 | -0.4833900E-01 | -0.8040164E-02 |
| 176 | 1.143386 | -1.772917 | -2.557078 | 0.3059977E+00 | -0.1522868E+01 | 0.5162630E+01 | -0.6287543E+01 | 0.3141821E-02 | 0.1451511E+00 | -0.6710193E+00 | -0.5258682E+00 |
| 177 | 1.649157 | -1.733720 | 0.462772 | 0.5251360E-01 | 0.1991882E+00 | 0.1055065E+00 | 0.2547627E+01 | 0.9287709E-02 | 0.5434209E-01 | -0.5888713E-01 | -0.4545039E-02 |
| 178 | -0.499768 | -0.382248 | -0.377544 | 0.1452104E+00 | 0.7955261E+00 | 0.1871083E+01 | 0.3475000E+01 | 0.2816193E-01 | 0.2477732E+00 | -0.2966649E+00 | -0.4889171E-01 |
| 179 | 2.753580 | 0.531394 | 1.797999 | 0.1326490E+00 | 0.5594770E+00 | 0.9876854E+00 | 0.4249499E+01 | 0.1040187E-01 | 0.1923086E+00 | -0.2447479E+00 | -0.5243930E-01 |
| 180 | 0.022477 | -3.233309 | -1.254283 | 0.4076320E-01 | 0.1177958E+00 | 0.7218882E-01 | 0.2824428E+01 | 0.2624764E-02 | 0.3349537E-01 | -0.3754180E-01 | -0.4046422E-02 |
| 181 | -0.074345 | -3.199981 | 3.171182 | 0.2327586E+00 | 0.8528613E+00 | 0.2905919E+01 | 0.7116136E+01 | 0.2453181E-02 | 0.3950217E+00 | -0.5768281E+00 | -0.1818064E+00 |
| 182 | 1.740486 | -2.816844 | -0.615670 | 0.2039670E+00 | 0.8017311E+00 | 0.2317408E+01 | 0.6074598E+01 | 0.3537203E-02 | 0.3365466E+00 | -0.4726604E+00 | -0.1361138E+00 |
| 183 | -0.577153 | -2.760979 | 1.809868 | 0.1450385E+00 | 0.6108635E+00 | 0.1173445E+01 | 0.4516559E+01 | 0.2677279E-01 | 0.2167690E+00 | -0.2808221E+00 | -0.6405310E-01 |
| 184 | -3.064993 | -1.942828 | -0.847813 | 0.1572372E+00 | 0.6208254E+00 | 0.1337661E+01 | 0.5084357E+01 | 0.7178248E-01 | 0.2349916E+00 | -0.3147769E+00 | -0.7978529E-01 |
| 185 | -3.230747 | -3.103582 | 0.065002 | 0.2411678E+00 | 0.9206396E+00 | 0.3236605E+01 | 0.6993949E+01 | 0.1622031E-02 | 0.4217277E+00 | -0.6132955E+00 | -0.1915678E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -0.556496 | 0.500248 | -1.647667 | 0.9451280E-02 | 0.3854638E-01 | 0.1139022E-02 | 0.7552904E+00 | -0.1404127E+01 | 0.7637467E-02 | -0.5638340E-02 | 0.1999127E-02 |
| 59 | -2.154937 | -2.143707 | -2.027392 | 0.1189626E-01 | 0.5193617E-01 | 0.1749963E-02 | 0.8225468E+00 | -0.1242491E+01 | 0.1043603E-01 | -0.7888008E-02 | 0.2548017E-02 |
| 62 | -1.740288 | -0.449317 | 0.607592 | 0.9528017E-02 | 0.3851171E-01 | 0.1124997E-02 | 0.7662278E+00 | -0.1393063E+01 | 0.7648149E-02 | -0.5668371E-02 | 0.1979778E-02 |
| 63 | 0.087984 | -2.915694 | 0.120545 | 0.5271230E-02 | 0.2134380E-01 | 0.5193558E-03 | 0.5154596E+00 | -0.2936851E+01 | 0.4015711E-02 | -0.2695472E-02 | 0.1320239E-02 |
| 64 | -1.758644 | -1.719589 | 1.790145 | 0.1216380E-01 | 0.6106875E-01 | 0.2487081E-02 | 0.7259546E+00 | -0.1253510E+01 | 0.1202534E-01 | -0.8783490E-02 | 0.3241848E-02 |
| 66 | -1.587482 | -1.943933 | -1.904742 | 0.1131136E-01 | 0.4943597E-01 | 0.1480345E-02 | 0.7945017E+00 | -0.1160912E+01 | 0.9875868E-02 | -0.7392744E-02 | 0.2483124E-02 |
| 70 | -1.746083 | 1.680450 | -1.743278 | 0.1202941E-01 | 0.5992105E-01 | 0.2391958E-02 | 0.7262855E+00 | -0.1247431E+01 | 0.1180017E-01 | -0.8620069E-02 | 0.3180096E-02 |
| 71 | -0.547748 | 1.636689 | -0.496421 | 0.9277498E-02 | 0.3689643E-01 | 0.1049003E-02 | 0.7650332E+00 | -0.1409077E+01 | 0.7325530E-02 | -0.5426952E-02 | 0.1898578E-02 |
| 72 | -1.255702 | 1.214640 | 2.206350 | 0.2929188E-01 | 0.1133827E+00 | 0.1781301E-01 | 0.1691655E+01 | -0.4222718E+01 | 0.2688896E-01 | -0.2543225E-01 | 0.1456709E-02 |
| 74 | 0.153667 | 2.881835 | -0.181695 | 0.5835209E-02 | 0.2424957E-01 | 0.6693557E-03 | 0.5374481E+00 | -0.3022348E+01 | 0.4584632E-02 | -0.3106871E-02 | 0.1477761E-02 |
| 76 | -0.205209 | 2.890493 | 0.173658 | 0.5784269E-02 | 0.2420515E-01 | 0.6277924E-03 | 0.5306232E+00 | -0.2298080E+01 | 0.4569350E-02 | -0.3087413E-02 | 0.1481937E-02 |
| 77 | -1.232594 | 2.175335 | 1.234690 | 0.2980018E-01 | 0.1166740E+00 | 0.1901365E-01 | 0.1691755E+01 | -0.4519314E+01 | 0.2766998E-01 | -0.2617147E-01 | 0.1498507E-02 |
| 78 | 1.719019 | 1.754772 | 1.730643 | 0.1229859E-01 | 0.6160628E-01 | 0.2535600E-02 | 0.7329597E+00 | -0.1256434E+01 | 0.1214917E-01 | -0.8896767E-02 | 0.3252402E-02 |
| 80 | 0.499756 | 1.675527 | 0.495527 | 0.8699659E-02 | 0.3483952E-01 | 0.9136344E-03 | 0.7278548E+00 | -0.1385271E+01 | 0.6863175E-02 | -0.5016469E-02 | 0.1846705E-02 |
| 83 | 0.520759 | 0.470017 | 1.667687 | 0.8877454E-02 | 0.3576424E-01 | 0.9725917E-03 | 0.7333506E+00 | -0.1395655E+01 | 0.7053528E-02 | -0.5165997E-02 | 0.1887531E-02 |
| 84 | -0.512808 | -0.544018 | 1.698060 | 0.8511861E-02 | 0.3360510E-01 | 0.8698682E-03 | 0.7276382E+00 | -0.1408181E+01 | 0.6619698E-02 | -0.4838121E-02 | 0.1781577E-02 |
| 87 | 0.393405 | -0.787628 | -1.754260 | 0.5497507E-02 | 0.2152268E-01 | 0.4564846E-03 | 0.5482683E+00 | -0.1825565E+01 | 0.4078788E-02 | -0.2776907E-02 | 0.1301882E-02 |
| 89 | 1.315092 | 1.091797 | -2.166452 | 0.2861913E-01 | 0.1109006E+00 | 0.1680228E-01 | 0.1663821E+01 | -0.3913285E+01 | 0.2617171E-01 | -0.2461828E-01 | 0.1553435E-02 |
| 91 | 1.679254 | -0.517648 | -0.538868 | 0.8601288E-02 | 0.3440604E-01 | 0.8838783E-03 | 0.7231876E+00 | -0.1376769E+01 | 0.6771091E-02 | -0.4940672E-02 | 0.1830419E-02 |
| 92 | 1.306017 | 2.136019 | -1.126555 | 0.2863550E-01 | 0.1088178E+00 | 0.1579644E-01 | 0.1697284E+01 | -0.3377005E+01 | 0.2583191E-01 | -0.2445938E-01 | 0.1372535E-02 |
| 95 | -0.159829 | -2.151031 | -1.063941 | 0.7472458E-02 | 0.2931673E-01 | 0.9957186E-03 | 0.6713311E+00 | -0.2543815E+01 | 0.5706173E-02 | -0.4083163E-02 | 0.1623009E-02 |
| 96 | 2.931173 | -0.164600 | 0.193090 | 0.5539708E-02 | 0.2298675E-01 | 0.5828421E-03 | 0.5199325E+00 | -0.2536068E+01 | 0.4329107E-02 | -0.2911526E-02 | 0.1417581E-02 |
| 97 | 1.857591 | -1.766275 | -1.724186 | 0.1441854E-01 | 0.6808222E-01 | 0.3503538E-02 | 0.8645326E+00 | -0.1387931E+01 | 0.1379951E-01 | -0.1057846E-01 | 0.3221048E-02 |
| 98 | 2.145670 | -1.344703 | 1.102330 | 0.2797855E-01 | 0.1076894E+00 | 0.1551814E-01 | 0.1649994E+01 | -0.3463785E+01 | 0.2535184E-01 | -0.2378134E-01 | 0.1570498E-02 |
| 99 | 0.180401 | -0.193614 | 2.943139 | 0.5654352E-02 | 0.2366562E-01 | 0.5756582E-03 | 0.5225566E+00 | -0.2002970E+01 | 0.4459546E-02 | -0.3002687E-02 | 0.1456859E-02 |
| 102 | -2.295705 | -1.147581 | -1.240778 | 0.3207410E-01 | 0.1266172E+00 | 0.2146809E-01 | 0.1762157E+01 | -0.3517522E+01 | 0.3039951E-01 | -0.2914471E-01 | 0.1254794E-02 |
| 108 | 1.662098 | 0.505975 | 0.513276 | 0.8391642E-02 | 0.3340026E-01 | 0.8446468E-03 | 0.7149488E+00 | -0.1390963E+01 | 0.6561688E-02 | -0.4773311E-02 | 0.1788377E-02 |
| 111 | -2.175557 | 1.182330 | 1.305683 | 0.2872904E-01 | 0.1103188E+00 | 0.1680350E-01 | 0.1683316E+01 | -0.4097857E+01 | 0.2612401E-01 | -0.2466834E-01 | 0.1455675E-02 |
| 113 | 2.934988 | 0.155450 | -0.125026 | 0.5583672E-02 | 0.2321380E-01 | 0.6364907E-03 | 0.5216751E+00 | -0.3753346E+01 | 0.4373553E-02 | -0.2943655E-02 | 0.1429898E-02 |
| 117 | 2.154757 | 1.162078 | -1.258535 | 0.2686997E-01 | 0.1032487E+00 | 0.1478061E-01 | 0.1608819E+01 | -0.4379424E+01 | 0.2412930E-01 | -0.2244643E-01 | 0.1682872E-02 |
| 123 | -0.323421 | -1.229804 | -2.518420 | 0.3933174E-02 | 0.1568991E-01 | 0.1743427E-03 | 0.4304256E+00 | -0.1283563E+01 | 0.2896374E-02 | -0.1870271E-02 | 0.1026103E-02 |
| 124 | -2.926589 | 0.146750 | 0.189453 | 0.5575012E-02 | 0.2319503E-01 | 0.6081682E-03 | 0.5207483E+00 | -0.2985256E+01 | 0.4369121E-02 | -0.2939484E-02 | 0.1429637E-02 |
| 128 | -0.582885 | -1.647333 | 0.533148 | 0.9077154E-02 | 0.3592140E-01 | 0.1013871E-02 | 0.7577212E+00 | -0.1430474E+01 | 0.7121000E-02 | -0.5261651E-02 | 0.1859350E-02 |
| 137 | 1.138103 | -2.188139 | 1.273289 | 0.2777997E-01 | 0.1088397E+00 | 0.1661789E-01 | 0.1613290E+01 | -0.4896382E+01 | 0.2545619E-01 | -0.2370247E-01 | 0.1753727E-02 |
| 140 | 1.114124 | -1.315551 | 2.158585 | 0.2633193E-01 | 0.1002396E+00 | 0.1344805E-01 | 0.1602181E+01 | -0.3505064E+01 | 0.2339835E-01 | -0.2173680E-01 | 0.1661549E-02 |
| 141 | 0.319748 | -1.743889 | -0.689797 | 0.7057740E-02 | 0.2710341E-01 | 0.7322712E-03 | 0.6602352E+00 | -0.1840760E+01 | 0.5262844E-02 | -0.3749836E-02 | 0.1513008E-02 |
| 151 | 0.262435 | -1.499588 | -1.647222 | 0.5524610E-02 | 0.2149966E-01 | 0.4868094E-03 | 0.5533725E+00 | -0.2081996E+01 | 0.4078998E-02 | -0.2783082E-02 | 0.1295917E-02 |
| 161 | -0.295817 | -0.562603 | -3.006956 | 0.3551190E-02 | 0.1403508E-01 | 0.1585044E-03 | 0.4058399E+00 | -0.1395557E+01 | 0.2576514E-02 | -0.1644257E-02 | 0.9322571E-03 |
| 166 | -1.732418 | 0.585971 | -0.416473 | 0.9927940E-02 | 0.4033969E-01 | 0.1232899E-02 | 0.7833921E+00 | -0.1391951E+01 | 0.8040023E-02 | -0.5995123E-02 | 0.2044899E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | 0.031903 | -0.062505 | 2.313749 | 0.4841550E-02 | 0.2001724E-01 | 0.1809412E-03 | 0.4769977E+00 | -0.3645921E+00 | 0.3734048E-02 | -0.2463785E-02 | 0.1270263E-02 |
| 65 | -1.810935 | -1.937229 | -1.891212 | 0.1120946E-01 | 0.4879115E-01 | 0.1065910E-02 | 0.7929510E+00 | -0.8183973E+00 | 0.9743899E-02 | -0.7290012E-02 | 0.2453888E-02 |
| 67 | -0.101554 | -2.315420 | -0.115637 | 0.4372484E-02 | 0.1782074E-01 | 0.1363193E-03 | 0.4520999E+00 | -0.2993936E+00 | 0.3305821E-02 | -0.2156458E-02 | 0.1149364E-02 |
| 68 | -1.112160 | -1.078318 | 1.157153 | 0.5144407E-02 | 0.2021224E-01 | 0.1437876E-03 | 0.5226660E+00 | -0.1028473E+00 | 0.3808884E-02 | -0.2564708E-02 | 0.1244176E-02 |
| 69 | -1.126549 | 1.091328 | -1.087960 | 0.5406665E-02 | 0.2151922E-01 | 0.1650475E-03 | 0.5333379E+00 | -0.1847989E+00 | 0.4064745E-02 | -0.2749686E-02 | 0.1315059E-02 |
| 85 | 0.894811 | -1.125535 | -1.225422 | 0.4327050E-02 | 0.1672963E-01 | 0.1275417E-03 | 0.4732747E+00 | -0.5691007E+00 | 0.3118177E-02 | -0.2053945E-02 | 0.1064231E-02 |
| 86 | -0.270986 | -0.580277 | -2.642944 | 0.3440327E-02 | 0.1372544E-01 | 0.1179997E-03 | 0.3936284E+00 | -0.6427897E+00 | 0.2512686E-02 | -0.1594013E-02 | 0.9186731E-03 |
| 88 | 1.082171 | 1.075017 | 1.070879 | 0.4908710E-02 | 0.1946872E-01 | 0.1335445E-03 | 0.5018279E+00 | -0.1326712E+00 | 0.3651867E-02 | -0.2436555E-02 | 0.1215312E-02 |
| 105 | -0.014555 | 2.290496 | 0.005326 | 0.4985725E-02 | 0.2074260E-01 | 0.1962374E-03 | 0.4833894E+00 | -0.2466333E+00 | 0.3874882E-02 | -0.2564113E-02 | 0.1310769E-02 |
| 106 | 2.306720 | 0.006624 | 0.004747 | 0.4672674E-02 | 0.1941306E-01 | 0.1686169E-03 | 0.4635840E+00 | -0.2526628E+00 | 0.3610492E-02 | -0.2367720E-02 | 0.1242772E-02 |
| 126 | -2.428187 | 0.094014 | 0.138815 | 0.5095363E-02 | 0.2152429E-01 | 0.2317134E-03 | 0.4830324E+00 | -0.1678348E+00 | 0.4020587E-02 | -0.2660102E-02 | 0.1360485E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 122 | 1 | 13 | 2.409048 | 2.409634 | 27 |
| 2 | 131 | 1 | 24 | 1.992208 | 1.992798 | 28 |
| 3 | 183 | 1 | 26 | 1.901320 | 1.901903 | 23 |
| 4 | 150 | 1 | 33 | 1.967133 | 1.967929 | 26 |
| 5 | 168 | 1 | 39 | 1.915508 | 1.916206 | 23 |
| 6 | 181 | 1 | 41 | 1.727995 | 1.728012 | 21 |
| 7 | 167 | 2 | 13 | 1.651885 | 1.651891 | 21 |
| 8 | 178 | 2 | 14 | 1.632799 | 1.632865 | 21 |
| 9 | 81 | 2 | 15 | 1.657775 | 1.657787 | 21 |
| 10 | 148 | 2 | 16 | 1.663568 | 1.663583 | 24 |
| 11 | 109 | 3 | 15 | 2.322192 | 2.322834 | 27 |
| 12 | 73 | 3 | 23 | 1.954025 | 1.954377 | 25 |
| 13 | 132 | 3 | 25 | 1.913912 | 1.914344 | 28 |
| 14 | 93 | 3 | 34 | 1.965120 | 1.965715 | 25 |
| 15 | 112 | 3 | 40 | 1.926665 | 1.927219 | 25 |
| 16 | 135 | 3 | 43 | 1.738131 | 1.738142 | 25 |
| 17 | 162 | 4 | 16 | 2.338649 | 2.339238 | 27 |
| 18 | 110 | 4 | 22 | 1.894415 | 1.894813 | 27 |
| 19 | 134 | 4 | 27 | 1.932542 | 1.932924 | 28 |
| 20 | 79 | 4 | 35 | 1.951528 | 1.952047 | 23 |
| 21 | 104 | 4 | 38 | 1.965877 | 1.966466 | 25 |
| 22 | 136 | 4 | 44 | 1.739477 | 1.739488 | 23 |
| 23 | 177 | 5 | 13 | 2.363773 | 2.364355 | 27 |
| 24 | 152 | 5 | 18 | 1.938739 | 1.939094 | 25 |
| 25 | 182 | 5 | 28 | 1.804059 | 1.804171 | 23 |
| 26 | 153 | 5 | 29 | 2.086970 | 2.087486 | 25 |
| 27 | 94 | 5 | 39 | 1.986674 | 1.987224 | 26 |
| 28 | 160 | 5 | 45 | 1.745608 | 1.745622 | 23 |
| 29 | 90 | 6 | 15 | 2.417255 | 2.417861 | 27 |
| 30 | 171 | 6 | 20 | 1.904614 | 1.904979 | 23 |
| 31 | 115 | 6 | 27 | 1.929692 | 1.930063 | 23 |
| 32 | 118 | 6 | 31 | 1.926409 | 1.926984 | 25 |
| 33 | 114 | 6 | 40 | 1.966151 | 1.966719 | 23 |
| 34 | 163 | 6 | 46 | 1.736336 | 1.736345 | 25 |
| 35 | 147 | 7 | 16 | 2.368538 | 2.369211 | 27 |
| 36 | 156 | 7 | 19 | 1.922230 | 1.922634 | 23 |
| 37 | 169 | 7 | 25 | 1.961786 | 1.962121 | 23 |
| 38 | 157 | 7 | 32 | 1.923668 | 1.924181 | 23 |
| 39 | 103 | 7 | 38 | 1.936887 | 1.937463 | 26 |
| 40 | 146 | 7 | 47 | 1.738116 | 1.738124 | 22 |
| 41 | 56 | 8 | 14 | 2.274961 | 2.275736 | 27 |
| 42 | 165 | 8 | 17 | 1.931909 | 1.932335 | 23 |
| 43 | 55 | 8 | 26 | 1.976319 | 1.976724 | 25 |
| 44 | 184 | 8 | 30 | 1.905879 | 1.906370 | 23 |
| 45 | 60 | 8 | 37 | 1.966443 | 1.967539 | 25 |
| 46 | 185 | 8 | 48 | 1.740972 | 1.740986 | 21 |
| 47 | 119 | 9 | 14 | 2.279626 | 2.280219 | 27 |
| 48 | 158 | 9 | 19 | 1.952856 | 1.953170 | 23 |
| 49 | 173 | 9 | 23 | 1.905198 | 1.905544 | 23 |
| 50 | 121 | 9 | 30 | 1.991429 | 1.991980 | 24 |
| 51 | 120 | 9 | 36 | 1.932996 | 1.934188 | 24 |
| 52 | 172 | 9 | 49 | 1.740010 | 1.740020 | 21 |
| 53 | 149 | 10 | 16 | 2.381034 | 2.381669 | 27 |
| 54 | 125 | 10 | 17 | 1.934637 | 1.935059 | 27 |
| 55 | 170 | 10 | 24 | 1.890063 | 1.890507 | 23 |
| 56 | 155 | 10 | 32 | 1.976328 | 1.976909 | 23 |
| 57 | 174 | 10 | 35 | 1.942067 | 1.942647 | 25 |
| 58 | 164 | 10 | 50 | 1.737849 | 1.737855 | 22 |
| 59 | 82 | 11 | 13 | 2.396881 | 2.397720 | 27 |
| 60 | 179 | 11 | 20 | 1.959957 | 1.960363 | 24 |
| 61 | 154 | 11 | 22 | 1.988799 | 1.989188 | 24 |
| 62 | 144 | 11 | 29 | 1.866406 | 1.866831 | 25 |
| 63 | 139 | 11 | 33 | 1.926600 | 1.927098 | 23 |
| 64 | 145 | 11 | 51 | 1.738708 | 1.738718 | 23 |
| 65 | 107 | 12 | 15 | 2.436837 | 2.437352 | 27 |
| 66 | 143 | 12 | 18 | 1.933742 | 1.934241 | 27 |
| 67 | 138 | 12 | 21 | 1.911187 | 1.912348 | 23 |
| 68 | 116 | 12 | 31 | 1.963866 | 1.964413 | 23 |
| 69 | 75 | 12 | 34 | 1.933286 | 1.933832 | 23 |
| 70 | 101 | 12 | 42 | 1.737534 | 1.737539 | 22 |
| 71 | 142 | 14 | 21 | 3.289829 | 3.335177 | 35 |
| 72 | 130 | 14 | 28 | 3.140235 | 3.141311 | 33 |
| 73 | 100 | 18 | 20 | 3.244124 | 3.250394 | 35 |
| 74 | 127 | 21 | 36 | 3.188911 | 3.192098 | 35 |
| 75 | 176 | 21 | 54 | 1.007856 | 1.007948 | 18 |
| 76 | 133 | 25 | 27 | 3.221490 | 3.228739 | 35 |
| 77 | 180 | 28 | 53 | 1.728636 | 1.729178 | 25 |
| 78 | 175 | 28 | 54 | 1.668754 | 1.672817 | 23 |
| 79 | 129 | 36 | 52 | 0.995057 | 0.995175 | 22 |
| 80 | 58 | 37 | 52 | 1.885021 | 1.894357 | 27 |
| 81 | 159 | 37 | 53 | 1.005076 | 1.005202 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 57100.44 |
| System | 1803.98 |
| Elapsed | 60212.94 |
Report data
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