GENERAL INFO
| Title: | /Nb Nb16O49-7H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115249 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H7Nb16O49 |
| 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: | -11 |
| 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 | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.03 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -388.7178 | eV |
| Kinetic Energy | 574.5875 | eV |
| Coulomb (Steric+OrbInt) Energy | -197.6603 | eV |
| XC Energy | -500.7441 | eV |
| Solvation | -117.5607 | eV |
| Total Bonding Energy | -630.0955 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000088687 |
| Orthogonalized Fragments: | 0.00055635652620 |
| SCF: | 0.00022195329068 |
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 |
|---|---|---|---|
| 24.38839796 | 161.81546316 | -38.69520126 | 168.15575123 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1087.13758710 | 173.21143684 | -375.03493207 | 210.91234130 | 234.23994537 | 876.22524580 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.175168 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.035 | 43.678 | 313.833 | 406.545 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 192.397 | 194.174 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 294.984 | 300.946 | |
| G (kJ.mol-1 // kcal.mol-1) | -60487.2 // -14456.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -3.474782 | 1.207216 | 1.145120 |
| O | 4.357956 | -6.140431 | -0.252643 |
| O | -8.373570 | -0.160378 | -0.187900 |
| O | 3.202604 | -2.480245 | 5.003533 |
| O | -0.415792 | -4.764045 | -0.851994 |
| O | 6.932018 | -5.649022 | 3.849360 |
| O | 1.485157 | -1.449886 | 3.184708 |
| O | 7.203888 | -6.739766 | -1.086588 |
| O | 5.276492 | -8.083250 | 4.393885 |
| O | 4.243176 | -5.241291 | 4.526829 |
| O | 6.016437 | -3.018579 | 4.165988 |
| O | -4.497243 | -0.918272 | -0.774998 |
| O | -7.781603 | -6.607762 | -0.391187 |
| O | 5.998145 | -3.980664 | -0.612502 |
| O | 6.107028 | -7.192343 | 1.658475 |
| O | -6.302709 | -2.596905 | 3.704426 |
| O | 6.850285 | -2.408249 | 1.610451 |
| O | -11.011534 | -1.621088 | 0.237948 |
| O | 7.823043 | -5.000052 | 1.259373 |
| O | -5.349471 | -4.806751 | -0.799781 |
| O | -7.614768 | -4.376413 | -2.383418 |
| O | 1.485939 | -5.962532 | 0.337109 |
| O | 3.227285 | -3.471011 | 0.204783 |
| O | -6.682346 | -2.471320 | -0.499406 |
| O | 8.952081 | -3.465794 | 3.556520 |
| O | 3.443264 | -6.764488 | 2.384433 |
| O | 5.732350 | 1.374445 | -1.554112 |
| O | -4.517568 | -2.796916 | 1.179396 |
| O | -5.907467 | -0.547689 | 1.399478 |
| O | 2.808141 | 0.965937 | -1.865731 |
| O | -2.824796 | -3.276585 | -1.177077 |
| O | 2.363641 | -4.054293 | 2.575245 |
| O | -9.152303 | -3.968537 | -0.077825 |
| O | -2.062302 | -4.206885 | 1.560636 |
| O | -5.312256 | -2.854729 | -2.905509 |
| O | -6.804263 | -0.569260 | -2.562805 |
| O | -8.434792 | -2.030009 | 1.784611 |
| O | 2.454133 | -0.647116 | 0.377585 |
| O | -3.377242 | -0.958102 | 3.047955 |
| O | 0.366920 | -2.553861 | 0.731163 |
| O | 5.061771 | -1.165515 | -0.429865 |
| O | -6.888981 | -4.422567 | 1.493329 |
| O | -6.153047 | 1.662806 | -0.770116 |
| O | -9.146568 | -2.033211 | -2.084086 |
| O | -7.801043 | -2.487587 | -4.697949 |
| O | 4.023506 | 1.861540 | 0.711004 |
| O | 4.056376 | -2.009425 | 2.233162 |
| O | -2.000423 | -1.310820 | 0.489747 |
| O | 5.084634 | -4.518097 | 1.946089 |
| Nb | 3.095395 | -5.448767 | 1.017885 |
| Nb | 4.181323 | -3.445471 | 3.808814 |
| Nb | 2.086863 | -2.381425 | 1.555623 |
| Nb | -3.911398 | -0.507918 | 1.168226 |
| Nb | -6.593864 | -2.564069 | 1.944915 |
| Nb | -6.511928 | -0.087760 | -0.711672 |
| Nb | 5.248605 | -2.725687 | 0.622737 |
| Nb | 5.241798 | -6.613996 | 3.368592 |
| Nb | -4.774018 | -3.024649 | -1.127839 |
| Nb | -7.412841 | -4.857312 | -0.444511 |
| Nb | 4.080680 | 0.644749 | -0.615377 |
| Nb | -9.290526 | -1.980916 | -0.078065 |
| Nb | 6.350518 | -5.852511 | 0.216676 |
| Nb | -1.373656 | -3.407659 | 0.130110 |
| Nb | -7.441083 | -2.483983 | -2.946257 |
| Nb | 7.362421 | -3.967837 | 2.898287 |
| H | 2.062849 | -1.686220 | 3.976231 |
| H | -2.957278 | -0.189784 | 3.482231 |
| H | 0.360780 | -5.266640 | -0.372164 |
| H | 1.708567 | -0.526594 | -0.243204 |
| H | 5.914286 | 0.917667 | -2.397945 |
| H | -1.268856 | -0.912563 | 1.002808 |
| H | -3.866164 | -3.430218 | 1.569432 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 72 |
| 3,-1 | 104 |
| 3,+1 | 42 |
| 3,+3 | 9 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -3.474782 | 1.207216 | 1.145120 | 0.3193106E+03 |
| 2 | 4.357956 | -6.140431 | -0.252643 | 0.3190065E+03 |
| 3 | -8.373570 | -0.160378 | -0.187900 | 0.3189932E+03 |
| 4 | 3.202604 | -2.480245 | 5.003533 | 0.3191749E+03 |
| 5 | -0.415792 | -4.764045 | -0.851994 | 0.3187520E+03 |
| 6 | 6.932018 | -5.649022 | 3.849360 | 0.3189846E+03 |
| 7 | 1.485157 | -1.449886 | 3.184708 | 0.3187783E+03 |
| 8 | 7.203888 | -6.739766 | -1.086588 | 0.3192177E+03 |
| 9 | 5.276492 | -8.083250 | 4.393885 | 0.3192169E+03 |
| 10 | 4.243176 | -5.241291 | 4.526829 | 0.3189968E+03 |
| 11 | 6.016437 | -3.018579 | 4.165988 | 0.3190086E+03 |
| 12 | -4.497243 | -0.918272 | -0.774998 | 0.3189011E+03 |
| 13 | -7.781603 | -6.607762 | -0.391187 | 0.3192286E+03 |
| 14 | 5.998145 | -3.980664 | -0.612502 | 0.3190246E+03 |
| 15 | 6.107028 | -7.192343 | 1.658475 | 0.3189851E+03 |
| 16 | -6.302709 | -2.596905 | 3.704426 | 0.3192528E+03 |
| 17 | 6.850285 | -2.408249 | 1.610451 | 0.3190263E+03 |
| 18 | -11.011534 | -1.621088 | 0.237948 | 0.3192309E+03 |
| 19 | 7.823043 | -5.000052 | 1.259373 | 0.3189826E+03 |
| 20 | -5.349471 | -4.806751 | -0.799781 | 0.3190443E+03 |
| 21 | -7.614768 | -4.376413 | -2.383418 | 0.3189836E+03 |
| 22 | 1.485939 | -5.962532 | 0.337109 | 0.3191231E+03 |
| 23 | 3.227285 | -3.471011 | 0.204783 | 0.3189206E+03 |
| 24 | -6.682346 | -2.471320 | -0.499406 | 0.3188711E+03 |
| 25 | 8.952081 | -3.465794 | 3.556520 | 0.3192191E+03 |
| 26 | 3.443264 | -6.764488 | 2.384433 | 0.3190006E+03 |
| 27 | 5.732350 | 1.374445 | -1.554112 | 0.3187026E+03 |
| 28 | -4.517568 | -2.796916 | 1.179396 | 0.3185433E+03 |
| 29 | -5.907467 | -0.547689 | 1.399478 | 0.3189036E+03 |
| 30 | 2.808141 | 0.965937 | -1.865731 | 0.3191769E+03 |
| 31 | -2.824796 | -3.276585 | -1.177077 | 0.3189688E+03 |
| 32 | 2.363641 | -4.054293 | 2.575245 | 0.3189690E+03 |
| 33 | -9.152303 | -3.968537 | -0.077825 | 0.3189868E+03 |
| 34 | -2.062302 | -4.206885 | 1.560636 | 0.3192850E+03 |
| 35 | -5.312256 | -2.854729 | -2.905509 | 0.3190808E+03 |
| 36 | -6.804263 | -0.569260 | -2.562805 | 0.3189946E+03 |
| 37 | -8.434792 | -2.030009 | 1.784611 | 0.3189974E+03 |
| 38 | 2.454133 | -0.647116 | 0.377585 | 0.3186681E+03 |
| 39 | -3.377242 | -0.958102 | 3.047955 | 0.3187907E+03 |
| 40 | 0.366920 | -2.553861 | 0.731163 | 0.3189494E+03 |
| 41 | 5.061771 | -1.165515 | -0.429865 | 0.3189644E+03 |
| 42 | -6.888981 | -4.422567 | 1.493329 | 0.3189929E+03 |
| 43 | -6.153047 | 1.662806 | -0.770116 | 0.3192498E+03 |
| 44 | -9.146568 | -2.033211 | -2.084086 | 0.3189855E+03 |
| 45 | -7.801043 | -2.487587 | -4.697949 | 0.3192317E+03 |
| 46 | 4.023506 | 1.861540 | 0.711004 | 0.3192018E+03 |
| 47 | 4.056376 | -2.009425 | 2.233162 | 0.3189139E+03 |
| 48 | -2.000423 | -1.310820 | 0.489747 | 0.3186435E+03 |
| 49 | 5.084634 | -4.518097 | 1.946089 | 0.3188284E+03 |
| 50 | 3.095395 | -5.448767 | 1.017885 | 0.1107181E+06 |
| 51 | 4.181323 | -3.445471 | 3.808814 | 0.1107180E+06 |
| 52 | 2.086863 | -2.381425 | 1.555623 | 0.1107182E+06 |
| 53 | -3.911398 | -0.507918 | 1.168226 | 0.1107179E+06 |
| 54 | -6.593864 | -2.564069 | 1.944915 | 0.1107179E+06 |
| 55 | -6.511928 | -0.087760 | -0.711672 | 0.1107179E+06 |
| 56 | 5.248605 | -2.725687 | 0.622737 | 0.1107182E+06 |
| 57 | 5.241798 | -6.613996 | 3.368592 | 0.1107181E+06 |
| 58 | -4.774018 | -3.024649 | -1.127839 | 0.1107182E+06 |
| 59 | -7.412841 | -4.857312 | -0.444511 | 0.1107180E+06 |
| 60 | 4.080680 | 0.644749 | -0.615377 | 0.1107177E+06 |
| 61 | -9.290526 | -1.980916 | -0.078065 | 0.1107180E+06 |
| 62 | 6.350518 | -5.852511 | 0.216676 | 0.1107181E+06 |
| 63 | -1.373656 | -3.407659 | 0.130110 | 0.1107181E+06 |
| 64 | -7.441083 | -2.483983 | -2.946257 | 0.1107180E+06 |
| 65 | 7.362421 | -3.967837 | 2.898287 | 0.1107180E+06 |
| 66 | 2.062849 | -1.686220 | 3.976231 | 0.4298896E+00 |
| 67 | -2.957278 | -0.189784 | 3.482231 | 0.4728520E+00 |
| 68 | 0.360780 | -5.266640 | -0.372164 | 0.3959172E+00 |
| 69 | 1.708567 | -0.526594 | -0.243204 | 0.4740262E+00 |
| 70 | 5.914286 | 0.917667 | -2.397945 | 0.4776457E+00 |
| 71 | -1.268856 | -0.912563 | 1.002808 | 0.4727592E+00 |
| 72 | -3.866164 | -3.430218 | 1.569432 | 0.4518348E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 73 | -8.798407 | -1.033886 | -0.138771 | 0.1057331E+00 | 0.4193669E+00 | 0.5612976E+00 | 0.3884817E+01 | 0.3847215E-01 | 0.1377763E+00 | -0.1707109E+00 | -0.3293458E-01 |
| 74 | -8.830668 | -2.010646 | 0.891184 | 0.1031322E+00 | 0.4113115E+00 | 0.5353995E+00 | 0.3799845E+01 | 0.3874807E-01 | 0.1336736E+00 | -0.1645193E+00 | -0.3084571E-01 |
| 77 | -6.335135 | -4.822697 | -0.631534 | 0.9231143E-01 | 0.3711777E+00 | 0.4208575E+00 | 0.3500449E+01 | 0.2797225E-01 | 0.1160000E+00 | -0.1392055E+00 | -0.2320555E-01 |
| 78 | -7.135921 | -4.616092 | 0.565716 | 0.1026671E+00 | 0.4074670E+00 | 0.5258768E+00 | 0.3806914E+01 | 0.2251138E-01 | 0.1325441E+00 | -0.1632216E+00 | -0.3067740E-01 |
| 82 | -4.632142 | -1.928998 | -0.933147 | 0.8254250E-01 | 0.3238141E+00 | 0.3183745E+00 | 0.3330020E+01 | 0.2649523E-01 | 0.9889848E-01 | -0.1168434E+00 | -0.1794496E-01 |
| 84 | -4.202822 | -1.701141 | 1.185975 | 0.5007571E-01 | 0.2051037E+00 | 0.1116331E+00 | 0.2285695E+01 | 0.5155515E-01 | 0.5371747E-01 | -0.5615901E-01 | -0.2441542E-02 |
| 88 | 3.403596 | 0.814357 | -1.277971 | 0.1894778E+00 | 0.6797453E+00 | 0.1814585E+01 | 0.6336716E+01 | 0.1035122E-01 | 0.2927639E+00 | -0.4155915E+00 | -0.1228276E+00 |
| 91 | -7.952931 | -2.234020 | -0.296194 | 0.2461985E-01 | 0.9533247E-01 | 0.1788284E-01 | 0.1506080E+01 | 0.3439953E-01 | 0.2187118E-01 | -0.1990924E-01 | 0.1961941E-02 |
| 92 | -7.561984 | -2.281052 | 1.847016 | 0.1410041E+00 | 0.5580658E+00 | 0.1050820E+01 | 0.4716800E+01 | 0.3291377E-01 | 0.2026895E+00 | -0.2658626E+00 | -0.6317305E-01 |
| 97 | -5.087180 | -3.961140 | -0.948556 | 0.1511914E+00 | 0.5818163E+00 | 0.1192304E+01 | 0.5082052E+01 | 0.4532224E-01 | 0.2201702E+00 | -0.2948864E+00 | -0.7471616E-01 |
| 98 | 2.238698 | -3.260326 | 2.089129 | 0.1281896E+00 | 0.4704152E+00 | 0.8032100E+00 | 0.4774046E+01 | 0.2288999E-01 | 0.1719769E+00 | -0.2263499E+00 | -0.5437306E-01 |
| 99 | 2.718350 | -4.721342 | 1.821718 | 0.7076960E-01 | 0.2785954E+00 | 0.2266215E+00 | 0.2994910E+01 | 0.1203840E-01 | 0.8119791E-01 | -0.9274697E-01 | -0.1154906E-01 |
| 100 | 2.685655 | -2.950541 | 0.852571 | 0.1011072E+00 | 0.3803412E+00 | 0.4791924E+00 | 0.3975669E+01 | 0.1716826E-01 | 0.1263948E+00 | -0.1577043E+00 | -0.3130950E-01 |
| 101 | 1.790791 | -1.902425 | 2.425060 | 0.1284516E+00 | 0.4939756E+00 | 0.8556904E+00 | 0.4561840E+01 | 0.1061528E+00 | 0.1762225E+00 | -0.2289511E+00 | -0.5272860E-01 |
| 103 | 4.303249 | -6.682747 | 2.847425 | 0.1021025E+00 | 0.4062335E+00 | 0.5226217E+00 | 0.3783536E+01 | 0.2716034E-01 | 0.1317472E+00 | -0.1619361E+00 | -0.3018884E-01 |
| 105 | 4.721554 | -5.887131 | 3.966572 | 0.1024324E+00 | 0.4064037E+00 | 0.5234385E+00 | 0.3802340E+01 | 0.2811807E-01 | 0.1321208E+00 | -0.1626407E+00 | -0.3051990E-01 |
| 106 | 5.305137 | -5.996922 | -0.018654 | 0.9926001E-01 | 0.3954639E+00 | 0.4909360E+00 | 0.3707918E+01 | 0.3081513E-01 | 0.1270085E+00 | -0.1551510E+00 | -0.2814250E-01 |
| 108 | 6.163498 | -4.871130 | -0.209356 | 0.9654301E-01 | 0.3864746E+00 | 0.4634730E+00 | 0.3622654E+01 | 0.3013732E-01 | 0.1227484E+00 | -0.1488782E+00 | -0.2612978E-01 |
| 116 | -3.209336 | -3.664767 | 1.505159 | 0.2544768E-01 | 0.8425991E-01 | 0.2366538E-01 | 0.1800552E+01 | 0.1089906E+00 | 0.2036475E-01 | -0.1966452E-01 | 0.7002262E-03 |
| 117 | -2.141005 | -3.333960 | -0.552975 | 0.1284207E+00 | 0.5129997E+00 | 0.8747854E+00 | 0.4390909E+01 | 0.2515484E-01 | 0.1793556E+00 | -0.2304612E+00 | -0.5110565E-01 |
| 118 | 3.769757 | -5.806457 | 0.353827 | 0.1430556E+00 | 0.5576872E+00 | 0.1069382E+01 | 0.4835010E+01 | 0.3398665E-01 | 0.2052988E+00 | -0.2711759E+00 | -0.6587703E-01 |
| 120 | 6.215912 | -6.547574 | 0.980770 | 0.1221877E+00 | 0.4827151E+00 | 0.7681581E+00 | 0.4295048E+01 | 0.1424191E-02 | 0.1668394E+00 | -0.2130000E+00 | -0.4616059E-01 |
| 121 | 5.693497 | -6.905612 | 2.466141 | 0.1166075E+00 | 0.4633376E+00 | 0.6968787E+00 | 0.4139297E+01 | 0.5889257E-02 | 0.1571351E+00 | -0.1984358E+00 | -0.4130070E-01 |
| 122 | 6.125123 | -6.097890 | 3.612695 | 0.1157252E+00 | 0.4604912E+00 | 0.6864387E+00 | 0.4112491E+01 | 0.6701575E-02 | 0.1556554E+00 | -0.1961881E+00 | -0.4053264E-01 |
| 123 | -7.491013 | -0.139058 | -0.433415 | 0.1371219E+00 | 0.5422996E+00 | 0.9863903E+00 | 0.4633243E+01 | 0.2866319E-01 | 0.1950752E+00 | -0.2545755E+00 | -0.5950028E-01 |
| 124 | -5.466410 | -0.519099 | -0.736920 | 0.7738059E-01 | 0.2997284E+00 | 0.2697747E+00 | 0.3230516E+01 | 0.1978212E-01 | 0.9029964E-01 | -0.1056672E+00 | -0.1536753E-01 |
| 126 | -4.956737 | -0.536717 | 1.287510 | 0.1175114E+00 | 0.4373772E+00 | 0.6661389E+00 | 0.4441779E+01 | 0.1786407E-01 | 0.1538434E+00 | -0.1983425E+00 | -0.4449910E-01 |
| 129 | 1.177438 | -2.478543 | 1.121720 | 0.1395072E+00 | 0.6087962E+00 | 0.1125643E+01 | 0.4247520E+01 | 0.1243435E-01 | 0.2092108E+00 | -0.2662225E+00 | -0.5701173E-01 |
| 130 | 3.116271 | -2.183267 | 1.905547 | 0.9204742E-01 | 0.3517287E+00 | 0.3971692E+00 | 0.3676416E+01 | 0.2354958E-02 | 0.1125007E+00 | -0.1370692E+00 | -0.2456849E-01 |
| 131 | 5.260162 | -7.393263 | 3.912406 | 0.1984473E+00 | 0.7220126E+00 | 0.2029629E+01 | 0.6443824E+01 | 0.3646109E-03 | 0.3141905E+00 | -0.4478779E+00 | -0.1336874E+00 |
| 132 | 6.803143 | -6.323149 | -0.474491 | 0.1980224E+00 | 0.7238892E+00 | 0.2027404E+01 | 0.6404202E+01 | 0.2484341E-03 | 0.3138120E+00 | -0.4466518E+00 | -0.1328397E+00 |
| 133 | 5.700357 | -5.166180 | 1.106735 | 0.3601584E-01 | 0.1405711E+00 | 0.4487099E-01 | 0.1925484E+01 | 0.1239660E-01 | 0.3470632E-01 | -0.3426986E-01 | 0.4364515E-03 |
| 134 | 7.591548 | -4.510911 | 2.035051 | 0.1199357E+00 | 0.4740008E+00 | 0.7374572E+00 | 0.4240477E+01 | 0.2802996E-03 | 0.1627497E+00 | -0.2069992E+00 | -0.4424948E-01 |
| 135 | 7.114487 | -5.398925 | 0.771451 | 0.1184983E+00 | 0.4699387E+00 | 0.7203464E+00 | 0.4192040E+01 | 0.6911359E-03 | 0.1604065E+00 | -0.2033284E+00 | -0.4292186E-01 |
| 137 | 7.124897 | -4.851362 | 3.392035 | 0.1234911E+00 | 0.4873067E+00 | 0.7851529E+00 | 0.4330488E+01 | 0.2640211E-02 | 0.1691459E+00 | -0.2164652E+00 | -0.4731926E-01 |
| 140 | -3.747747 | -3.155927 | -1.142247 | 0.1246399E+00 | 0.5174743E+00 | 0.8461987E+00 | 0.4141454E+01 | 0.7454468E-02 | 0.1755414E+00 | -0.2217142E+00 | -0.4617281E-01 |
| 141 | -5.768641 | -2.731585 | -0.795286 | 0.9872462E-01 | 0.3769709E+00 | 0.4589204E+00 | 0.3854912E+01 | 0.1159842E-01 | 0.1233781E+00 | -0.1525134E+00 | -0.2913532E-01 |
| 144 | 0.707002 | -5.479978 | -0.153259 | 0.7409327E-01 | 0.1320162E+00 | 0.2364503E+00 | 0.6822608E+01 | 0.5472004E-02 | 0.5953166E-01 | -0.8605927E-01 | -0.2652761E-01 |
| 145 | 5.138860 | -1.898492 | 0.073930 | 0.1496858E+00 | 0.6220500E+00 | 0.1251465E+01 | 0.4674722E+01 | 0.1786277E-01 | 0.2248379E+00 | -0.2941634E+00 | -0.6932544E-01 |
| 146 | 5.162494 | -3.654891 | 1.308116 | 0.6930533E-01 | 0.2700712E+00 | 0.2093780E+00 | 0.2983636E+01 | 0.2442305E-02 | 0.7858663E-01 | -0.8965546E-01 | -0.1106883E-01 |
| 147 | -10.203910 | -1.790000 | 0.089647 | 0.2016428E+00 | 0.7160955E+00 | 0.2059521E+01 | 0.6672369E+01 | 0.6753009E-03 | 0.3184348E+00 | -0.4578458E+00 | -0.1394109E+00 |
| 149 | -7.104940 | -1.485757 | -2.732060 | 0.1028131E+00 | 0.4069096E+00 | 0.5241764E+00 | 0.3821169E+01 | 0.2825706E-01 | 0.1326045E+00 | -0.1634817E+00 | -0.3087714E-01 |
| 150 | -7.043437 | -2.481088 | -1.692771 | 0.3360807E-01 | 0.1292615E+00 | 0.3706695E-01 | 0.1865879E+01 | 0.1848374E-01 | 0.3159301E-01 | -0.3087064E-01 | 0.7223636E-03 |
| 151 | -6.638265 | -2.515590 | 0.681929 | 0.4221414E-01 | 0.1676335E+00 | 0.6897984E-01 | 0.2103853E+01 | 0.2825088E-01 | 0.4263377E-01 | -0.4335916E-01 | -0.7253867E-03 |
| 152 | -7.514392 | -4.592340 | -1.458730 | 0.1151016E+00 | 0.4553536E+00 | 0.6735842E+00 | 0.4121607E+01 | 0.6854458E-02 | 0.1540918E+00 | -0.1943452E+00 | -0.4025339E-01 |
| 153 | -7.036886 | -3.628592 | -0.476974 | 0.3822433E-01 | 0.1514787E+00 | 0.5297442E-01 | 0.1973156E+01 | 0.2153373E-01 | 0.3770024E-01 | -0.3753081E-01 | 0.1694317E-03 |
| 154 | -4.217687 | -0.730383 | 0.153556 | 0.1014707E+00 | 0.3878047E+00 | 0.4933838E+00 | 0.3922544E+01 | 0.2738131E-01 | 0.1280167E+00 | -0.1590822E+00 | -0.3106548E-01 |
| 156 | 2.241487 | -5.712231 | 0.654750 | 0.1819734E+00 | 0.7054230E+00 | 0.1774819E+01 | 0.5708344E+01 | 0.1423304E-01 | 0.2853537E+00 | -0.3943517E+00 | -0.1089980E+00 |
| 157 | 4.590402 | -0.303718 | -0.513894 | 0.9608812E-01 | 0.4050138E+00 | 0.4805841E+00 | 0.3429726E+01 | 0.9120147E-01 | 0.1253809E+00 | -0.1495084E+00 | -0.2412745E-01 |
| 158 | -8.320386 | -4.378892 | -0.252557 | 0.1206569E+00 | 0.4778052E+00 | 0.7500119E+00 | 0.4248957E+01 | 0.1563801E-02 | 0.1642248E+00 | -0.2089982E+00 | -0.4477346E-01 |
| 159 | -0.460736 | -2.957948 | 0.443474 | 0.1062515E+00 | 0.4372208E+00 | 0.5978369E+00 | 0.3756677E+01 | 0.4502207E-01 | 0.1413075E+00 | -0.1733099E+00 | -0.3200233E-01 |
| 160 | 3.243745 | -0.024453 | -0.105524 | 0.5543669E-01 | 0.2261568E+00 | 0.1418060E+00 | 0.2455834E+01 | 0.6099587E-01 | 0.6083462E-01 | -0.6513003E-01 | -0.4295415E-02 |
| 161 | -6.600598 | -1.321489 | -0.604203 | 0.4714084E-01 | 0.1899772E+00 | 0.9018266E-01 | 0.2231383E+01 | 0.6166276E-02 | 0.4932585E-01 | -0.5115740E-01 | -0.1831558E-02 |
| 163 | 3.288194 | -6.134037 | 1.742686 | 0.1400698E+00 | 0.5469254E+00 | 0.1020787E+01 | 0.4759843E+01 | 0.2861670E-01 | 0.1996242E+00 | -0.2625171E+00 | -0.6289285E-01 |
| 166 | -7.632258 | -2.485916 | -3.875706 | 0.2004642E+00 | 0.7268120E+00 | 0.2066471E+01 | 0.6510069E+01 | 0.2126117E-02 | 0.3182852E+00 | -0.4548674E+00 | -0.1365822E+00 |
| 167 | -8.331892 | -2.247308 | -2.481225 | 0.1279121E+00 | 0.5041969E+00 | 0.8483795E+00 | 0.4438121E+01 | 0.8177810E-02 | 0.1772698E+00 | -0.2284903E+00 | -0.5122054E-01 |
| 168 | -2.914025 | -0.922185 | 0.831141 | 0.7593510E-01 | 0.2972883E+00 | 0.2767771E+00 | 0.3156262E+01 | 0.8264583E-01 | 0.8864470E-01 | -0.1029673E+00 | -0.1432263E-01 |
| 169 | 5.164553 | -5.535118 | 2.636761 | 0.3447766E-01 | 0.1362199E+00 | 0.4123139E-01 | 0.1847576E+01 | 0.1130560E-01 | 0.3318984E-01 | -0.3232471E-01 | 0.8651303E-03 |
| 175 | -1.741180 | -3.832494 | 0.890516 | 0.2072601E+00 | 0.7182466E+00 | 0.2161041E+01 | 0.6964110E+01 | 0.7973920E-02 | 0.3281223E+00 | -0.4766829E+00 | -0.1485606E+00 |
| 176 | 4.122236 | -4.968797 | 1.497230 | 0.4902420E-01 | 0.1933329E+00 | 0.9558735E-01 | 0.2340587E+01 | 0.1587649E-02 | 0.5107684E-01 | -0.5382046E-01 | -0.2743614E-02 |
| 179 | 2.453974 | -1.969683 | 4.291891 | 0.4410395E-01 | 0.1208053E+00 | 0.7495282E-01 | 0.3140435E+01 | 0.4910557E-01 | 0.3594176E-01 | -0.4168220E-01 | -0.5740439E-02 |
| 181 | 2.268170 | -1.482102 | 0.932051 | 0.8679631E-01 | 0.3417344E+00 | 0.3734662E+00 | 0.3431046E+01 | 0.1190190E+00 | 0.1058102E+00 | -0.1261867E+00 | -0.2037657E-01 |
| 182 | 4.198356 | -3.114514 | 0.411326 | 0.7470386E-01 | 0.2921440E+00 | 0.2527914E+00 | 0.3125513E+01 | 0.3165654E-02 | 0.8673649E-01 | -0.1004370E+00 | -0.1370049E-01 |
| 184 | 5.150948 | -3.225034 | 3.987432 | 0.1440027E+00 | 0.5596545E+00 | 0.1079470E+01 | 0.4871294E+01 | 0.3057364E-01 | 0.2068691E+00 | -0.2738247E+00 | -0.6695551E-01 |
| 185 | 4.622922 | -2.360423 | 1.462240 | 0.8814222E-01 | 0.3431548E+00 | 0.3671604E+00 | 0.3505606E+01 | 0.7227736E-02 | 0.1073160E+00 | -0.1288433E+00 | -0.2152733E-01 |
| 187 | -6.748130 | -3.539600 | 1.694696 | 0.1378558E+00 | 0.5338318E+00 | 0.9801171E+00 | 0.4748797E+01 | 0.2853980E-01 | 0.1945994E+00 | -0.2557409E+00 | -0.6114147E-01 |
| 188 | -3.622783 | -0.723661 | 2.154591 | 0.1173171E+00 | 0.4583730E+00 | 0.7132056E+00 | 0.4226650E+01 | 0.1142601E+00 | 0.1571198E+00 | -0.1996463E+00 | -0.4252652E-01 |
| 189 | -3.678943 | 0.403024 | 1.156227 | 0.2095492E+00 | 0.7853234E+00 | 0.2345829E+01 | 0.6486962E+01 | 0.5708720E-02 | 0.3431523E+00 | -0.4899738E+00 | -0.1468215E+00 |
| 191 | -6.332967 | -2.679229 | -2.915283 | 0.7797704E-01 | 0.3168761E+00 | 0.2908991E+00 | 0.3095054E+01 | 0.4577574E-01 | 0.9367722E-01 | -0.1081354E+00 | -0.1445819E-01 |
| 192 | -6.439018 | -2.581600 | 2.878757 | 0.2024312E+00 | 0.7471696E+00 | 0.2143337E+01 | 0.6436599E+01 | 0.4891663E-02 | 0.3249129E+00 | -0.4630334E+00 | -0.1381205E+00 |
| 193 | -5.514490 | -2.703052 | 1.569598 | 0.6735151E-01 | 0.2774000E+00 | 0.2200997E+00 | 0.2769612E+01 | 0.6304470E-01 | 0.7824542E-01 | -0.8714086E-01 | -0.8895436E-02 |
| 194 | 4.650065 | -4.000882 | 2.844804 | 0.5539287E-01 | 0.2199100E+00 | 0.1273457E+00 | 0.2522269E+01 | 0.3589105E-03 | 0.5976300E-01 | -0.6454850E-01 | -0.4785505E-02 |
| 195 | -9.204392 | -3.023372 | -0.079918 | 0.1191479E+00 | 0.4740141E+00 | 0.7299106E+00 | 0.4194042E+01 | 0.8876521E-02 | 0.1618371E+00 | -0.2051708E+00 | -0.4333362E-01 |
| 196 | -9.201355 | -2.010903 | -1.128984 | 0.1132918E+00 | 0.4534339E+00 | 0.6585134E+00 | 0.4031157E+01 | 0.1400087E-01 | 0.1517333E+00 | -0.1901081E+00 | -0.3837482E-01 |
| 197 | 8.205628 | -3.701630 | 3.247420 | 0.1982696E+00 | 0.7244700E+00 | 0.2032299E+01 | 0.6412387E+01 | 0.2002658E-03 | 0.3143109E+00 | -0.4475044E+00 | -0.1331934E+00 |
| 198 | -5.067123 | -2.931524 | -2.064006 | 0.1649713E+00 | 0.6313260E+00 | 0.1428774E+01 | 0.5416353E+01 | 0.4139938E-01 | 0.2476995E+00 | -0.3375676E+00 | -0.8986803E-01 |
| 199 | 6.191132 | -4.250562 | 2.410310 | 0.3591001E-01 | 0.1390374E+00 | 0.4393863E-01 | 0.1937198E+01 | 0.1142910E-01 | 0.3439552E-01 | -0.3403170E-01 | 0.3638248E-03 |
| 200 | -1.695641 | -2.321884 | 0.328781 | 0.6994102E-01 | 0.2749545E+00 | 0.2290968E+00 | 0.2975584E+01 | 0.1138611E+00 | 0.7991535E-01 | -0.9109207E-01 | -0.1117672E-01 |
| 201 | 4.939851 | 1.004177 | -1.125345 | 0.1076963E+00 | 0.4234472E+00 | 0.5914909E+00 | 0.3967178E+01 | 0.9086657E-01 | 0.1405699E+00 | -0.1752781E+00 | -0.3470816E-01 |
| 202 | 3.165654 | -4.417494 | 0.600990 | 0.8473033E-01 | 0.3273841E+00 | 0.3327380E+00 | 0.3440490E+01 | 0.1565630E-01 | 0.1014958E+00 | -0.1211455E+00 | -0.1964974E-01 |
| 203 | 6.649135 | -3.477385 | 3.554959 | 0.9658727E-01 | 0.3852067E+00 | 0.4606910E+00 | 0.3637356E+01 | 0.3106929E-01 | 0.1225817E+00 | -0.1488617E+00 | -0.2628002E-01 |
| 204 | 7.087286 | -3.157658 | 2.222466 | 0.9438813E-01 | 0.3781996E+00 | 0.4407928E+00 | 0.3565232E+01 | 0.2995874E-01 | 0.1192153E+00 | -0.1438807E+00 | -0.2466542E-01 |
| 205 | -6.228121 | -1.524387 | 1.654573 | 0.7299863E-01 | 0.2870765E+00 | 0.2427590E+00 | 0.3060601E+01 | 0.3038296E-01 | 0.8445551E-01 | -0.9714192E-01 | -0.1268640E-01 |
| 206 | -0.852997 | -4.122788 | -0.367526 | 0.1402732E+00 | 0.5404406E+00 | 0.1030273E+01 | 0.4828621E+01 | 0.9681985E-01 | 0.1988061E+00 | -0.2625020E+00 | -0.6369591E-01 |
| 208 | 3.659736 | -2.932738 | 4.437116 | 0.1843496E+00 | 0.6967149E+00 | 0.1781867E+01 | 0.5906022E+01 | 0.1360774E-01 | 0.2875697E+00 | -0.4009607E+00 | -0.1133910E+00 |
| 209 | 4.110910 | -2.703769 | 2.983129 | 0.8591153E-01 | 0.3364169E+00 | 0.3455241E+00 | 0.3426266E+01 | 0.4369013E-02 | 0.1040967E+00 | -0.1240892E+00 | -0.1999250E-01 |
| 210 | 6.090251 | -2.567594 | 1.151463 | 0.1478733E+00 | 0.5724697E+00 | 0.1142520E+01 | 0.4977490E+01 | 0.3632891E-01 | 0.2141392E+00 | -0.2851610E+00 | -0.7102177E-01 |
| 211 | -7.608468 | -5.785882 | -0.416137 | 0.1996321E+00 | 0.7301397E+00 | 0.2063613E+01 | 0.6435634E+01 | 0.6616397E-03 | 0.3174779E+00 | -0.4524209E+00 | -0.1349430E+00 |
| 212 | 1.879046 | -0.555893 | -0.100227 | 0.3393782E+00 | -0.1705436E+01 | 0.6353778E+01 | -0.6671923E+01 | 0.8889113E-02 | 0.1898664E+00 | -0.8060919E+00 | -0.6162255E+00 |
| 213 | 4.049461 | 1.290451 | 0.089261 | 0.1945977E+00 | 0.6994376E+00 | 0.1925192E+01 | 0.6438139E+01 | 0.2005165E-01 | 0.3042011E+00 | -0.4335428E+00 | -0.1293417E+00 |
| 214 | -6.666129 | -0.353456 | -1.682903 | 0.1377293E+00 | 0.5375276E+00 | 0.9845693E+00 | 0.4708940E+01 | 0.3052142E-01 | 0.1950540E+00 | -0.2557261E+00 | -0.6067209E-01 |
| 215 | -6.193480 | -0.326411 | 0.378242 | 0.6607042E-01 | 0.2579864E+00 | 0.1905413E+00 | 0.2884218E+01 | 0.1583199E-01 | 0.7400145E-01 | -0.8350629E-01 | -0.9504841E-02 |
| 216 | -6.320874 | 0.840932 | -0.742284 | 0.2001752E+00 | 0.7468407E+00 | 0.2106139E+01 | 0.6320269E+01 | 0.6147834E-02 | 0.3211499E+00 | -0.4555896E+00 | -0.1344397E+00 |
| 217 | -4.625403 | -2.923636 | 0.062250 | 0.5385784E-01 | 0.2149184E+00 | 0.1273524E+00 | 0.2462755E+01 | 0.6552110E-01 | 0.5787353E-01 | -0.6201747E-01 | -0.4143940E-02 |
| 218 | -1.437767 | -1.003717 | 0.886968 | 0.3385452E+00 | -0.1706649E+01 | 0.6350899E+01 | -0.6639928E+01 | 0.8884430E-02 | 0.1877263E+00 | -0.8021149E+00 | -0.6143886E+00 |
| 219 | 5.640324 | -3.397087 | -0.020711 | 0.1457193E+00 | 0.5709831E+00 | 0.1115794E+01 | 0.4869883E+01 | 0.3474588E-01 | 0.2110230E+00 | -0.2793003E+00 | -0.6827728E-01 |
| 220 | -7.526879 | -3.474757 | -2.638175 | 0.1227388E+00 | 0.4835785E+00 | 0.7699316E+00 | 0.4319658E+01 | 0.3656196E-02 | 0.1676336E+00 | -0.2143727E+00 | -0.4673903E-01 |
| 221 | 4.216469 | -4.395477 | 4.175386 | 0.1378574E+00 | 0.5419203E+00 | 0.9895724E+00 | 0.4678013E+01 | 0.2881566E-01 | 0.1959496E+00 | -0.2564192E+00 | -0.6046956E-01 |
| 222 | -3.054765 | -0.365722 | 3.379255 | 0.3384971E+00 | -0.1680119E+01 | 0.6201989E+01 | -0.6743179E+01 | 0.1581077E-02 | 0.1920361E+00 | -0.8041020E+00 | -0.6120659E+00 |
| 223 | 3.241846 | -3.752356 | 3.166362 | 0.6040614E-01 | 0.2388779E+00 | 0.1575424E+00 | 0.2682701E+01 | 0.1607016E-01 | 0.6651457E-01 | -0.7330967E-01 | -0.6795092E-02 |
| 224 | -4.013897 | -3.288928 | 1.482605 | 0.3252688E+00 | -0.1664677E+01 | 0.5954479E+01 | -0.6368255E+01 | 0.1636811E-02 | 0.1642659E+00 | -0.7447011E+00 | -0.5804352E+00 |
| 225 | 1.934209 | -1.632857 | 3.797926 | 0.3074436E+00 | -0.1513018E+01 | 0.5113332E+01 | -0.6378398E+01 | 0.2396283E-02 | 0.1499399E+00 | -0.6781343E+00 | -0.5281944E+00 |
| 226 | 5.869619 | 1.022671 | -2.200883 | 0.3380694E+00 | -0.1634997E+01 | 0.6157610E+01 | -0.6914691E+01 | 0.8802645E-03 | 0.1985629E+00 | -0.8058749E+00 | -0.6073120E+00 |
| 227 | 0.185811 | -5.153581 | -0.478271 | 0.2730321E+00 | -0.1222814E+01 | 0.3935722E+01 | -0.6475534E+01 | 0.3357722E-02 | 0.1261299E+00 | -0.5579632E+00 | -0.4318334E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 75 | -7.770875 | -2.243399 | 0.420630 | 0.1778676E-01 | 0.5719687E-01 | 0.3476087E-02 | 0.1460166E+01 | -0.1974558E+01 | 0.1301268E-01 | -0.1172615E-01 | 0.1286535E-02 |
| 76 | -7.987107 | -2.244049 | -1.105695 | 0.1703253E-01 | 0.5280731E-01 | 0.3246348E-02 | 0.1471356E+01 | -0.2389488E+01 | 0.1203865E-01 | -0.1087547E-01 | 0.1163177E-02 |
| 79 | -7.154332 | -3.354318 | -1.481210 | 0.2115435E-01 | 0.6828024E-01 | 0.6333815E-02 | 0.1632993E+01 | -0.4701802E+01 | 0.1602592E-01 | -0.1498178E-01 | 0.1044139E-02 |
| 80 | -6.378140 | -3.815355 | -0.623658 | 0.2561820E-01 | 0.8897225E-01 | 0.7192598E-02 | 0.1724274E+01 | -0.1605776E+01 | 0.2122090E-01 | -0.2019873E-01 | 0.1022166E-02 |
| 81 | -6.867065 | -3.534802 | 0.372308 | 0.2221142E-01 | 0.7302363E-01 | 0.6891386E-02 | 0.1656190E+01 | -0.3090524E+01 | 0.1720981E-01 | -0.1616372E-01 | 0.1046094E-02 |
| 83 | -4.455038 | -1.887555 | 0.208256 | 0.2373756E-01 | 0.8396697E-01 | 0.1056319E-01 | 0.1609032E+01 | -0.8859317E+01 | 0.1962389E-01 | -0.1825605E-01 | 0.1367849E-02 |
| 86 | -5.255166 | -1.738927 | 1.378794 | 0.2541213E-01 | 0.9326564E-01 | 0.1286793E-01 | 0.1622905E+01 | -0.8368365E+01 | 0.2185099E-01 | -0.2038558E-01 | 0.1465416E-02 |
| 87 | 3.737616 | -1.540313 | 0.567993 | 0.8966152E-02 | 0.3486859E-01 | 0.7220178E-03 | 0.7647550E+00 | -0.1125734E+01 | 0.6922512E-02 | -0.5127876E-02 | 0.1794635E-02 |
| 89 | 5.584110 | -5.841051 | 1.851552 | 0.2013333E-01 | 0.6318937E-01 | 0.5316633E-02 | 0.1624906E+01 | -0.3708214E+01 | 0.1480976E-01 | -0.1382218E-01 | 0.9875801E-03 |
| 90 | 3.799560 | -2.729503 | 1.143093 | 0.3145762E-01 | 0.1042927E+00 | 0.1437938E-01 | 0.2071266E+01 | -0.2887341E+01 | 0.2638285E-01 | -0.2669254E-01 | -0.3096890E-03 |
| 93 | -7.953838 | -1.125811 | -1.475305 | 0.1139840E-01 | 0.4164393E-01 | 0.1053273E-02 | 0.9552886E+00 | -0.1182637E+01 | 0.8598237E-02 | -0.6785492E-02 | 0.1812745E-02 |
| 94 | -8.007696 | -2.992650 | -0.282219 | 0.1788689E-01 | 0.5687772E-01 | 0.3730458E-02 | 0.1482162E+01 | -0.2312525E+01 | 0.1299220E-01 | -0.1176497E-01 | 0.1227227E-02 |
| 96 | -7.770758 | -1.554940 | -0.328398 | 0.1845178E-01 | 0.6013346E-01 | 0.3795048E-02 | 0.1476480E+01 | -0.1928804E+01 | 0.1372165E-01 | -0.1240994E-01 | 0.1311712E-02 |
| 102 | 4.733329 | -6.365526 | 1.378770 | 0.1157731E-01 | 0.4170132E-01 | 0.9459397E-03 | 0.9790602E+00 | -0.1070987E+01 | 0.8651392E-02 | -0.6877452E-02 | 0.1773939E-02 |
| 107 | 4.458129 | -5.721673 | 2.304654 | 0.2161873E-01 | 0.7077952E-01 | 0.5675095E-02 | 0.1633387E+01 | -0.2159571E+01 | 0.1661368E-01 | -0.1553249E-01 | 0.1081196E-02 |
| 109 | 6.434465 | -4.770834 | 1.614935 | 0.2061398E-01 | 0.6489185E-01 | 0.5707909E-02 | 0.1645733E+01 | -0.4202307E+01 | 0.1526509E-01 | -0.1430721E-01 | 0.9578777E-03 |
| 110 | 6.704725 | -5.760239 | 2.217302 | 0.1129091E-01 | 0.4167044E-01 | 0.1000452E-02 | 0.9397239E+00 | -0.1131110E+01 | 0.8576687E-02 | -0.6735763E-02 | 0.1840924E-02 |
| 112 | 5.968209 | -5.118828 | 2.882531 | 0.2008573E-01 | 0.6273684E-01 | 0.5197861E-02 | 0.1630184E+01 | -0.3562388E+01 | 0.1471750E-01 | -0.1375078E-01 | 0.9667132E-03 |
| 113 | -8.426198 | -3.336947 | -1.394556 | 0.1125908E-01 | 0.4240184E-01 | 0.1098840E-02 | 0.9191792E+00 | -0.1182159E+01 | 0.8690928E-02 | -0.6781395E-02 | 0.1909533E-02 |
| 115 | -3.171223 | -3.297266 | 0.497449 | 0.9725638E-02 | 0.3477778E-01 | 0.9422765E-03 | 0.8780277E+00 | -0.1420217E+01 | 0.7068623E-02 | -0.5442802E-02 | 0.1625821E-02 |
| 119 | 4.953600 | -5.372226 | 0.832860 | 0.2186197E-01 | 0.6995468E-01 | 0.5618556E-02 | 0.1683754E+01 | -0.2198622E+01 | 0.1656688E-01 | -0.1564510E-01 | 0.9217862E-03 |
| 125 | -5.423784 | -0.568100 | 0.145697 | 0.3104332E-01 | 0.1048350E+00 | 0.1171757E-01 | 0.2015520E+01 | -0.1893505E+01 | 0.2627654E-01 | -0.2634434E-01 | -0.6779233E-04 |
| 127 | 1.041407 | -4.218048 | 0.538089 | 0.4164740E-02 | 0.1486336E-01 | 0.2125960E-03 | 0.4998150E+00 | -0.1749668E+01 | 0.2786765E-02 | -0.1857691E-02 | 0.9290745E-03 |
| 128 | 2.899671 | -2.227128 | 3.361675 | 0.1261901E-01 | 0.4615033E-01 | 0.1299625E-02 | 0.1021285E+01 | -0.1185159E+01 | 0.9655581E-02 | -0.7773580E-02 | 0.1882001E-02 |
| 136 | 5.677353 | -4.558218 | 0.679732 | 0.2347991E-01 | 0.7813351E-01 | 0.6094466E-02 | 0.1697996E+01 | -0.1773680E+01 | 0.1855018E-01 | -0.1756699E-01 | 0.9831944E-03 |
| 138 | -6.385451 | -2.628720 | -1.893122 | 0.2309108E-01 | 0.7459292E-01 | 0.4818052E-02 | 0.1729774E+01 | -0.1536277E+01 | 0.1780836E-01 | -0.1696849E-01 | 0.8398725E-03 |
| 139 | -6.333593 | -1.506842 | 0.456468 | 0.2017925E-01 | 0.6695247E-01 | 0.6677024E-02 | 0.1539412E+01 | -0.1664043E+02 | 0.1545322E-01 | -0.1416833E-01 | 0.1284896E-02 |
| 142 | -2.944308 | -2.684253 | 0.785109 | 0.8023402E-02 | 0.2984367E-01 | 0.5768173E-03 | 0.7424922E+00 | -0.1108402E+01 | 0.5897224E-02 | -0.4333530E-02 | 0.1563694E-02 |
| 143 | -3.136442 | -2.461632 | 0.352179 | 0.8181433E-02 | 0.3165859E-01 | 0.5877867E-03 | 0.7230536E+00 | -0.1117874E+01 | 0.6230218E-02 | -0.4545788E-02 | 0.1684430E-02 |
| 148 | -6.854765 | -1.712104 | -1.666873 | 0.2180165E-01 | 0.7084696E-01 | 0.5843801E-02 | 0.1654909E+01 | -0.2298155E+01 | 0.1669305E-01 | -0.1567435E-01 | 0.1018694E-02 |
| 155 | -3.197578 | -1.894465 | -0.307613 | 0.8117650E-02 | 0.3501184E-01 | 0.7299943E-03 | 0.6453304E+00 | -0.1164725E+01 | 0.6776732E-02 | -0.4800504E-02 | 0.1976228E-02 |
| 162 | 4.080258 | -4.158989 | 1.068722 | 0.2408863E-01 | 0.7824398E-01 | 0.8114304E-02 | 0.1769494E+01 | -0.3188657E+01 | 0.1880951E-01 | -0.1805802E-01 | 0.7514887E-03 |
| 170 | 4.798771 | -5.112138 | 3.183431 | 0.2208976E-01 | 0.7218200E-01 | 0.5721787E-02 | 0.1660234E+01 | -0.2034480E+01 | 0.1702363E-01 | -0.1600175E-01 | 0.1021874E-02 |
| 172 | -8.000702 | -3.346459 | 0.866362 | 0.1140451E-01 | 0.4208210E-01 | 0.1077629E-02 | 0.9461862E+00 | -0.1184386E+01 | 0.8672747E-02 | -0.6824968E-02 | 0.1847779E-02 |
| 173 | -5.765955 | -2.669858 | 0.578432 | 0.2007420E-01 | 0.7212781E-01 | 0.5739735E-02 | 0.1416579E+01 | -0.2074484E+01 | 0.1627858E-01 | -0.1452521E-01 | 0.1753369E-02 |
| 174 | -5.791879 | -1.433580 | -0.670122 | 0.2510778E-01 | 0.8683991E-01 | 0.7859265E-02 | 0.1708341E+01 | -0.1866621E+01 | 0.2065466E-01 | -0.1959934E-01 | 0.1055320E-02 |
| 177 | 3.720842 | -4.313551 | 2.272416 | 0.2062259E-01 | 0.6575928E-01 | 0.6254897E-02 | 0.1625155E+01 | -0.6784762E+01 | 0.1541276E-01 | -0.1438569E-01 | 0.1027065E-02 |
| 180 | 2.818150 | -4.053268 | 1.330366 | 0.3278362E-01 | 0.1144879E+00 | 0.1422928E-01 | 0.2021227E+01 | -0.1934627E+01 | 0.2872324E-01 | -0.2882450E-01 | -0.1012596E-03 |
| 183 | 4.562167 | -3.293121 | 2.252403 | 0.2586802E-01 | 0.8393381E-01 | 0.9405323E-02 | 0.1857583E+01 | -0.3211806E+01 | 0.2048539E-01 | -0.1998732E-01 | 0.4980661E-03 |
| 186 | 6.176382 | -3.639130 | 1.988437 | 0.2344528E-01 | 0.7739996E-01 | 0.5953116E-02 | 0.1709876E+01 | -0.1763732E+01 | 0.1841434E-01 | -0.1747869E-01 | 0.9356483E-03 |
| 190 | 5.783436 | -3.853838 | 2.984053 | 0.2206084E-01 | 0.6953544E-01 | 0.5316196E-02 | 0.1719664E+01 | -0.2023924E+01 | 0.1657164E-01 | -0.1575942E-01 | 0.8122207E-03 |
| 207 | 3.323251 | -3.095165 | 2.648459 | 0.3003447E-01 | 0.9576685E-01 | 0.1029077E-01 | 0.2088164E+01 | -0.2001214E+01 | 0.2429351E-01 | -0.2464531E-01 | -0.3517998E-03 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 85 | -2.978774 | -2.686536 | 0.666903 | 0.8015517E-02 | 0.2991757E-01 | 0.5397046E-03 | 0.7394454E+00 | -0.8818132E+00 | 0.5908028E-02 | -0.4336664E-02 | 0.1571364E-02 |
| 95 | -7.803174 | -1.349925 | -1.325459 | 0.1115470E-01 | 0.3744899E-01 | 0.5662725E-03 | 0.1024715E+01 | -0.6429592E+00 | 0.7840437E-02 | -0.6318627E-02 | 0.1521810E-02 |
| 104 | 4.757381 | -6.281982 | 1.407819 | 0.1157043E-01 | 0.4065709E-01 | 0.7891088E-03 | 0.1003212E+01 | -0.9126026E+00 | 0.8475667E-02 | -0.6787063E-02 | 0.1688604E-02 |
| 111 | 6.522075 | -5.623729 | 2.189493 | 0.1118801E-01 | 0.3843625E-01 | 0.6169143E-03 | 0.1003368E+01 | -0.7821811E+00 | 0.8012946E-02 | -0.6416829E-02 | 0.1596117E-02 |
| 114 | -5.444229 | -1.789609 | 0.381477 | 0.1142931E-01 | 0.4698065E-01 | 0.7591097E-03 | 0.8506046E+00 | -0.2189779E+00 | 0.9495189E-02 | -0.7245217E-02 | 0.2249972E-02 |
| 164 | -3.310779 | -2.111822 | 0.019200 | 0.7806420E-02 | 0.3121160E-01 | 0.4277260E-03 | 0.6782404E+00 | -0.7784311E+00 | 0.6083974E-02 | -0.4365048E-02 | 0.1718927E-02 |
| 165 | -7.836828 | -3.202828 | 0.646319 | 0.1115353E-01 | 0.3784035E-01 | 0.5743078E-03 | 0.1013939E+01 | -0.6372295E+00 | 0.7905383E-02 | -0.6350680E-02 | 0.1554704E-02 |
| 171 | -8.149231 | -3.165721 | -1.229472 | 0.1086381E-01 | 0.3650481E-01 | 0.5042925E-03 | 0.1005927E+01 | -0.5970238E+00 | 0.7614183E-02 | -0.6102164E-02 | 0.1512019E-02 |
| 178 | 3.755145 | -3.621576 | 1.793108 | 0.1337710E-01 | 0.5201738E-01 | 0.9653342E-03 | 0.9986221E+00 | -0.7374051E-01 | 0.1083397E-01 | -0.8663590E-02 | 0.2170377E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 189 | 1 | 16 | 1.769987 | 1.770001 | 23 |
| 2 | 118 | 2 | 11 | 1.920079 | 1.920320 | 23 |
| 3 | 106 | 2 | 37 | 2.067235 | 2.067634 | 25 |
| 4 | 123 | 3 | 20 | 1.935283 | 1.935583 | 24 |
| 5 | 73 | 3 | 35 | 2.041380 | 2.041792 | 24 |
| 6 | 208 | 4 | 12 | 1.821237 | 1.821299 | 23 |
| 7 | 179 | 4 | 13 | 1.727677 | 1.733893 | 23 |
| 8 | 227 | 5 | 29 | 1.042067 | 1.042119 | 16 |
| 9 | 206 | 5 | 38 | 1.929200 | 1.930167 | 24 |
| 10 | 122 | 6 | 25 | 2.004783 | 2.005117 | 23 |
| 11 | 137 | 6 | 42 | 1.978932 | 1.979244 | 23 |
| 12 | 225 | 7 | 13 | 1.008013 | 1.008047 | 16 |
| 13 | 101 | 7 | 14 | 1.970718 | 1.971752 | 23 |
| 14 | 132 | 8 | 37 | 1.792752 | 1.792764 | 23 |
| 15 | 131 | 9 | 25 | 1.791964 | 1.791965 | 20 |
| 16 | 221 | 10 | 12 | 1.935030 | 1.935317 | 23 |
| 17 | 105 | 10 | 25 | 2.055013 | 2.055389 | 25 |
| 18 | 156 | 11 | 41 | 1.821472 | 1.821606 | 22 |
| 19 | 202 | 11 | 43 | 2.142440 | 2.142860 | 25 |
| 20 | 163 | 11 | 46 | 1.928623 | 1.928938 | 23 |
| 21 | 99 | 11 | 52 | 2.214812 | 2.215259 | 25 |
| 22 | 176 | 11 | 71 | 2.384278 | 2.384337 | 27 |
| 23 | 184 | 12 | 15 | 1.917668 | 1.917846 | 23 |
| 24 | 223 | 12 | 52 | 2.279545 | 2.280062 | 27 |
| 25 | 209 | 12 | 69 | 2.135537 | 2.135989 | 25 |
| 26 | 194 | 12 | 71 | 2.331575 | 2.331736 | 27 |
| 27 | 100 | 14 | 43 | 2.076664 | 2.076982 | 25 |
| 28 | 98 | 14 | 52 | 1.978565 | 1.978691 | 23 |
| 29 | 181 | 14 | 59 | 2.128495 | 2.129014 | 25 |
| 30 | 129 | 14 | 61 | 1.915117 | 1.915254 | 23 |
| 31 | 130 | 14 | 69 | 2.115756 | 2.115825 | 25 |
| 32 | 203 | 15 | 42 | 2.078420 | 2.078837 | 25 |
| 33 | 154 | 16 | 18 | 2.070681 | 2.070916 | 27 |
| 34 | 84 | 16 | 48 | 2.367927 | 2.368953 | 27 |
| 35 | 126 | 16 | 49 | 2.009813 | 2.009965 | 23 |
| 36 | 188 | 16 | 60 | 2.005336 | 2.006137 | 23 |
| 37 | 168 | 16 | 70 | 2.181011 | 2.181673 | 27 |
| 38 | 192 | 17 | 27 | 1.783740 | 1.783765 | 21 |
| 39 | 151 | 17 | 44 | 2.447679 | 2.447746 | 27 |
| 40 | 193 | 17 | 48 | 2.225139 | 2.226542 | 25 |
| 41 | 205 | 17 | 49 | 2.198734 | 2.199301 | 25 |
| 42 | 92 | 17 | 58 | 1.923521 | 1.923789 | 23 |
| 43 | 187 | 17 | 63 | 1.935210 | 1.935482 | 23 |
| 44 | 124 | 18 | 20 | 2.180072 | 2.180499 | 25 |
| 45 | 82 | 18 | 26 | 2.153585 | 2.154108 | 27 |
| 46 | 211 | 19 | 33 | 1.789666 | 1.789670 | 21 |
| 47 | 161 | 20 | 44 | 2.399053 | 2.399149 | 27 |
| 48 | 215 | 20 | 49 | 2.243627 | 2.244045 | 25 |
| 49 | 214 | 20 | 57 | 1.934940 | 1.935187 | 23 |
| 50 | 216 | 20 | 64 | 1.787930 | 1.787981 | 24 |
| 51 | 219 | 21 | 24 | 1.913790 | 1.914094 | 23 |
| 52 | 108 | 21 | 37 | 2.077382 | 2.077748 | 25 |
| 53 | 121 | 22 | 25 | 2.001900 | 2.002259 | 23 |
| 54 | 120 | 22 | 37 | 1.983235 | 1.983559 | 23 |
| 55 | 222 | 23 | 60 | 0.977383 | 0.977503 | 16 |
| 56 | 210 | 24 | 28 | 1.908331 | 1.908572 | 23 |
| 57 | 182 | 24 | 43 | 2.194522 | 2.194973 | 25 |
| 58 | 145 | 24 | 62 | 1.891300 | 1.891568 | 23 |
| 59 | 185 | 24 | 69 | 2.127888 | 2.128334 | 25 |
| 60 | 146 | 24 | 71 | 2.234028 | 2.234106 | 25 |
| 61 | 103 | 25 | 46 | 2.055709 | 2.056089 | 25 |
| 62 | 169 | 25 | 71 | 2.537914 | 2.537934 | 28 |
| 63 | 97 | 26 | 32 | 1.901224 | 1.901484 | 23 |
| 64 | 141 | 26 | 44 | 2.083943 | 2.084113 | 24 |
| 65 | 217 | 26 | 48 | 2.332587 | 2.333494 | 27 |
| 66 | 140 | 26 | 51 | 1.966053 | 1.966415 | 25 |
| 67 | 198 | 26 | 56 | 1.865123 | 1.865260 | 23 |
| 68 | 204 | 28 | 42 | 2.086413 | 2.086787 | 25 |
| 69 | 144 | 29 | 41 | 1.501105 | 1.501352 | 20 |
| 70 | 147 | 30 | 35 | 1.786396 | 1.786397 | 21 |
| 71 | 135 | 31 | 37 | 1.995553 | 1.995901 | 23 |
| 72 | 134 | 31 | 42 | 1.990899 | 1.991232 | 23 |
| 73 | 77 | 32 | 33 | 2.094343 | 2.094704 | 25 |
| 74 | 152 | 33 | 40 | 2.007834 | 2.008179 | 23 |
| 75 | 153 | 33 | 44 | 2.495916 | 2.495993 | 29 |
| 76 | 158 | 33 | 54 | 1.987488 | 1.987809 | 23 |
| 77 | 78 | 33 | 63 | 2.053937 | 2.054371 | 25 |
| 78 | 201 | 34 | 47 | 2.035116 | 2.036222 | 25 |
| 79 | 88 | 34 | 50 | 1.812706 | 1.812752 | 23 |
| 80 | 160 | 34 | 59 | 2.302291 | 2.302548 | 27 |
| 81 | 157 | 34 | 62 | 2.067368 | 2.067465 | 25 |
| 82 | 213 | 34 | 68 | 1.800871 | 1.800959 | 23 |
| 83 | 91 | 35 | 44 | 2.687122 | 2.687134 | 31 |
| 84 | 195 | 35 | 54 | 1.992421 | 1.992832 | 25 |
| 85 | 74 | 35 | 58 | 2.050428 | 2.050828 | 25 |
| 86 | 196 | 35 | 65 | 2.011859 | 2.012211 | 23 |
| 87 | 212 | 36 | 59 | 0.977636 | 0.977693 | 17 |
| 88 | 133 | 37 | 71 | 2.524676 | 2.524695 | 29 |
| 89 | 117 | 38 | 51 | 1.957479 | 1.957745 | 23 |
| 90 | 175 | 38 | 55 | 1.777470 | 1.777503 | 21 |
| 91 | 159 | 38 | 61 | 2.029739 | 2.030010 | 25 |
| 92 | 200 | 38 | 70 | 2.217861 | 2.218411 | 26 |
| 93 | 220 | 39 | 40 | 1.981980 | 1.982356 | 23 |
| 94 | 150 | 39 | 44 | 2.561820 | 2.562016 | 29 |
| 95 | 191 | 39 | 56 | 2.161253 | 2.161698 | 25 |
| 96 | 149 | 39 | 57 | 2.053958 | 2.054405 | 25 |
| 97 | 167 | 39 | 65 | 1.963470 | 1.963750 | 23 |
| 98 | 166 | 39 | 66 | 1.788298 | 1.788305 | 21 |
| 99 | 197 | 42 | 45 | 1.792299 | 1.792304 | 21 |
| 100 | 199 | 42 | 71 | 2.529384 | 2.529410 | 29 |
| 101 | 226 | 47 | 53 | 0.976628 | 0.976713 | 16 |
| 102 | 224 | 48 | 72 | 0.988700 | 0.988764 | 16 |
| 103 | 116 | 55 | 72 | 1.963977 | 1.984943 | 26 |
| 104 | 218 | 67 | 70 | 0.978280 | 0.978344 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 30646.51 |
| System | 1215.00 |
| Elapsed | 32454.62 |
Report data
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