GENERAL INFO
| Title: | /Nb Nb10O28-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115238 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Nb10O28 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -6 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.02 |
| Elapsed | 0.83 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -231.3341 | eV |
| Kinetic Energy | 332.8753 | eV |
| Coulomb (Steric+OrbInt) Energy | -134.7758 | eV |
| XC Energy | -278.1980 | eV |
| Solvation | -45.8706 | eV |
| Total Bonding Energy | -357.3032 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000052479 |
| Orthogonalized Fragments: | 0.00031509716807 |
| SCF: | 0.00011272897981 |
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 |
|---|---|---|---|
| -117.75756004 | -140.03681512 | -265.80542241 | 322.69130004 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 818.24067471 | -661.97859135 | -1178.16689744 | 530.38714134 | -1360.77684493 | -1348.62781605 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.507026 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.535 | 39.124 | 159.628 | 246.287 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 84.543 | 86.320 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 161.052 | 167.013 | |
| G (kJ.mol-1 // kcal.mol-1) | -34418.1 // -8226.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 5.179640 | 7.349344 | 10.920900 |
| O | 3.882808 | 4.865282 | 6.020630 |
| O | 8.514724 | 4.704996 | 8.134847 |
| O | 6.412240 | 5.886639 | 6.439848 |
| O | 5.351383 | 8.403631 | 7.090621 |
| O | 4.751009 | 7.316505 | 4.378032 |
| O | 7.513097 | 1.901145 | 9.813362 |
| O | 3.680816 | 3.721185 | 9.907869 |
| O | 1.932647 | 5.026492 | 8.217615 |
| O | 5.380005 | 2.395840 | 11.785965 |
| O | 7.074361 | 7.150188 | 8.927912 |
| O | 6.115841 | 9.934731 | 9.538931 |
| O | 2.523635 | 6.163626 | 10.462983 |
| O | 4.716384 | 1.137502 | 9.290514 |
| O | 2.992617 | 2.368261 | 7.525674 |
| O | -0.341519 | 5.013052 | 10.313104 |
| O | 1.098119 | 2.567903 | 9.519078 |
| O | 2.821636 | 1.313810 | 11.355863 |
| O | 2.055135 | -0.216847 | 8.907837 |
| O | 0.659516 | 7.815636 | 8.631949 |
| O | 4.490820 | 5.997369 | 8.538501 |
| O | 5.648841 | 3.554161 | 7.983824 |
| O | 3.455528 | 8.580085 | 9.155755 |
| O | 4.290170 | 4.852080 | 12.426058 |
| O | 1.761130 | 3.830258 | 12.007468 |
| O | 3.423869 | 2.399910 | 14.068513 |
| O | 6.239726 | 4.691104 | 10.228808 |
| O | 2.793326 | 7.321925 | 6.659605 |
| Nb | 4.665533 | 6.834924 | 6.088593 |
| Nb | 3.692466 | 4.095904 | 7.720705 |
| Nb | 5.871059 | 2.580486 | 9.909151 |
| Nb | 5.459374 | 8.349888 | 9.066163 |
| Nb | 2.301657 | 7.136442 | 8.535788 |
| Nb | 4.479904 | 5.621624 | 10.726028 |
| Nb | 1.319605 | 4.386268 | 10.190409 |
| Nb | 2.712005 | 1.367871 | 9.380407 |
| Nb | 6.853702 | 5.331919 | 8.257645 |
| Nb | 3.508564 | 2.881907 | 12.358046 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 38 |
| 3,-1 | 60 |
| 3,+1 | 29 |
| 3,+3 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 5.179640 | 7.349344 | 10.920900 | 0.3190749E+03 |
| 2 | 3.882808 | 4.865282 | 6.020630 | 0.3190730E+03 |
| 3 | 8.514724 | 4.704996 | 8.134847 | 0.3192718E+03 |
| 4 | 6.412240 | 5.886639 | 6.439848 | 0.3189978E+03 |
| 5 | 5.351383 | 8.403631 | 7.090621 | 0.3189991E+03 |
| 6 | 4.751009 | 7.316505 | 4.378032 | 0.3192615E+03 |
| 7 | 7.513097 | 1.901145 | 9.813362 | 0.3192722E+03 |
| 8 | 3.680816 | 3.721185 | 9.907869 | 0.3188405E+03 |
| 9 | 1.932647 | 5.026492 | 8.217615 | 0.3188926E+03 |
| 10 | 5.380005 | 2.395840 | 11.785965 | 0.3189996E+03 |
| 11 | 7.074361 | 7.150188 | 8.927912 | 0.3189987E+03 |
| 12 | 6.115841 | 9.934731 | 9.538931 | 0.3192610E+03 |
| 13 | 2.523635 | 6.163626 | 10.462983 | 0.3188942E+03 |
| 14 | 4.716384 | 1.137502 | 9.290514 | 0.3189985E+03 |
| 15 | 2.992617 | 2.368261 | 7.525674 | 0.3190749E+03 |
| 16 | -0.341519 | 5.013052 | 10.313104 | 0.3192717E+03 |
| 17 | 1.098119 | 2.567903 | 9.519078 | 0.3189986E+03 |
| 18 | 2.821636 | 1.313810 | 11.355863 | 0.3189990E+03 |
| 19 | 2.055135 | -0.216847 | 8.907837 | 0.3192611E+03 |
| 20 | 0.659516 | 7.815636 | 8.631949 | 0.3192721E+03 |
| 21 | 4.490820 | 5.997369 | 8.538501 | 0.3188405E+03 |
| 22 | 5.648841 | 3.554161 | 7.983824 | 0.3188941E+03 |
| 23 | 3.455528 | 8.580085 | 9.155755 | 0.3189985E+03 |
| 24 | 4.290170 | 4.852080 | 12.426058 | 0.3190730E+03 |
| 25 | 1.761130 | 3.830258 | 12.007468 | 0.3189979E+03 |
| 26 | 3.423869 | 2.399910 | 14.068513 | 0.3192615E+03 |
| 27 | 6.239726 | 4.691104 | 10.228808 | 0.3188925E+03 |
| 28 | 2.793326 | 7.321925 | 6.659605 | 0.3189998E+03 |
| 29 | 4.665533 | 6.834924 | 6.088593 | 0.1107180E+06 |
| 30 | 3.692466 | 4.095904 | 7.720705 | 0.1107181E+06 |
| 31 | 5.871059 | 2.580486 | 9.909151 | 0.1107179E+06 |
| 32 | 5.459374 | 8.349888 | 9.066163 | 0.1107180E+06 |
| 33 | 2.301657 | 7.136442 | 8.535788 | 0.1107179E+06 |
| 34 | 4.479904 | 5.621624 | 10.726028 | 0.1107181E+06 |
| 35 | 1.319605 | 4.386268 | 10.190409 | 0.1107179E+06 |
| 36 | 2.712005 | 1.367871 | 9.380407 | 0.1107180E+06 |
| 37 | 6.853702 | 5.331919 | 8.257645 | 0.1107179E+06 |
| 38 | 3.508564 | 2.881907 | 12.358046 | 0.1107180E+06 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 39 | 0.437788 | 4.719111 | 10.255491 | 0.2047466E+00 | 0.7509951E+00 | 0.2180413E+01 | 0.6526352E+01 | 0.4958951E-02 | 0.3293850E+00 | -0.4710212E+00 | -0.1416362E+00 |
| 40 | 2.363221 | 0.526376 | 9.129584 | 0.2053382E+00 | 0.7336473E+00 | 0.2151536E+01 | 0.6712880E+01 | 0.1505895E-02 | 0.3274781E+00 | -0.4715445E+00 | -0.1440663E+00 |
| 41 | 2.774766 | 1.352595 | 10.418107 | 0.1229027E+00 | 0.4876949E+00 | 0.7828179E+00 | 0.4292732E+01 | 0.3047467E-02 | 0.1685135E+00 | -0.2151032E+00 | -0.4658974E-01 |
| 47 | 3.456947 | 5.898220 | 10.577363 | 0.1062026E+00 | 0.4103124E+00 | 0.5502374E+00 | 0.3999972E+01 | 0.1667695E-01 | 0.1367703E+00 | -0.1709625E+00 | -0.3419222E-01 |
| 52 | 2.537241 | 4.041023 | 10.045483 | 0.4073809E-01 | 0.1612953E+00 | 0.6199571E-01 | 0.2060595E+01 | 0.8131302E-02 | 0.4073105E-01 | -0.4113829E-01 | -0.4072350E-03 |
| 54 | 2.778305 | 4.586808 | 7.991316 | 0.1049681E+00 | 0.4055817E+00 | 0.5361413E+00 | 0.3968534E+01 | 0.1689744E-01 | 0.1346622E+00 | -0.1679289E+00 | -0.3326673E-01 |
| 55 | 4.407069 | 8.456167 | 9.110283 | 0.1117709E+00 | 0.4430133E+00 | 0.6338270E+00 | 0.4034080E+01 | 0.2503551E-01 | 0.1483002E+00 | -0.1858470E+00 | -0.3754684E-01 |
| 58 | 5.394077 | 5.130792 | 10.455227 | 0.1049480E+00 | 0.4055794E+00 | 0.5360054E+00 | 0.3967291E+01 | 0.1696141E-01 | 0.1346404E+00 | -0.1678859E+00 | -0.3324553E-01 |
| 59 | 6.742836 | 2.219963 | 9.858189 | 0.2047838E+00 | 0.7511863E+00 | 0.2181386E+01 | 0.6526666E+01 | 0.5091610E-02 | 0.3294786E+00 | -0.4711607E+00 | -0.1416821E+00 |
| 60 | 2.597084 | 3.382610 | 12.160611 | 0.1118355E+00 | 0.4432306E+00 | 0.6344945E+00 | 0.4035984E+01 | 0.2464042E-01 | 0.1484081E+00 | -0.1860085E+00 | -0.3760043E-01 |
| 62 | 1.874605 | 2.008676 | 9.455492 | 0.1126080E+00 | 0.4465036E+00 | 0.6445318E+00 | 0.4052630E+01 | 0.2425586E-01 | 0.1498137E+00 | -0.1880015E+00 | -0.3818779E-01 |
| 63 | 5.252738 | 1.830135 | 9.583420 | 0.1327012E+00 | 0.5229734E+00 | 0.9174717E+00 | 0.4549096E+01 | 0.1688109E-01 | 0.1862896E+00 | -0.2418358E+00 | -0.5554624E-01 |
| 65 | 5.601512 | 2.491141 | 10.894347 | 0.1327086E+00 | 0.5236579E+00 | 0.9190311E+00 | 0.4543572E+01 | 0.1564726E-01 | 0.1864129E+00 | -0.2419113E+00 | -0.5549840E-01 |
| 66 | 4.740041 | 3.166850 | 9.910150 | 0.4072343E-01 | 0.1611352E+00 | 0.6191515E-01 | 0.2061405E+01 | 0.7892261E-02 | 0.4069608E-01 | -0.4110835E-01 | -0.4122699E-03 |
| 67 | 6.297332 | 7.709275 | 8.991304 | 0.1124255E+00 | 0.4458223E+00 | 0.6422971E+00 | 0.4047864E+01 | 0.2451158E-01 | 0.1494966E+00 | -0.1875375E+00 | -0.3804098E-01 |
| 69 | 4.485452 | 5.816163 | 9.590125 | 0.7143614E-01 | 0.2814664E+00 | 0.2267295E+00 | 0.3011041E+01 | 0.8306754E-02 | 0.8222385E-01 | -0.9408110E-01 | -0.1185725E-01 |
| 70 | 4.849196 | 6.535239 | 10.816856 | 0.1603743E+00 | 0.6314840E+00 | 0.1374648E+01 | 0.5165853E+01 | 0.4059002E-01 | 0.2411704E+00 | -0.3244698E+00 | -0.8329939E-01 |
| 71 | 3.915921 | 3.910009 | 12.384036 | 0.8644333E-01 | 0.3475752E+00 | 0.3651577E+00 | 0.3350556E+01 | 0.5938722E-01 | 0.1064530E+00 | -0.1260121E+00 | -0.1955916E-01 |
| 72 | 4.257588 | 5.807095 | 6.062621 | 0.8646080E-01 | 0.3476519E+00 | 0.3653351E+00 | 0.3350945E+01 | 0.5935879E-01 | 0.1064821E+00 | -0.1260512E+00 | -0.1956911E-01 |
| 73 | 4.574164 | 6.402205 | 7.347214 | 0.3073139E-01 | 0.1193602E+00 | 0.3042712E-01 | 0.1740700E+01 | 0.1077541E-01 | 0.2855046E-01 | -0.2726087E-01 | 0.1289586E-02 |
| 75 | 4.961732 | 7.140158 | 8.796920 | 0.3049672E-01 | 0.1184341E+00 | 0.2988140E-01 | 0.1732041E+01 | 0.1191619E-01 | 0.2828622E-01 | -0.2696391E-01 | 0.1322310E-02 |
| 80 | 3.209786 | 2.577975 | 9.649508 | 0.3044574E-01 | 0.1182178E+00 | 0.2975476E-01 | 0.1730379E+01 | 0.1198902E-01 | 0.2822636E-01 | -0.2689828E-01 | 0.1328083E-02 |
| 81 | 3.598732 | 3.315501 | 11.099319 | 0.3068832E-01 | 0.1191773E+00 | 0.3031942E-01 | 0.1739301E+01 | 0.1085231E-01 | 0.2849977E-01 | -0.2720521E-01 | 0.1294556E-02 |
| 84 | 5.310222 | 7.820689 | 10.028777 | 0.8534838E-01 | 0.3428786E+00 | 0.3546841E+00 | 0.3325051E+01 | 0.5957434E-01 | 0.1046501E+00 | -0.1235806E+00 | -0.1893048E-01 |
| 85 | 5.397486 | 8.364993 | 8.028414 | 0.1229082E+00 | 0.4877147E+00 | 0.7828916E+00 | 0.4292882E+01 | 0.3025219E-02 | 0.1685234E+00 | -0.2151181E+00 | -0.4659468E-01 |
| 88 | 4.487423 | 2.633240 | 12.044899 | 0.1124452E+00 | 0.4464802E+00 | 0.6434341E+00 | 0.4043081E+01 | 0.2498459E-01 | 0.1496282E+00 | -0.1876363E+00 | -0.3800814E-01 |
| 90 | 5.807942 | 9.191448 | 9.317092 | 0.2053280E+00 | 0.7336960E+00 | 0.2151506E+01 | 0.6711875E+01 | 0.1501606E-02 | 0.3274692E+00 | -0.4715143E+00 | -0.1440452E+00 |
| 91 | 7.735469 | 4.999004 | 8.192500 | 0.2047698E+00 | 0.7509031E+00 | 0.2180552E+01 | 0.6528387E+01 | 0.4960867E-02 | 0.3294082E+00 | -0.4710907E+00 | -0.1416825E+00 |
| 92 | 1.949802 | 5.305933 | 10.328728 | 0.7988983E-01 | 0.3116951E+00 | 0.2943221E+00 | 0.3276190E+01 | 0.3368198E-01 | 0.9449802E-01 | -0.1110723E+00 | -0.1657425E-01 |
| 93 | 2.116056 | 6.039802 | 8.373295 | 0.7963100E-01 | 0.3103519E+00 | 0.2918044E+00 | 0.3272621E+01 | 0.3310564E-01 | 0.9404466E-01 | -0.1105013E+00 | -0.1645669E-01 |
| 95 | 3.149846 | 2.065373 | 11.819486 | 0.1215459E+00 | 0.4825399E+00 | 0.7644172E+00 | 0.4259057E+01 | 0.4283573E-02 | 0.1660552E+00 | -0.2114754E+00 | -0.4542022E-01 |
| 96 | 3.463542 | 2.625875 | 13.266267 | 0.2054683E+00 | 0.7343751E+00 | 0.2155261E+01 | 0.6713306E+01 | 0.1566734E-02 | 0.3278160E+00 | -0.4720383E+00 | -0.1442223E+00 |
| 98 | 5.635301 | 5.677351 | 8.401716 | 0.4060856E-01 | 0.1607010E+00 | 0.6148834E-01 | 0.2057267E+01 | 0.8111990E-02 | 0.4055870E-01 | -0.4094215E-01 | -0.3834531E-03 |
| 101 | 5.576658 | 6.334253 | 6.286392 | 0.1119807E+00 | 0.4438413E+00 | 0.6363748E+00 | 0.4039158E+01 | 0.2441613E-01 | 0.1486712E+00 | -0.1863822E+00 | -0.3771093E-01 |
| 102 | 4.715466 | 3.819411 | 7.869434 | 0.1061835E+00 | 0.4103170E+00 | 0.5501161E+00 | 0.3998728E+01 | 0.1674389E-01 | 0.1367506E+00 | -0.1709219E+00 | -0.3417134E-01 |
| 103 | 5.751081 | 3.089812 | 8.912506 | 0.7895110E-01 | 0.3078736E+00 | 0.2864382E+00 | 0.3252153E+01 | 0.3278419E-01 | 0.9303111E-01 | -0.1090938E+00 | -0.1606270E-01 |
| 104 | 6.056502 | 3.677419 | 10.072406 | 0.7947606E-01 | 0.3097447E+00 | 0.2905162E+00 | 0.3268410E+01 | 0.3319635E-01 | 0.9380630E-01 | -0.1101764E+00 | -0.1637013E-01 |
| 106 | 2.919545 | 7.887119 | 8.862230 | 0.1325629E+00 | 0.5224134E+00 | 0.9153864E+00 | 0.4546061E+01 | 0.1677280E-01 | 0.1860240E+00 | -0.2414447E+00 | -0.5542068E-01 |
| 107 | 2.571523 | 7.226245 | 7.550908 | 0.1328350E+00 | 0.5241188E+00 | 0.9208671E+00 | 0.4546786E+01 | 0.1583656E-01 | 0.1866471E+00 | -0.2422646E+00 | -0.5561744E-01 |
| 109 | 4.107108 | 5.083083 | 8.145672 | 0.7164764E-01 | 0.2823344E+00 | 0.2282228E+00 | 0.3016611E+01 | 0.7846579E-02 | 0.8254293E-01 | -0.9450227E-01 | -0.1195934E-01 |
| 111 | 2.861617 | 1.896991 | 8.417801 | 0.8533953E-01 | 0.3428353E+00 | 0.3545861E+00 | 0.3324896E+01 | 0.5960945E-01 | 0.1046347E+00 | -0.1235606E+00 | -0.1892588E-01 |
| 113 | 1.429828 | 7.496881 | 8.586957 | 0.2047492E+00 | 0.7512897E+00 | 0.2181120E+01 | 0.6523931E+01 | 0.5097453E-02 | 0.3294384E+00 | -0.4710543E+00 | -0.1416160E+00 |
| 114 | 6.223135 | 4.412071 | 8.118688 | 0.7970551E-01 | 0.3110022E+00 | 0.2928152E+00 | 0.3270872E+01 | 0.3376403E-01 | 0.9421906E-01 | -0.1106876E+00 | -0.1646850E-01 |
| 115 | 3.764561 | 1.261504 | 9.336123 | 0.1116138E+00 | 0.4424147E+00 | 0.6318911E+00 | 0.4030080E+01 | 0.2533412E-01 | 0.1480261E+00 | -0.1854484E+00 | -0.3742238E-01 |
| 118 | 3.432191 | 6.550839 | 8.535509 | 0.4087431E-01 | 0.1618058E+00 | 0.6249435E-01 | 0.2065554E+01 | 0.7854596E-02 | 0.4089340E-01 | -0.4133536E-01 | -0.4419577E-03 |
| 119 | 1.216927 | 3.428755 | 9.835353 | 0.1320003E+00 | 0.5209237E+00 | 0.9084228E+00 | 0.4526864E+01 | 0.1565123E-01 | 0.1850769E+00 | -0.2399229E+00 | -0.5484598E-01 |
| 120 | 1.565190 | 4.091924 | 11.142446 | 0.1320801E+00 | 0.5205701E+00 | 0.9082751E+00 | 0.4534502E+01 | 0.1611576E-01 | 0.1851169E+00 | -0.2400913E+00 | -0.5497441E-01 |
| 121 | 5.023670 | 7.651786 | 6.627071 | 0.1215396E+00 | 0.4825019E+00 | 0.7643122E+00 | 0.4259025E+01 | 0.4280747E-02 | 0.1660415E+00 | -0.2114575E+00 | -0.4541600E-01 |
| 122 | 6.528522 | 4.999595 | 9.279145 | 0.8033166E-01 | 0.3133211E+00 | 0.2978120E+00 | 0.3289284E+01 | 0.3374031E-01 | 0.9516195E-01 | -0.1119936E+00 | -0.1683166E-01 |
| 123 | 4.710969 | 7.090735 | 5.180323 | 0.2054591E+00 | 0.7344125E+00 | 0.2155220E+01 | 0.6712464E+01 | 0.1564667E-02 | 0.3278070E+00 | -0.4720108E+00 | -0.1442038E+00 |
| 124 | 2.421471 | 6.627603 | 9.533353 | 0.7871441E-01 | 0.3069612E+00 | 0.2845217E+00 | 0.3245538E+01 | 0.3269719E-01 | 0.9267081E-01 | -0.1086013E+00 | -0.1593050E-01 |
| 125 | 3.323106 | 3.182333 | 7.629788 | 0.1603781E+00 | 0.6314929E+00 | 0.1374699E+01 | 0.5165986E+01 | 0.4059259E-01 | 0.2411773E+00 | -0.3244814E+00 | -0.8330407E-01 |
| 126 | 3.686586 | 3.901882 | 8.856452 | 0.7152065E-01 | 0.2818300E+00 | 0.2273780E+00 | 0.3013087E+01 | 0.8287840E-02 | 0.8235411E-01 | -0.9425071E-01 | -0.1189660E-01 |
| 127 | 3.686293 | 7.084070 | 6.401168 | 0.1122759E+00 | 0.4457823E+00 | 0.6412603E+00 | 0.4039257E+01 | 0.2517772E-01 | 0.1493233E+00 | -0.1872010E+00 | -0.3787769E-01 |
| 128 | 6.955959 | 6.289410 | 8.612133 | 0.1321794E+00 | 0.5216064E+00 | 0.9110591E+00 | 0.4531167E+01 | 0.1580354E-01 | 0.1854130E+00 | -0.2404244E+00 | -0.5501138E-01 |
| 129 | 6.608142 | 5.625571 | 7.305230 | 0.1319799E+00 | 0.5201798E+00 | 0.9067945E+00 | 0.4532167E+01 | 0.1595388E-01 | 0.1849275E+00 | -0.2398101E+00 | -0.5488258E-01 |
| 130 | 4.064896 | 4.634946 | 10.300848 | 0.7172482E-01 | 0.2826679E+00 | 0.2288193E+00 | 0.3018462E+01 | 0.7824358E-02 | 0.8266225E-01 | -0.9465752E-01 | -0.1199527E-01 |
| 131 | 3.797237 | 4.512127 | 6.828254 | 0.1597282E+00 | 0.6294204E+00 | 0.1363526E+01 | 0.5148038E+01 | 0.3941900E-01 | 0.2399151E+00 | -0.3224751E+00 | -0.8255999E-01 |
| 132 | 1.644255 | 4.718275 | 9.168108 | 0.8013076E-01 | 0.3125307E+00 | 0.2961339E+00 | 0.3283869E+01 | 0.3367601E-01 | 0.9485138E-01 | -0.1115701E+00 | -0.1671869E-01 |
| 133 | 4.375458 | 5.205317 | 11.618457 | 0.1597414E+00 | 0.6294523E+00 | 0.1363721E+01 | 0.5148485E+01 | 0.3942285E-01 | 0.2399390E+00 | -0.3225148E+00 | -0.8257589E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 42 | 3.110379 | 5.821339 | 8.391335 | 0.2320258E-01 | 0.7781185E-01 | 0.6273703E-02 | 0.1671583E+01 | -0.1859368E+01 | 0.1838818E-01 | -0.1732340E-01 | 0.1064780E-02 |
| 44 | 2.817724 | 4.786315 | 10.195176 | 0.2316207E-01 | 0.7746170E-01 | 0.6203994E-02 | 0.1674256E+01 | -0.1853818E+01 | 0.1831406E-01 | -0.1726270E-01 | 0.1051363E-02 |
| 45 | 2.868415 | 3.652396 | 11.060108 | 0.2040708E-01 | 0.6598743E-01 | 0.5251077E-02 | 0.1591427E+01 | -0.2554508E+01 | 0.1537350E-01 | -0.1425014E-01 | 0.1123361E-02 |
| 46 | 5.668974 | 6.752473 | 8.746405 | 0.2025095E-01 | 0.6516306E-01 | 0.5116167E-02 | 0.1591062E+01 | -0.2545365E+01 | 0.1518045E-01 | -0.1407013E-01 | 0.1110318E-02 |
| 48 | 4.186808 | 7.343929 | 8.840149 | 0.2033823E-01 | 0.6565727E-01 | 0.5168286E-02 | 0.1590446E+01 | -0.2512299E+01 | 0.1529389E-01 | -0.1417347E-01 | 0.1120425E-02 |
| 49 | 3.347168 | 6.280977 | 9.296289 | 0.2312931E-01 | 0.7744010E-01 | 0.6188526E-02 | 0.1670777E+01 | -0.1849283E+01 | 0.1829773E-01 | -0.1723544E-01 | 0.1062295E-02 |
| 51 | 2.581052 | 4.327558 | 9.287674 | 0.2314413E-01 | 0.7733114E-01 | 0.6210078E-02 | 0.1674918E+01 | -0.1864466E+01 | 0.1828533E-01 | -0.1723787E-01 | 0.1047457E-02 |
| 53 | 2.136764 | 2.708699 | 10.825704 | 0.1118457E-01 | 0.4052232E-01 | 0.9638815E-03 | 0.9512269E+00 | -0.1150981E+01 | 0.8359800E-02 | -0.6589020E-02 | 0.1770780E-02 |
| 56 | 5.355176 | 4.932217 | 8.251874 | 0.2311006E-01 | 0.7726397E-01 | 0.6164721E-02 | 0.1672263E+01 | -0.1851049E+01 | 0.1826090E-01 | -0.1720580E-01 | 0.1055096E-02 |
| 61 | 3.985177 | 2.374250 | 9.606114 | 0.2030290E-01 | 0.6551646E-01 | 0.5146493E-02 | 0.1589252E+01 | -0.2513769E+01 | 0.1525783E-01 | -0.1413655E-01 | 0.1121282E-02 |
| 64 | 4.210105 | 1.889765 | 10.698126 | 0.1121256E-01 | 0.4048461E-01 | 0.9637085E-03 | 0.9560872E+00 | -0.1152676E+01 | 0.8360220E-02 | -0.6599286E-02 | 0.1760934E-02 |
| 68 | 4.310846 | 5.767491 | 7.139971 | 0.2121775E-01 | 0.6912794E-01 | 0.4426606E-02 | 0.1621033E+01 | -0.1641959E+01 | 0.1619043E-01 | -0.1509888E-01 | 0.1091552E-02 |
| 74 | 4.913084 | 7.178383 | 7.829899 | 0.1818145E-01 | 0.5600510E-01 | 0.4083453E-02 | 0.1546797E+01 | -0.3443998E+01 | 0.1294370E-01 | -0.1188613E-01 | 0.1057570E-02 |
| 76 | 4.936494 | 6.965613 | 9.490604 | 0.2110722E-01 | 0.6894971E-01 | 0.4383481E-02 | 0.1611137E+01 | -0.1635157E+01 | 0.1612026E-01 | -0.1500309E-01 | 0.1117167E-02 |
| 77 | 4.085972 | 4.859255 | 9.223209 | 0.2450248E-01 | 0.7749143E-01 | 0.8425465E-02 | 0.1838129E+01 | -0.4159458E+01 | 0.1885021E-01 | -0.1832756E-01 | 0.5226492E-03 |
| 78 | 3.259310 | 2.539516 | 10.616326 | 0.1816165E-01 | 0.5593725E-01 | 0.4072955E-02 | 0.1545863E+01 | -0.3443295E+01 | 0.1292585E-01 | -0.1186738E-01 | 0.1058466E-02 |
| 79 | 2.503957 | 2.964412 | 9.700019 | 0.2025989E-01 | 0.6523016E-01 | 0.5120100E-02 | 0.1590596E+01 | -0.2536281E+01 | 0.1519481E-01 | -0.1408208E-01 | 0.1112728E-02 |
| 83 | 6.036052 | 7.008739 | 7.621219 | 0.1118528E-01 | 0.4051732E-01 | 0.9635852E-03 | 0.9514455E+00 | -0.1150927E+01 | 0.8359138E-02 | -0.6588946E-02 | 0.1770192E-02 |
| 86 | 4.824789 | 3.436586 | 9.150710 | 0.2311707E-01 | 0.7739695E-01 | 0.6176420E-02 | 0.1670234E+01 | -0.1847361E+01 | 0.1828578E-01 | -0.1722233E-01 | 0.1063452E-02 |
| 87 | 4.358271 | 3.062718 | 10.961825 | 0.2027116E-01 | 0.6500132E-01 | 0.5099143E-02 | 0.1597675E+01 | -0.2551831E+01 | 0.1516068E-01 | -0.1407103E-01 | 0.1089652E-02 |
| 89 | 5.062060 | 3.895197 | 10.054487 | 0.2316184E-01 | 0.7768627E-01 | 0.6240516E-02 | 0.1669388E+01 | -0.1854581E+01 | 0.1835140E-01 | -0.1728124E-01 | 0.1070166E-02 |
| 94 | 2.195796 | 5.725454 | 9.283050 | 0.3128038E-01 | 0.1095582E+00 | 0.1783816E-01 | 0.1953237E+01 | -0.8234398E+01 | 0.2717609E-01 | -0.2696262E-01 | 0.2134714E-03 |
| 97 | 3.235268 | 2.752061 | 8.956400 | 0.2109477E-01 | 0.6891430E-01 | 0.4376639E-02 | 0.1610380E+01 | -0.1634358E+01 | 0.1610981E-01 | -0.1499104E-01 | 0.1118765E-02 |
| 99 | 5.590823 | 5.390870 | 9.158857 | 0.2311898E-01 | 0.7720832E-01 | 0.6190416E-02 | 0.1674545E+01 | -0.1864550E+01 | 0.1825509E-01 | -0.1720809E-01 | 0.1046994E-02 |
| 100 | 5.305891 | 6.064239 | 7.387985 | 0.2040443E-01 | 0.6594676E-01 | 0.5256879E-02 | 0.1592064E+01 | -0.2571602E+01 | 0.1536577E-01 | -0.1424485E-01 | 0.1120918E-02 |
| 105 | 5.976806 | 3.992518 | 9.163414 | 0.3130071E-01 | 0.1096638E+00 | 0.1787953E-01 | 0.1953469E+01 | -0.8307831E+01 | 0.2720335E-01 | -0.2699073E-01 | 0.2126138E-03 |
| 110 | 3.815163 | 6.655185 | 7.483352 | 0.2029665E-01 | 0.6510616E-01 | 0.5109242E-02 | 0.1598447E+01 | -0.2542053E+01 | 0.1518722E-01 | -0.1409791E-01 | 0.1089315E-02 |
| 112 | 3.861717 | 3.949705 | 11.306616 | 0.2120717E-01 | 0.6909808E-01 | 0.4420691E-02 | 0.1620386E+01 | -0.1641240E+01 | 0.1618158E-01 | -0.1508864E-01 | 0.1092941E-02 |
| 117 | 3.962943 | 7.827007 | 7.748396 | 0.1121378E-01 | 0.4047173E-01 | 0.9617713E-03 | 0.9565654E+00 | -0.1151463E+01 | 0.8358366E-02 | -0.6598799E-02 | 0.1759567E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 43 | 3.182712 | 5.215861 | 9.280448 | 0.1287904E-01 | 0.4898071E-01 | 0.8328338E-03 | 0.9955437E+00 | -0.2792976E+00 | 0.1019522E-01 | -0.8145263E-02 | 0.2049958E-02 |
| 50 | 4.126246 | 2.108412 | 10.609426 | 0.1107972E-01 | 0.3724416E-01 | 0.5714554E-03 | 0.1018832E+01 | -0.7324674E+00 | 0.7788425E-02 | -0.6265810E-02 | 0.1522615E-02 |
| 57 | 4.989469 | 4.502536 | 9.165880 | 0.1287374E-01 | 0.4894231E-01 | 0.8317762E-03 | 0.9956427E+00 | -0.2809130E+00 | 0.1018743E-01 | -0.8139280E-02 | 0.2048149E-02 |
| 82 | 2.335191 | 2.814425 | 10.719711 | 0.1105446E-01 | 0.3730847E-01 | 0.5736771E-03 | 0.1013215E+01 | -0.7366290E+00 | 0.7793141E-02 | -0.6259164E-02 | 0.1533977E-02 |
| 108 | 4.045817 | 7.610822 | 7.836060 | 0.1108531E-01 | 0.3728043E-01 | 0.5738894E-03 | 0.1018697E+01 | -0.7362586E+00 | 0.7795800E-02 | -0.6271493E-02 | 0.1524308E-02 |
| 116 | 5.837751 | 6.903055 | 7.727184 | 0.1105538E-01 | 0.3730415E-01 | 0.5735640E-03 | 0.1013473E+01 | -0.7368184E+00 | 0.7792639E-02 | -0.6259242E-02 | 0.1533398E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 84 | 1 | 14 | 2.125885 | 2.126272 | 25 |
| 2 | 70 | 1 | 18 | 1.874199 | 1.874411 | 23 |
| 3 | 72 | 2 | 3 | 2.120558 | 2.120945 | 25 |
| 4 | 131 | 2 | 8 | 1.875747 | 1.875958 | 23 |
| 5 | 101 | 3 | 5 | 2.018318 | 2.018688 | 23 |
| 6 | 121 | 3 | 6 | 1.983757 | 1.984099 | 23 |
| 7 | 123 | 3 | 7 | 1.779113 | 1.779116 | 21 |
| 8 | 73 | 3 | 30 | 2.595009 | 2.595044 | 29 |
| 9 | 127 | 3 | 38 | 2.017023 | 2.017429 | 23 |
| 10 | 91 | 4 | 28 | 1.779637 | 1.779648 | 21 |
| 11 | 129 | 5 | 28 | 1.951151 | 1.951468 | 23 |
| 12 | 85 | 6 | 14 | 1.979222 | 1.979554 | 23 |
| 13 | 126 | 8 | 11 | 2.219062 | 2.219297 | 25 |
| 14 | 54 | 8 | 12 | 2.051798 | 2.052149 | 25 |
| 15 | 125 | 8 | 23 | 1.874187 | 1.874400 | 23 |
| 16 | 109 | 8 | 30 | 2.218497 | 2.218737 | 25 |
| 17 | 102 | 8 | 31 | 2.046979 | 2.047322 | 25 |
| 18 | 59 | 9 | 10 | 1.779598 | 1.779609 | 21 |
| 19 | 66 | 9 | 11 | 2.469486 | 2.469530 | 28 |
| 20 | 65 | 9 | 13 | 1.948758 | 1.949065 | 23 |
| 21 | 63 | 9 | 20 | 1.948894 | 1.949209 | 23 |
| 22 | 103 | 9 | 31 | 2.168942 | 2.169313 | 25 |
| 23 | 104 | 9 | 37 | 2.166288 | 2.166653 | 25 |
| 24 | 130 | 11 | 18 | 2.218015 | 2.218253 | 25 |
| 25 | 52 | 11 | 21 | 2.469308 | 2.469344 | 28 |
| 26 | 80 | 11 | 22 | 2.599019 | 2.599054 | 29 |
| 27 | 81 | 11 | 33 | 2.595655 | 2.595693 | 29 |
| 28 | 93 | 12 | 15 | 2.165477 | 2.165844 | 25 |
| 29 | 132 | 12 | 21 | 2.162782 | 2.163145 | 25 |
| 30 | 88 | 13 | 33 | 2.016390 | 2.016796 | 23 |
| 31 | 67 | 14 | 16 | 2.016575 | 2.017077 | 25 |
| 32 | 90 | 14 | 17 | 1.779378 | 1.779383 | 21 |
| 33 | 75 | 14 | 30 | 2.598244 | 2.598280 | 29 |
| 34 | 55 | 14 | 32 | 2.019014 | 2.019077 | 23 |
| 35 | 124 | 15 | 19 | 2.170190 | 2.170559 | 25 |
| 36 | 113 | 15 | 29 | 1.779657 | 1.779669 | 21 |
| 37 | 118 | 15 | 30 | 2.467778 | 2.467821 | 28 |
| 38 | 106 | 15 | 32 | 1.949329 | 1.949645 | 23 |
| 39 | 107 | 15 | 38 | 1.948385 | 1.948693 | 23 |
| 40 | 128 | 16 | 28 | 1.950397 | 1.950711 | 23 |
| 41 | 47 | 18 | 19 | 2.046936 | 2.047278 | 25 |
| 42 | 69 | 18 | 30 | 2.219589 | 2.219822 | 25 |
| 43 | 133 | 18 | 34 | 1.875713 | 1.875921 | 25 |
| 44 | 58 | 18 | 37 | 2.051845 | 2.052193 | 25 |
| 45 | 92 | 19 | 21 | 2.164021 | 2.164384 | 25 |
| 46 | 115 | 20 | 22 | 2.019576 | 2.019994 | 25 |
| 47 | 39 | 21 | 24 | 1.779676 | 1.779686 | 21 |
| 48 | 119 | 21 | 25 | 1.950946 | 1.951263 | 23 |
| 49 | 120 | 21 | 35 | 1.950845 | 1.951161 | 23 |
| 50 | 111 | 22 | 23 | 2.125926 | 2.126316 | 25 |
| 51 | 62 | 22 | 25 | 2.015921 | 2.016325 | 23 |
| 52 | 41 | 22 | 26 | 1.979234 | 1.979569 | 23 |
| 53 | 40 | 22 | 27 | 1.779362 | 1.779366 | 21 |
| 54 | 95 | 26 | 33 | 1.983727 | 1.984069 | 23 |
| 55 | 98 | 28 | 30 | 2.470812 | 2.470850 | 28 |
| 56 | 114 | 28 | 31 | 2.164969 | 2.165333 | 25 |
| 57 | 122 | 28 | 37 | 2.161734 | 2.162093 | 25 |
| 58 | 71 | 33 | 34 | 2.120639 | 2.121024 | 25 |
| 59 | 60 | 33 | 35 | 2.018861 | 2.018976 | 23 |
| 60 | 96 | 33 | 36 | 1.779098 | 1.779104 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 8532.28 |
| System | 470.02 |
| Elapsed | 9207.45 |
Report data
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