GENERAL INFO
| Title: | /AsMoW As02Mo01W04O23-2H-iso-18 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115753 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2As2MoO23W4 |
| 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: | -4 |
| 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 | 0.75 |
| System | 0.05 |
| Elapsed | 2.01 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.49 |
| System | 0.05 |
| Elapsed | 1.93 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.59 |
| System | 0.05 |
| Elapsed | 2.53 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.00 |
| System | 0.04 |
| Elapsed | 1.58 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.69 |
| System | 0.05 |
| Elapsed | 3.61 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -209.8515 | eV |
| Kinetic Energy | 243.3413 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.3497 | eV |
| XC Energy | -232.7863 | eV |
| Solvation | -23.3410 | eV |
| Total Bonding Energy | -256.9873 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000038407 |
| Orthogonalized Fragments: | 0.00031626212579 |
| SCF: | 0.00017758790344 |
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 |
|---|---|---|---|
| -1.39469274 | -1.29826474 | -3.67938588 | 4.14349366 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.07560647 | 24.17125190 | -24.18100356 | -5.76852664 | -10.93676018 | 22.84413311 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.607154 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.484 | 38.409 | 138.280 | 224.173 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 82.098 | 83.876 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 127.273 | 133.234 | |
| G (kJ.mol-1 // kcal.mol-1) | -24721.7 // -5908.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.034004 | 1.113885 | -2.522854 |
| W | 1.565082 | -1.177656 | 2.294373 |
| W | -1.567664 | 0.166594 | 2.491377 |
| W | -2.538749 | 1.753969 | -0.335777 |
| O | 1.165033 | -0.309977 | -2.811137 |
| O | 2.417377 | -1.438607 | 0.581755 |
| O | 0.090898 | -0.249606 | 3.306531 |
| O | -2.855864 | 0.426319 | 1.030391 |
| O | -1.143458 | 2.389569 | -1.498242 |
| O | 1.029654 | -2.822877 | 2.609645 |
| O | 2.912449 | -1.056947 | 3.404148 |
| O | 3.629223 | 0.063681 | -1.493636 |
| O | 3.004898 | -2.501714 | -2.052311 |
| O | 1.137183 | 2.563292 | -3.035894 |
| O | -0.943521 | 1.004555 | -4.003798 |
| O | -3.038730 | 3.249520 | 0.421859 |
| O | -3.864696 | 1.416330 | -1.426008 |
| O | -2.190291 | 1.255510 | 3.696489 |
| O | -2.514932 | -1.424553 | 3.033273 |
| O | -0.730008 | 1.699973 | 1.306936 |
| O | 1.925261 | 0.946827 | 1.881759 |
| O | 1.104588 | 0.961497 | -0.707417 |
| O | 1.389709 | 3.467992 | 0.679807 |
| O | -1.370755 | -0.092258 | -1.421648 |
| O | -2.299914 | -2.614198 | -0.532511 |
| O | -0.489868 | -1.050029 | 1.068943 |
| O | 0.439910 | -2.248087 | -1.199584 |
| Mo | 2.319209 | -1.082075 | -1.317053 |
| As | 0.981808 | 1.862079 | 0.788749 |
| As | -0.986338 | -1.599071 | -0.526900 |
| H | -3.183990 | -1.273038 | 3.730293 |
| H | 0.906997 | 2.967900 | -3.895958 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 32 |
| 3,+1 | 13 |
| 3,-1 | 41 |
| 3,+3 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.034004 | 1.113885 | -2.522854 | 0.4361414E+07 |
| 2 | 1.565082 | -1.177656 | 2.294373 | 0.4361415E+07 |
| 3 | -1.567664 | 0.166594 | 2.491377 | 0.4361414E+07 |
| 4 | -2.538749 | 1.753969 | -0.335777 | 0.4361416E+07 |
| 5 | 1.165033 | -0.309977 | -2.811137 | 0.3190392E+03 |
| 6 | 2.417377 | -1.438607 | 0.581755 | 0.3188655E+03 |
| 7 | 0.090898 | -0.249606 | 3.306531 | 0.3189865E+03 |
| 8 | -2.855864 | 0.426319 | 1.030391 | 0.3189321E+03 |
| 9 | -1.143458 | 2.389569 | -1.498242 | 0.3189332E+03 |
| 10 | 1.029654 | -2.822877 | 2.609645 | 0.3192688E+03 |
| 11 | 2.912449 | -1.056947 | 3.404148 | 0.3192760E+03 |
| 12 | 3.629223 | 0.063681 | -1.493636 | 0.3194126E+03 |
| 13 | 3.004898 | -2.501714 | -2.052311 | 0.3194180E+03 |
| 14 | 1.137183 | 2.563292 | -3.035894 | 0.3187500E+03 |
| 15 | -0.943521 | 1.004555 | -4.003798 | 0.3193455E+03 |
| 16 | -3.038730 | 3.249520 | 0.421859 | 0.3192706E+03 |
| 17 | -3.864696 | 1.416330 | -1.426008 | 0.3192709E+03 |
| 18 | -2.190291 | 1.255510 | 3.696489 | 0.3193510E+03 |
| 19 | -2.514932 | -1.424553 | 3.033273 | 0.3187470E+03 |
| 20 | -0.730008 | 1.699973 | 1.306936 | 0.3189738E+03 |
| 21 | 1.925261 | 0.946827 | 1.881759 | 0.3190832E+03 |
| 22 | 1.104588 | 0.961497 | -0.707417 | 0.3189579E+03 |
| 23 | 1.389709 | 3.467992 | 0.679807 | 0.3192358E+03 |
| 24 | -1.370755 | -0.092258 | -1.421648 | 0.3189719E+03 |
| 25 | -2.299914 | -2.614198 | -0.532511 | 0.3192381E+03 |
| 26 | -0.489868 | -1.050029 | 1.068943 | 0.3189365E+03 |
| 27 | 0.439910 | -2.248087 | -1.199584 | 0.3191202E+03 |
| 28 | 2.319209 | -1.082075 | -1.317053 | 0.1240647E+06 |
| 29 | 0.981808 | 1.862079 | 0.788749 | 0.4276101E+05 |
| 30 | -0.986338 | -1.599071 | -0.526900 | 0.4276102E+05 |
| 31 | -3.183990 | -1.273038 | 3.730293 | 0.4638722E+00 |
| 32 | 0.906997 | 2.967900 | -3.895958 | 0.4646758E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.498460 | 1.137528 | -1.219736 | 0.3212049E-01 | 0.1242933E+00 | 0.1854150E-01 | 0.1799433E+01 | -0.2365555E+01 | 0.3003462E-01 | -0.2899590E-01 | 0.1038713E-02 |
| 34 | -1.817495 | 1.248584 | 0.870409 | 0.3196877E-01 | 0.1233543E+00 | 0.1802256E-01 | 0.1798879E+01 | -0.2294280E+01 | 0.2980486E-01 | -0.2877115E-01 | 0.1033712E-02 |
| 36 | -1.778197 | -0.279011 | 0.190736 | 0.1109758E-01 | 0.4230617E-01 | 0.1487388E-02 | 0.8993386E+00 | -0.1464997E+01 | 0.8636343E-02 | -0.6696144E-02 | 0.1940199E-02 |
| 42 | -0.321309 | 1.882379 | -0.302759 | 0.1114919E-01 | 0.4238699E-01 | 0.1502902E-02 | 0.9045927E+00 | -0.1479083E+01 | 0.8662121E-02 | -0.6727495E-02 | 0.1934626E-02 |
| 44 | 0.117988 | -0.162882 | -0.198048 | 0.8704717E-02 | 0.3153667E-01 | 0.1024599E-02 | 0.8048626E+00 | -0.2024363E+01 | 0.6313724E-02 | -0.4743280E-02 | 0.1570444E-02 |
| 47 | 0.325514 | 0.711276 | 2.076109 | 0.1146651E-01 | 0.4771357E-01 | 0.1520719E-02 | 0.8420863E+00 | -0.1269752E+01 | 0.9626384E-02 | -0.7324376E-02 | 0.2302008E-02 |
| 49 | 0.099133 | -0.750361 | -1.743924 | 0.1142690E-01 | 0.4724179E-01 | 0.1529537E-02 | 0.8456044E+00 | -0.1293765E+01 | 0.9538126E-02 | -0.7265804E-02 | 0.2272321E-02 |
| 50 | 0.842960 | -1.439915 | 0.237241 | 0.9231937E-02 | 0.3785794E-01 | 0.9896956E-03 | 0.7395104E+00 | -0.1300430E+01 | 0.7476170E-02 | -0.5487856E-02 | 0.1988314E-02 |
| 58 | 0.271617 | 0.194172 | 0.487491 | 0.8922353E-02 | 0.3212468E-01 | 0.1134538E-02 | 0.8233290E+00 | -0.2515521E+01 | 0.6456162E-02 | -0.4881154E-02 | 0.1575007E-02 |
| 60 | 0.139845 | -0.781358 | 2.097659 | 0.3208756E-01 | 0.1279632E+00 | 0.1879505E-01 | 0.1744842E+01 | -0.2177580E+01 | 0.3063034E-01 | -0.2926989E-01 | 0.1360452E-02 |
| 63 | 0.368518 | 0.267977 | 1.377991 | 0.9610529E-02 | 0.3534281E-01 | 0.7947648E-03 | 0.8470147E+00 | -0.1076943E+01 | 0.7137796E-02 | -0.5439891E-02 | 0.1697906E-02 |
| 65 | 1.726334 | 0.020499 | 0.454927 | 0.8956352E-02 | 0.3660208E-01 | 0.9407178E-03 | 0.7272090E+00 | -0.1314300E+01 | 0.7209404E-02 | -0.5268287E-02 | 0.1941117E-02 |
| 70 | 1.407887 | 0.045933 | -1.521251 | 0.2878100E-01 | 0.1160985E+00 | 0.1395014E-01 | 0.1604340E+01 | -0.1855508E+01 | 0.2711064E-01 | -0.2519666E-01 | 0.1913982E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 35 | -3.031812 | -1.303693 | 3.572659 | 0.3364122E+00 | -0.1751200E+01 | 0.6374545E+01 | -0.6403197E+01 | 0.1778982E-02 | 0.1753534E+00 | -0.7885068E+00 | -0.6131535E+00 |
| 37 | -2.236169 | 0.314922 | 1.706114 | 0.1361102E+00 | 0.5267136E+00 | 0.9601913E+00 | 0.4711830E+01 | 0.4943999E-01 | 0.1911933E+00 | -0.2507082E+00 | -0.5951491E-01 |
| 38 | 0.511762 | -1.112063 | 1.634432 | 0.4664269E-01 | 0.1832346E+00 | 0.8386985E-01 | 0.2272889E+01 | 0.3206145E-02 | 0.4789211E-01 | -0.4997556E-01 | -0.2083449E-02 |
| 39 | -1.925586 | 0.790567 | -0.871899 | 0.4340985E-01 | 0.1642623E+00 | 0.6745961E-01 | 0.2249344E+01 | 0.5742682E-01 | 0.4277214E-01 | -0.4447872E-01 | -0.1706575E-02 |
| 40 | -2.689646 | 1.049497 | 0.395222 | 0.1475689E+00 | 0.5628920E+00 | 0.1134586E+01 | 0.5044826E+01 | 0.4662160E-01 | 0.2121358E+00 | -0.2835487E+00 | -0.7141284E-01 |
| 41 | -1.902280 | 0.755901 | 3.141935 | 0.2415303E+00 | 0.9532286E+00 | 0.3346603E+01 | 0.6771769E+01 | 0.4990453E-02 | 0.4278316E+00 | -0.6173560E+00 | -0.1895244E+00 |
| 43 | -1.586105 | 1.717326 | 0.493390 | 0.4303571E-01 | 0.1623516E+00 | 0.6584601E-01 | 0.2243218E+01 | 0.5790607E-01 | 0.4223319E-01 | -0.4387848E-01 | -0.1645287E-02 |
| 45 | -1.789579 | 2.075100 | -0.954344 | 0.1504019E+00 | 0.5718774E+00 | 0.1178957E+01 | 0.5125452E+01 | 0.4824388E-01 | 0.2174433E+00 | -0.2919173E+00 | -0.7447398E-01 |
| 46 | -1.160488 | -0.872060 | -0.956071 | 0.1489363E+00 | 0.3447502E+00 | 0.7044709E+00 | 0.8364558E+01 | 0.2135465E-01 | 0.1776118E+00 | -0.2690361E+00 | -0.9142427E-01 |
| 48 | -1.024665 | -0.471761 | 1.727416 | 0.8325048E-01 | 0.3444634E+00 | 0.3414118E+00 | 0.3175275E+01 | 0.5163879E-01 | 0.1029841E+00 | -0.1198524E+00 | -0.1686830E-01 |
| 51 | -0.675740 | -0.062774 | 2.906917 | 0.1611934E+00 | 0.6445948E+00 | 0.1420719E+01 | 0.5103937E+01 | 0.9686943E-01 | 0.2445146E+00 | -0.3278805E+00 | -0.8336590E-01 |
| 52 | -0.628463 | 1.773904 | -1.968083 | 0.1321527E+00 | 0.5116106E+00 | 0.8997984E+00 | 0.4618138E+01 | 0.4648445E-01 | 0.1837138E+00 | -0.2395249E+00 | -0.5581113E-01 |
| 53 | -0.294394 | -1.904557 | -0.851698 | 0.1831758E+00 | 0.4819421E+00 | 0.1246901E+01 | 0.8447569E+01 | 0.2444175E-01 | 0.2499586E+00 | -0.3794318E+00 | -0.1294731E+00 |
| 54 | -0.751582 | -1.329404 | 0.239682 | 0.1607733E+00 | 0.3977639E+00 | 0.8947225E+00 | 0.8235268E+01 | 0.2633040E-01 | 0.2027812E+00 | -0.3061214E+00 | -0.1033402E+00 |
| 55 | -0.709688 | 0.466037 | -1.932929 | 0.9484629E-01 | 0.3635209E+00 | 0.4231630E+00 | 0.3739249E+01 | 0.3149905E-01 | 0.1172241E+00 | -0.1435680E+00 | -0.2634389E-01 |
| 57 | -0.525585 | 1.053322 | -3.321970 | 0.2402535E+00 | 0.9522171E+00 | 0.3319751E+01 | 0.6719344E+01 | 0.5736217E-02 | 0.4252976E+00 | -0.6125409E+00 | -0.1872433E+00 |
| 61 | 0.287137 | -0.008026 | 0.210064 | 0.9078224E-02 | 0.3276393E-01 | 0.1586499E-02 | 0.8309061E+00 | 0.1861297E+01 | 0.6594978E-02 | -0.4998974E-02 | 0.1596005E-02 |
| 64 | 0.160822 | 1.773211 | 1.039058 | 0.1483481E+00 | 0.3424023E+00 | 0.6958691E+00 | 0.8366547E+01 | 0.2072269E-01 | 0.1764306E+00 | -0.2672606E+00 | -0.9083001E-01 |
| 66 | 0.549223 | 1.056971 | -1.557654 | 0.8527370E-01 | 0.3556742E+00 | 0.3641041E+00 | 0.3200756E+01 | 0.5274352E-01 | 0.1067135E+00 | -0.1245084E+00 | -0.1779492E-01 |
| 67 | 0.610465 | 0.353650 | -2.655869 | 0.1657413E+00 | 0.6612457E+00 | 0.1506564E+01 | 0.5211567E+01 | 0.9959356E-01 | 0.2537962E+00 | -0.3422810E+00 | -0.8848480E-01 |
| 68 | 1.318516 | -1.654174 | -1.237517 | 0.6992144E-01 | 0.2797302E+00 | 0.2215116E+00 | 0.2923419E+01 | 0.1459119E-01 | 0.8069540E-01 | -0.9145824E-01 | -0.1076284E-01 |
| 69 | 0.570702 | 1.888302 | -2.813245 | 0.1488344E+00 | 0.5609287E+00 | 0.1161627E+01 | 0.5135048E+01 | 0.1289734E+00 | 0.2135046E+00 | -0.2867770E+00 | -0.7327244E-01 |
| 71 | 1.032511 | 1.430789 | 0.067152 | 0.1640173E+00 | 0.4100713E+00 | 0.9443711E+00 | 0.8258539E+01 | 0.2439174E-01 | 0.2094531E+00 | -0.3163884E+00 | -0.1069353E+00 |
| 72 | 1.430721 | 1.413764 | 1.315783 | 0.1811768E+00 | 0.4756884E+00 | 0.1215641E+01 | 0.8403529E+01 | 0.2329763E-01 | 0.2458423E+00 | -0.3727624E+00 | -0.1269202E+00 |
| 73 | 0.778403 | -0.687016 | 2.812149 | 0.1202482E+00 | 0.4519324E+00 | 0.7193835E+00 | 0.4466875E+01 | 0.1449447E-01 | 0.1594356E+00 | -0.2058882E+00 | -0.4645253E-01 |
| 74 | 1.705852 | -0.666845 | -2.084575 | 0.1071497E+00 | 0.3955673E+00 | 0.5431942E+00 | 0.4210924E+01 | 0.1793030E-01 | 0.1353322E+00 | -0.1717726E+00 | -0.3644038E-01 |
| 75 | 1.720376 | -0.064027 | 2.050287 | 0.7692583E-01 | 0.3075450E+00 | 0.2731568E+00 | 0.3117631E+01 | 0.1294974E-01 | 0.9120801E-01 | -0.1055298E+00 | -0.1432175E-01 |
| 76 | 1.689303 | -0.034450 | -0.978094 | 0.3881887E-01 | 0.1558627E+00 | 0.5714913E-01 | 0.1967626E+01 | 0.1576683E-01 | 0.3875542E-01 | -0.3854517E-01 | 0.2102464E-03 |
| 77 | 2.004900 | -1.305854 | 1.375497 | 0.1432379E+00 | 0.5820168E+00 | 0.1127758E+01 | 0.4642739E+01 | 0.2426772E-01 | 0.2095925E+00 | -0.2736808E+00 | -0.6408828E-01 |
| 78 | 2.292801 | -1.111865 | 2.894462 | 0.2362144E+00 | 0.8697869E+00 | 0.3015179E+01 | 0.7151179E+01 | 0.2039022E-01 | 0.4041312E+00 | -0.5908157E+00 | -0.1866845E+00 |
| 79 | 2.684941 | -1.840708 | -1.710798 | 0.2261764E+00 | 0.8199584E+00 | 0.2712837E+01 | 0.7056132E+01 | 0.1517620E-01 | 0.3777320E+00 | -0.5504745E+00 | -0.1727424E+00 |
| 80 | 2.353223 | -1.260283 | -0.313454 | 0.1333162E+00 | 0.5422387E+00 | 0.9518724E+00 | 0.4421410E+01 | 0.2573272E-01 | 0.1902673E+00 | -0.2449749E+00 | -0.5470759E-01 |
| 81 | -3.255562 | 1.571162 | -0.925109 | 0.2361600E+00 | 0.8721969E+00 | 0.3020168E+01 | 0.7128681E+01 | 0.1434373E-01 | 0.4044334E+00 | -0.5908175E+00 | -0.1863842E+00 |
| 82 | -2.808766 | 2.562560 | 0.073781 | 0.2361616E+00 | 0.8725784E+00 | 0.3021473E+01 | 0.7125644E+01 | 0.1432500E-01 | 0.4044999E+00 | -0.5908552E+00 | -0.1863553E+00 |
| 83 | -2.086588 | -0.662482 | 2.791639 | 0.1499149E+00 | 0.5672791E+00 | 0.1184361E+01 | 0.5139150E+01 | 0.1279229E+00 | 0.2160187E+00 | -0.2902176E+00 | -0.7419891E-01 |
| 84 | -1.101053 | 0.952434 | 1.867176 | 0.9486275E-01 | 0.3627913E+00 | 0.4220684E+00 | 0.3747853E+01 | 0.3086408E-01 | 0.1171189E+00 | -0.1435400E+00 | -0.2642107E-01 |
| 85 | -1.626680 | -2.091746 | -0.528822 | 0.2022342E+00 | 0.5571224E+00 | 0.1573008E+01 | 0.8618271E+01 | 0.3197646E-02 | 0.2929134E+00 | -0.4465462E+00 | -0.1536328E+00 |
| 86 | 1.179050 | 2.643845 | 0.734805 | 0.2021026E+00 | 0.5562463E+00 | 0.1569689E+01 | 0.8622486E+01 | 0.2170269E-02 | 0.2925505E+00 | -0.4460393E+00 | -0.1534889E+00 |
| 87 | 1.273124 | -2.064467 | 2.463725 | 0.2303640E+00 | 0.8900857E+00 | 0.2959117E+01 | 0.6702020E+01 | 0.2157998E-01 | 0.3969048E+00 | -0.5712882E+00 | -0.1743834E+00 |
| 88 | 3.015543 | -0.466996 | -1.411890 | 0.2201322E+00 | 0.8458230E+00 | 0.2668749E+01 | 0.6538420E+01 | 0.1979723E-01 | 0.3714016E+00 | -0.5313474E+00 | -0.1599458E+00 |
| 89 | 0.956267 | 2.873943 | -3.701521 | 0.3366939E+00 | -0.1748049E+01 | 0.6372955E+01 | -0.6423695E+01 | 0.1983958E-02 | 0.1765308E+00 | -0.7900738E+00 | -0.6135431E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -0.512826 | 0.470430 | 0.032152 | 0.6103689E-02 | 0.2440961E-01 | 0.2459001E-03 | 0.5754924E+00 | -0.3721914E+00 | 0.4653583E-02 | -0.3204763E-02 | 0.1448820E-02 |
| 59 | 0.873484 | -0.570842 | 0.118752 | 0.6424978E-02 | 0.2377438E-01 | 0.2812735E-03 | 0.6436111E+00 | -0.8779872E+00 | 0.4599956E-02 | -0.3256319E-02 | 0.1343638E-02 |
| 62 | 0.344476 | 0.280808 | 1.467522 | 0.9606451E-02 | 0.3608173E-01 | 0.7103784E-03 | 0.8290820E+00 | -0.9248426E+00 | 0.7260068E-02 | -0.5499703E-02 | 0.1760364E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 67 | 1 | 2 | 1.883661 | 1.884347 | 26 |
| 2 | 52 | 1 | 10 | 1.976889 | 1.977523 | 25 |
| 3 | 69 | 1 | 15 | 1.932788 | 1.933745 | 29 |
| 4 | 57 | 1 | 16 | 1.741371 | 1.741389 | 22 |
| 5 | 66 | 1 | 23 | 2.148354 | 2.150147 | 28 |
| 6 | 55 | 1 | 26 | 2.110531 | 2.112338 | 25 |
| 7 | 74 | 2 | 3 | 2.039741 | 2.040309 | 26 |
| 8 | 80 | 3 | 4 | 1.934483 | 1.935082 | 26 |
| 9 | 88 | 3 | 13 | 1.749307 | 1.749379 | 24 |
| 10 | 79 | 3 | 14 | 1.739582 | 1.739615 | 23 |
| 11 | 76 | 3 | 23 | 2.454210 | 2.455989 | 27 |
| 12 | 68 | 3 | 30 | 2.214758 | 2.217574 | 28 |
| 13 | 77 | 4 | 5 | 1.930690 | 1.931214 | 24 |
| 14 | 73 | 5 | 6 | 2.014686 | 2.015107 | 26 |
| 15 | 87 | 5 | 11 | 1.758645 | 1.758672 | 22 |
| 16 | 78 | 5 | 12 | 1.749733 | 1.749758 | 24 |
| 17 | 75 | 5 | 22 | 2.193947 | 2.196697 | 26 |
| 18 | 38 | 5 | 29 | 2.395994 | 2.397881 | 27 |
| 19 | 51 | 6 | 7 | 1.894340 | 1.895054 | 25 |
| 20 | 37 | 7 | 8 | 1.965043 | 1.965683 | 25 |
| 21 | 41 | 7 | 19 | 1.739453 | 1.739472 | 25 |
| 22 | 83 | 7 | 20 | 1.929435 | 1.930426 | 24 |
| 23 | 84 | 7 | 21 | 2.110881 | 2.112758 | 25 |
| 24 | 48 | 7 | 29 | 2.159892 | 2.161541 | 25 |
| 25 | 40 | 8 | 9 | 1.931225 | 1.931723 | 24 |
| 26 | 45 | 9 | 10 | 1.924097 | 1.924590 | 25 |
| 27 | 82 | 9 | 17 | 1.749475 | 1.749500 | 23 |
| 28 | 81 | 9 | 18 | 1.749497 | 1.749520 | 22 |
| 29 | 43 | 9 | 21 | 2.443965 | 2.445304 | 27 |
| 30 | 39 | 9 | 26 | 2.439647 | 2.441023 | 27 |
| 31 | 89 | 15 | 32 | 0.977958 | 0.978149 | 18 |
| 32 | 35 | 20 | 31 | 0.977974 | 0.978172 | 20 |
| 33 | 64 | 21 | 25 | 1.795859 | 1.796120 | 25 |
| 34 | 72 | 22 | 25 | 1.709520 | 1.709677 | 27 |
| 35 | 71 | 23 | 25 | 1.750610 | 1.750771 | 25 |
| 36 | 61 | 23 | 29 | 3.121535 | 3.125651 | 33 |
| 37 | 86 | 24 | 25 | 1.660485 | 1.660497 | 21 |
| 38 | 46 | 26 | 28 | 1.794111 | 1.794364 | 23 |
| 39 | 85 | 27 | 28 | 1.660119 | 1.660128 | 22 |
| 40 | 54 | 28 | 29 | 1.759160 | 1.759278 | 23 |
| 41 | 53 | 28 | 30 | 1.705259 | 1.705390 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 48924.47 |
| System | 216.06 |
| Elapsed | 49410.33 |
Report data
This HTML file
