GENERAL INFO
| Title: | /PMoW P01Mo02W07O34-2H-iso-3600 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115196 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo2O34PW7 |
| 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: | -7 |
| 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 | 0.36 |
| System | 0.01 |
| Elapsed | 3.32 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.61 |
| System | 0.01 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -315.2791 | eV |
| Kinetic Energy | 351.8602 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.1890 | eV |
| XC Energy | -351.4773 | eV |
| Solvation | -61.1116 | eV |
| Total Bonding Energy | -400.1968 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000058825 |
| Orthogonalized Fragments: | 0.00040987588340 |
| SCF: | 0.00027498845544 |
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 |
|---|---|---|---|
| -20.59909833 | -0.20402882 | -1.03894895 | 20.62629135 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 72.52712817 | 15.74203230 | 2.95145032 | -44.33465112 | -1.48377041 | -28.19247705 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.706314 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.736 | 40.743 | 194.755 | 284.235 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 116.635 | 118.413 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 183.708 | 189.669 | |
| G (kJ.mol-1 // kcal.mol-1) | -38469.8 // -9194.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.446429 | -3.076858 | -1.911044 |
| W | -0.429163 | 3.154614 | 1.757458 |
| W | 0.087692 | -0.076315 | -3.562254 |
| W | 2.460648 | 2.603692 | -0.066487 |
| W | -0.114374 | -0.096637 | 3.571244 |
| W | 0.398943 | -3.034003 | 1.792624 |
| W | 3.041747 | -0.630317 | -1.836658 |
| O | -0.197539 | 0.175265 | -5.269197 |
| O | 3.909614 | 3.592751 | -0.029686 |
| O | -0.154838 | 0.099593 | 5.318905 |
| O | 0.626140 | -0.655507 | -1.289241 |
| O | -1.668152 | -0.261704 | -0.272015 |
| O | 0.191104 | 1.519956 | -0.004078 |
| O | 0.409716 | -0.683970 | 1.257482 |
| O | -1.328220 | -3.180212 | 1.491349 |
| O | 0.058081 | 1.786817 | -2.941129 |
| O | -1.842899 | -0.084344 | 3.111017 |
| O | 2.911160 | 1.297687 | -1.365125 |
| O | -2.278948 | 2.446838 | -1.655601 |
| O | 3.389591 | -0.928450 | -0.031633 |
| O | -2.157747 | 2.248393 | 1.775884 |
| O | 0.941131 | -3.277321 | -0.056891 |
| O | 0.106218 | 1.738923 | 2.977446 |
| O | -1.290467 | -3.165488 | -1.637930 |
| O | 2.894238 | 1.256966 | 1.265412 |
| O | -1.708860 | -0.227699 | -2.896374 |
| O | 1.999992 | -0.030727 | -3.447101 |
| O | -0.835163 | 4.515404 | -2.765288 |
| O | 1.383736 | 3.541974 | -1.262860 |
| O | 0.160056 | -2.011954 | 3.465615 |
| O | 2.454511 | -2.360685 | -2.166762 |
| O | -0.886092 | 3.957184 | 0.102921 |
| O | 2.422326 | -2.319365 | 2.022525 |
| O | 0.816021 | -4.607159 | 2.469957 |
| O | 2.002935 | -0.071626 | 3.444303 |
| O | 0.225427 | -2.006945 | -3.556490 |
| O | 1.437614 | 3.461405 | 1.397904 |
| O | 0.825318 | -4.664082 | -2.573460 |
| O | 4.648113 | -0.653980 | -2.541044 |
| O | -0.731267 | 4.484748 | 2.855174 |
| O | 4.639545 | -0.634863 | 2.582505 |
| Mo | 3.007189 | -0.562154 | 1.961123 |
| Mo | -0.657462 | 3.107203 | -1.734809 |
| P | -0.187811 | -0.025051 | -0.055084 |
| H | -2.118741 | 1.329819 | 2.180235 |
| H | -1.795695 | -0.250916 | -1.872843 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 46 |
| 3,-1 | 67 |
| 3,+1 | 32 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.446429 | -3.076858 | -1.911044 | 0.4361415E+07 |
| 2 | -0.429163 | 3.154614 | 1.757458 | 0.4361415E+07 |
| 3 | 0.087692 | -0.076315 | -3.562254 | 0.4361415E+07 |
| 4 | 2.460648 | 2.603692 | -0.066487 | 0.4361415E+07 |
| 5 | -0.114374 | -0.096637 | 3.571244 | 0.4361415E+07 |
| 6 | 0.398943 | -3.034003 | 1.792624 | 0.4361415E+07 |
| 7 | 3.041747 | -0.630317 | -1.836658 | 0.4361415E+07 |
| 8 | -0.197539 | 0.175265 | -5.269197 | 0.3192636E+03 |
| 9 | 3.909614 | 3.592751 | -0.029686 | 0.3192325E+03 |
| 10 | -0.154838 | 0.099593 | 5.318905 | 0.3192207E+03 |
| 11 | 0.626140 | -0.655507 | -1.289241 | 0.3187829E+03 |
| 12 | -1.668152 | -0.261704 | -0.272015 | 0.3189170E+03 |
| 13 | 0.191104 | 1.519956 | -0.004078 | 0.3187964E+03 |
| 14 | 0.409716 | -0.683970 | 1.257482 | 0.3187885E+03 |
| 15 | -1.328220 | -3.180212 | 1.491349 | 0.3192591E+03 |
| 16 | 0.058081 | 1.786817 | -2.941129 | 0.3189026E+03 |
| 17 | -1.842899 | -0.084344 | 3.111017 | 0.3191786E+03 |
| 18 | 2.911160 | 1.297687 | -1.365125 | 0.3188714E+03 |
| 19 | -2.278948 | 2.446838 | -1.655601 | 0.3194081E+03 |
| 20 | 3.389591 | -0.928450 | -0.031633 | 0.3189382E+03 |
| 21 | -2.157747 | 2.248393 | 1.775884 | 0.3187082E+03 |
| 22 | 0.941131 | -3.277321 | -0.056891 | 0.3188118E+03 |
| 23 | 0.106218 | 1.738923 | 2.977446 | 0.3188473E+03 |
| 24 | -1.290467 | -3.165488 | -1.637930 | 0.3192644E+03 |
| 25 | 2.894238 | 1.256966 | 1.265412 | 0.3189255E+03 |
| 26 | -1.708860 | -0.227699 | -2.896374 | 0.3187400E+03 |
| 27 | 1.999992 | -0.030727 | -3.447101 | 0.3189348E+03 |
| 28 | -0.835163 | 4.515404 | -2.765288 | 0.3193409E+03 |
| 29 | 1.383736 | 3.541974 | -1.262860 | 0.3190173E+03 |
| 30 | 0.160056 | -2.011954 | 3.465615 | 0.3188945E+03 |
| 31 | 2.454511 | -2.360685 | -2.166762 | 0.3189903E+03 |
| 32 | -0.886092 | 3.957184 | 0.102921 | 0.3189747E+03 |
| 33 | 2.422326 | -2.319365 | 2.022525 | 0.3190847E+03 |
| 34 | 0.816021 | -4.607159 | 2.469957 | 0.3192089E+03 |
| 35 | 2.002935 | -0.071626 | 3.444303 | 0.3190627E+03 |
| 36 | 0.225427 | -2.006945 | -3.556490 | 0.3189099E+03 |
| 37 | 1.437614 | 3.461405 | 1.397904 | 0.3189270E+03 |
| 38 | 0.825318 | -4.664082 | -2.573460 | 0.3192119E+03 |
| 39 | 4.648113 | -0.653980 | -2.541044 | 0.3192367E+03 |
| 40 | -0.731267 | 4.484748 | 2.855174 | 0.3192490E+03 |
| 41 | 4.639545 | -0.634863 | 2.582505 | 0.3193497E+03 |
| 42 | 3.007189 | -0.562154 | 1.961123 | 0.1240651E+06 |
| 43 | -0.657462 | 3.107203 | -1.734809 | 0.1240649E+06 |
| 44 | -0.187811 | -0.025051 | -0.055084 | 0.2439621E+04 |
| 45 | -2.118741 | 1.329819 | 2.180235 | 0.4360223E+00 |
| 46 | -1.795695 | -0.250916 | -1.872843 | 0.4089581E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -1.332737 | 2.651932 | 1.773298 | 0.1426371E+00 | 0.5384704E+00 | 0.1044153E+01 | 0.4983168E+01 | 0.1130718E+00 | 0.2015488E+00 | -0.2684799E+00 | -0.6693116E-01 |
| 49 | -1.522284 | 2.753190 | -1.687270 | 0.2181033E+00 | 0.8425963E+00 | 0.2625698E+01 | 0.6462950E+01 | 0.1893019E-01 | 0.3673351E+00 | -0.5240212E+00 | -0.1566860E+00 |
| 52 | -1.935933 | 1.118153 | -2.234063 | 0.8546578E-02 | 0.3398807E-01 | 0.2001805E-02 | 0.7243365E+00 | 0.1503508E+00 | 0.6690463E-02 | -0.4883906E-02 | 0.1806556E-02 |
| 54 | -0.765532 | 3.535422 | -0.763345 | 0.1067365E+00 | 0.4095368E+00 | 0.5532655E+00 | 0.4041185E+01 | 0.2076386E-01 | 0.1372151E+00 | -0.1720459E+00 | -0.3483085E-01 |
| 56 | -0.668927 | 3.565215 | 0.866073 | 0.1607272E+00 | 0.6437144E+00 | 0.1417195E+01 | 0.5086302E+01 | 0.6249906E-01 | 0.2437077E+00 | -0.3264867E+00 | -0.8277905E-01 |
| 57 | -0.751940 | 3.859618 | -2.284144 | 0.2178818E+00 | 0.7927079E+00 | 0.2508170E+01 | 0.6858063E+01 | 0.1581440E-01 | 0.3586363E+00 | -0.5190957E+00 | -0.1604594E+00 |
| 59 | -0.592404 | 3.873227 | 2.350125 | 0.2353391E+00 | 0.8593907E+00 | 0.2971844E+01 | 0.7193045E+01 | 0.2577083E-02 | 0.4008000E+00 | -0.5867522E+00 | -0.1859523E+00 |
| 60 | -0.231312 | 2.274539 | -0.858758 | 0.3614278E-01 | 0.1383317E+00 | 0.4623979E-01 | 0.1968162E+01 | 0.1689806E-01 | 0.3439941E-01 | -0.3421590E-01 | 0.1835083E-03 |
| 61 | -0.121274 | 2.292442 | 0.861654 | 0.3883070E-01 | 0.1469913E+00 | 0.5174084E-01 | 0.2087437E+01 | 0.1814274E-01 | 0.3728335E-01 | -0.3781888E-01 | -0.5355222E-03 |
| 63 | 0.523170 | -1.834799 | -1.574434 | 0.3722690E-01 | 0.1366332E+00 | 0.4544699E-01 | 0.2093237E+01 | 0.3173910E-01 | 0.3468911E-01 | -0.3521991E-01 | -0.5308019E-03 |
| 64 | 0.393220 | -1.825057 | 1.490534 | 0.4566231E-01 | 0.1746412E+00 | 0.7845030E-01 | 0.2301776E+01 | 0.1601857E-01 | 0.4585623E-01 | -0.4805217E-01 | -0.2195936E-02 |
| 70 | -0.000205 | 0.874369 | 3.242137 | 0.1399962E+00 | 0.5766390E+00 | 0.1084623E+01 | 0.4510620E+01 | 0.1074419E-01 | 0.2044815E+00 | -0.2648032E+00 | -0.6032172E-01 |
| 76 | 1.104356 | -0.056698 | -3.481436 | 0.1529804E+00 | 0.6020772E+00 | 0.1247649E+01 | 0.5008262E+01 | 0.4458035E-01 | 0.2259862E+00 | -0.3014532E+00 | -0.7546692E-01 |
| 81 | 0.998105 | -0.087319 | 3.486366 | 0.9139227E-01 | 0.3676716E+00 | 0.4078607E+00 | 0.3475379E+01 | 0.1747121E-02 | 0.1145202E+00 | -0.1371225E+00 | -0.2260229E-01 |
| 82 | 1.871308 | 3.094694 | -0.702081 | 0.1758076E+00 | 0.6894216E+00 | 0.1685121E+01 | 0.5514732E+01 | 0.4546294E-01 | 0.2733192E+00 | -0.3742831E+00 | -0.1009638E+00 |
| 86 | 1.496750 | -2.684958 | -2.037364 | 0.8608092E-01 | 0.3475622E+00 | 0.3573793E+00 | 0.3327302E+01 | 0.3887878E-02 | 0.1061122E+00 | -0.1253339E+00 | -0.1922166E-01 |
| 87 | 0.344023 | -0.357487 | -2.378482 | 0.4700199E-01 | 0.1797967E+00 | 0.8211329E-01 | 0.2346165E+01 | 0.2335560E-01 | 0.4754247E-01 | -0.5013578E-01 | -0.2593305E-02 |
| 90 | 1.799338 | -0.627637 | -1.534945 | 0.3902159E-01 | 0.1496239E+00 | 0.5325048E-01 | 0.2067540E+01 | 0.2443470E-01 | 0.3782704E-01 | -0.3824810E-01 | -0.4210649E-03 |
| 92 | 2.693051 | 1.894435 | -0.749104 | 0.1569990E+00 | 0.6505789E+00 | 0.1395110E+01 | 0.4839586E+01 | 0.2275132E-01 | 0.2396187E+00 | -0.3165926E+00 | -0.7697395E-01 |
| 95 | 2.961946 | 0.387943 | -1.576784 | 0.1239603E+00 | 0.5205036E+00 | 0.8441575E+00 | 0.4080005E+01 | 0.8895448E-02 | 0.1752363E+00 | -0.2203467E+00 | -0.4511041E-01 |
| 96 | -1.867304 | 1.107158 | -1.021210 | 0.7332705E-02 | 0.2860049E-01 | 0.1349931E-02 | 0.6668273E+00 | 0.1438099E+00 | 0.5561398E-02 | -0.3972673E-02 | 0.1588725E-02 |
| 97 | -1.700832 | 1.005806 | 0.811469 | 0.5834019E-02 | 0.2247295E-01 | 0.7016793E-03 | 0.5797392E+00 | 0.2514843E+01 | 0.4288345E-02 | -0.2958451E-02 | 0.1329894E-02 |
| 98 | -2.008811 | 0.867050 | 2.499558 | 0.4372356E-01 | 0.1222044E+00 | 0.7844950E-01 | 0.3059982E+01 | 0.1410194E-01 | 0.3594837E-01 | -0.4134564E-01 | -0.5397267E-02 |
| 99 | -2.125850 | 1.536613 | 2.089595 | 0.3111309E+00 | -0.1544990E+01 | 0.5313819E+01 | -0.6371761E+01 | 0.5352778E-02 | 0.1526811E+00 | -0.6916097E+00 | -0.5389286E+00 |
| 100 | -1.303526 | -1.682966 | -1.000449 | 0.5959104E-02 | 0.2248140E-01 | 0.7706437E-03 | 0.6003779E+00 | 0.7474226E+00 | 0.4309289E-02 | -0.2998228E-02 | 0.1311061E-02 |
| 102 | -1.174078 | -3.166655 | -0.072274 | 0.6327768E-02 | 0.2555656E-01 | 0.1026200E-02 | 0.5837072E+00 | 0.1247589E+01 | 0.4880991E-02 | -0.3372842E-02 | 0.1508149E-02 |
| 103 | -0.533570 | -3.109884 | 1.630403 | 0.2296513E+00 | 0.8894216E+00 | 0.2950293E+01 | 0.6672475E+01 | 0.1307447E-01 | 0.3955138E+00 | -0.5686721E+00 | -0.1731584E+00 |
| 104 | -0.856481 | -0.158043 | -3.180935 | 0.1529283E+00 | 0.5835074E+00 | 0.1225008E+01 | 0.5164715E+01 | 0.9383809E-01 | 0.2228200E+00 | -0.2997631E+00 | -0.7694312E-01 |
| 107 | -0.790927 | -0.121292 | -0.145141 | 0.2223324E+00 | 0.9415920E+00 | 0.3198220E+01 | 0.5971566E+01 | 0.2591066E-01 | 0.3912144E+00 | -0.5470309E+00 | -0.1558164E+00 |
| 108 | -1.043174 | -0.087293 | 3.318362 | 0.2134221E+00 | 0.8214509E+00 | 0.2507898E+01 | 0.6393868E+01 | 0.1762447E-01 | 0.3557522E+00 | -0.5061417E+00 | -0.1503895E+00 |
| 109 | 0.142476 | -0.379627 | 2.367562 | 0.4210053E-01 | 0.1615625E+00 | 0.6441979E-01 | 0.2173127E+01 | 0.1848108E-01 | 0.4155608E-01 | -0.4272154E-01 | -0.1165451E-02 |
| 113 | -0.136112 | 0.008757 | 4.514732 | 0.2303127E+00 | 0.8481948E+00 | 0.2855872E+01 | 0.7030410E+01 | 0.1173720E-01 | 0.3898307E+00 | -0.5676127E+00 | -0.1777820E+00 |
| 115 | -0.066196 | 0.058860 | -4.483771 | 0.2361744E+00 | 0.8780452E+00 | 0.3033216E+01 | 0.7081922E+01 | 0.1754097E-02 | 0.4054345E+00 | -0.5913577E+00 | -0.1859232E+00 |
| 116 | -0.031879 | 0.597109 | -0.032726 | 0.1885349E+00 | 0.5752074E+00 | 0.1697552E+01 | 0.7426341E+01 | 0.7120729E-02 | 0.2738548E+00 | -0.4039078E+00 | -0.1300530E+00 |
| 117 | 0.063951 | 0.907134 | -3.217445 | 0.1319710E+00 | 0.5480849E+00 | 0.9535443E+00 | 0.4300935E+01 | 0.1200266E-01 | 0.1895674E+00 | -0.2421135E+00 | -0.5254615E-01 |
| 119 | 1.676948 | -0.633876 | 1.601702 | 0.2311168E-01 | 0.8955295E-01 | 0.1518948E-01 | 0.1442954E+01 | 0.1392506E+00 | 0.2030969E-01 | -0.1823114E-01 | 0.2078548E-02 |
| 122 | 2.680446 | -1.489220 | 1.983721 | 0.1691907E+00 | 0.6501849E+00 | 0.1509232E+01 | 0.5485343E+01 | 0.4614123E-01 | 0.2569678E+00 | -0.3513893E+00 | -0.9442156E-01 |
| 123 | 3.908824 | -0.643372 | -2.217503 | 0.2333009E+00 | 0.8522558E+00 | 0.2917201E+01 | 0.7148867E+01 | 0.2589137E-02 | 0.3959036E+00 | -0.5787433E+00 | -0.1828397E+00 |
| 124 | 3.214536 | -0.777710 | -0.866509 | 0.1714905E+00 | 0.7086963E+00 | 0.1673832E+01 | 0.5146990E+01 | 0.3203152E-01 | 0.2701016E+00 | -0.3630291E+00 | -0.9292750E-01 |
| 125 | 3.878687 | -0.601326 | 2.293220 | 0.2214383E+00 | 0.7815957E+00 | 0.2532357E+01 | 0.7145822E+01 | 0.4955068E-02 | 0.3629803E+00 | -0.5305616E+00 | -0.1675814E+00 |
| 126 | 0.410233 | 3.319250 | -1.475192 | 0.8336427E-01 | 0.3393008E+00 | 0.3351545E+00 | 0.3230935E+01 | 0.1161093E-01 | 0.1022276E+00 | -0.1196300E+00 | -0.1740239E-01 |
| 128 | -0.154028 | 2.388963 | 2.395004 | 0.1388598E+00 | 0.5789184E+00 | 0.1071827E+01 | 0.4432244E+01 | 0.1416055E-01 | 0.2033992E+00 | -0.2620688E+00 | -0.5866960E-01 |
| 129 | 0.624495 | -3.882601 | 2.158911 | 0.2281006E+00 | 0.8432034E+00 | 0.2806481E+01 | 0.6959182E+01 | 0.1828195E-01 | 0.3850341E+00 | -0.5592674E+00 | -0.1742333E+00 |
| 130 | 0.651104 | -3.933830 | -2.269125 | 0.2292228E+00 | 0.8367586E+00 | 0.2808700E+01 | 0.7070381E+01 | 0.1613300E-01 | 0.3859682E+00 | -0.5627467E+00 | -0.1767785E+00 |
| 131 | 1.456508 | -2.641370 | 1.907377 | 0.8365317E-01 | 0.3369106E+00 | 0.3352755E+00 | 0.3272673E+01 | 0.6715616E-02 | 0.1020933E+00 | -0.1199590E+00 | -0.1786570E-01 |
| 132 | 2.475658 | -0.312154 | -2.676158 | 0.1210805E+00 | 0.4767451E+00 | 0.7502730E+00 | 0.4283351E+01 | 0.1937032E-01 | 0.1645436E+00 | -0.2099010E+00 | -0.4535735E-01 |
| 133 | 2.459695 | -0.302387 | 2.736495 | 0.1666621E+00 | 0.6482064E+00 | 0.1477473E+01 | 0.5365718E+01 | 0.5378737E-01 | 0.2529550E+00 | -0.3438583E+00 | -0.9090334E-01 |
| 134 | 2.935922 | 0.391018 | 1.579526 | 0.1286484E+00 | 0.5364617E+00 | 0.8940845E+00 | 0.4211290E+01 | 0.1421259E-01 | 0.1835435E+00 | -0.2329715E+00 | -0.4942803E-01 |
| 135 | 3.242735 | 3.138231 | -0.046594 | 0.2330332E+00 | 0.8476309E+00 | 0.2899926E+01 | 0.7174133E+01 | 0.5804099E-02 | 0.3946475E+00 | -0.5773873E+00 | -0.1827398E+00 |
| 137 | -0.491245 | -3.121424 | -1.764505 | 0.2290533E+00 | 0.8872712E+00 | 0.2932429E+01 | 0.6659643E+01 | 0.1252107E-01 | 0.3940831E+00 | -0.5663484E+00 | -0.1722653E+00 |
| 138 | 0.699541 | -3.171739 | -0.921346 | 0.1438421E+00 | 0.5920369E+00 | 0.1149337E+01 | 0.4596293E+01 | 0.6110531E-02 | 0.2120551E+00 | -0.2761010E+00 | -0.6404589E-01 |
| 139 | 3.193698 | -0.744803 | 0.913375 | 0.9762044E-01 | 0.4065437E+00 | 0.4890303E+00 | 0.3508116E+01 | 0.7755158E-02 | 0.1271824E+00 | -0.1527288E+00 | -0.2554645E-01 |
| 140 | -1.729443 | -0.248467 | -1.368772 | 0.5927314E-01 | 0.1298639E+00 | 0.1426514E+00 | 0.4781394E+01 | 0.1495293E-01 | 0.4751609E-01 | -0.6256620E-01 | -0.1505011E-01 |
| 141 | -1.774370 | -0.245780 | -2.100194 | 0.2878447E+00 | -0.1374921E+01 | 0.4519645E+01 | -0.6289255E+01 | 0.9758390E-03 | 0.1311476E+00 | -0.6060255E+00 | -0.4748778E+00 |
| 143 | -0.283913 | 2.398782 | -2.359717 | 0.1366972E+00 | 0.5589528E+00 | 0.1006988E+01 | 0.4472024E+01 | 0.1457996E-01 | 0.1973109E+00 | -0.2548836E+00 | -0.5757270E-01 |
| 144 | 0.563924 | 3.302460 | 1.554293 | 0.1485709E+00 | 0.5983557E+00 | 0.1196727E+01 | 0.4799653E+01 | 0.4446478E-01 | 0.2193884E+00 | -0.2891879E+00 | -0.6979951E-01 |
| 145 | 0.677281 | -3.151343 | 0.805920 | 0.1388863E+00 | 0.5747781E+00 | 0.1071062E+01 | 0.4465586E+01 | 0.5568396E-02 | 0.2027431E+00 | -0.2617916E+00 | -0.5904854E-01 |
| 146 | 0.333639 | -2.493605 | -2.772024 | 0.1317450E+00 | 0.5120332E+00 | 0.8974868E+00 | 0.4590626E+01 | 0.2640870E-01 | 0.1832786E+00 | -0.2385488E+00 | -0.5527026E-01 |
| 147 | 0.275686 | -2.475524 | 2.668119 | 0.1317855E+00 | 0.5128521E+00 | 0.9016973E+00 | 0.4585646E+01 | 0.2986719E-01 | 0.1834653E+00 | -0.2387175E+00 | -0.5525224E-01 |
| 148 | 0.035992 | -1.112084 | 3.495335 | 0.1444445E+00 | 0.5681891E+00 | 0.1108710E+01 | 0.4822684E+01 | 0.4408150E-01 | 0.2088730E+00 | -0.2756988E+00 | -0.6682576E-01 |
| 149 | 2.711124 | -1.550842 | -2.009593 | 0.1783091E+00 | 0.6976740E+00 | 0.1732847E+01 | 0.5579343E+01 | 0.4996032E-01 | 0.2784691E+00 | -0.3825197E+00 | -0.1040506E+00 |
| 150 | 0.162569 | -1.101793 | -3.539782 | 0.1454037E+00 | 0.5745439E+00 | 0.1123412E+01 | 0.4822243E+01 | 0.4785545E-01 | 0.2111986E+00 | -0.2787612E+00 | -0.6756259E-01 |
| 151 | 0.142844 | -0.276623 | -0.550781 | 0.1823716E+00 | 0.5229017E+00 | 0.1491634E+01 | 0.7728969E+01 | 0.3883417E-02 | 0.2555458E+00 | -0.3803661E+00 | -0.1248203E+00 |
| 152 | 0.052401 | -0.291019 | 0.475010 | 0.1905627E+00 | 0.5987620E+00 | 0.1795890E+01 | 0.7262541E+01 | 0.1388247E-01 | 0.2809826E+00 | -0.4122746E+00 | -0.1312921E+00 |
| 153 | 1.301029 | 2.023390 | -0.034647 | 0.3585966E-01 | 0.1348615E+00 | 0.4232023E-01 | 0.1992517E+01 | 0.4514911E-01 | 0.3367332E-01 | -0.3363128E-01 | 0.4204828E-04 |
| 154 | 1.905544 | 3.044349 | 0.706712 | 0.1292743E+00 | 0.5124208E+00 | 0.8744909E+00 | 0.4444676E+01 | 0.1793024E-01 | 0.1803011E+00 | -0.2324971E+00 | -0.5219595E-01 |
| 155 | 2.680087 | 1.877064 | 0.635069 | 0.1393517E+00 | 0.5868935E+00 | 0.1089784E+01 | 0.4397856E+01 | 0.9128852E-02 | 0.2053603E+00 | -0.2639972E+00 | -0.5863693E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | 0.584713 | 3.478354 | 0.046411 | 0.1224337E-01 | 0.5672554E-01 | 0.2045811E-02 | 0.7900775E+00 | -0.1223169E+01 | 0.1132165E-01 | -0.8461926E-02 | 0.2859729E-02 |
| 50 | -1.037390 | -1.635571 | -1.029806 | 0.5866638E-02 | 0.2261059E-01 | 0.5510421E-03 | 0.5815897E+00 | -0.2236618E+01 | 0.4316353E-02 | -0.2980057E-02 | 0.1336296E-02 |
| 51 | -1.884816 | 0.919775 | -1.506648 | 0.6568378E-02 | 0.2594547E-01 | 0.6773139E-03 | 0.6118550E+00 | -0.1858204E+01 | 0.4985698E-02 | -0.3485028E-02 | 0.1500670E-02 |
| 53 | 0.530122 | 2.546403 | -0.780052 | 0.2201762E-01 | 0.8331022E-01 | 0.8476471E-02 | 0.1430646E+01 | -0.2564381E+01 | 0.1885118E-01 | -0.1687480E-01 | 0.1976375E-02 |
| 55 | -0.371814 | 2.701897 | -0.184419 | 0.2285376E-01 | 0.8754376E-01 | 0.9866411E-02 | 0.1448719E+01 | -0.3026740E+01 | 0.1987506E-01 | -0.1786417E-01 | 0.2010884E-02 |
| 58 | 1.583226 | -1.208920 | 1.639195 | 0.2030168E-01 | 0.7638201E-01 | 0.7668022E-02 | 0.1363040E+01 | -0.3563524E+01 | 0.1706832E-01 | -0.1504114E-01 | 0.2027179E-02 |
| 62 | 0.105243 | 0.937597 | 1.568759 | 0.8168110E-02 | 0.3415721E-01 | 0.8782128E-03 | 0.6683440E+00 | -0.1383421E+01 | 0.6644067E-02 | -0.4748831E-02 | 0.1895236E-02 |
| 65 | 1.422325 | 1.673955 | -2.009722 | 0.5112901E-02 | 0.2103124E-01 | 0.5154380E-03 | 0.4971956E+00 | -0.3372918E+01 | 0.3940899E-02 | -0.2623990E-02 | 0.1316910E-02 |
| 66 | 0.116146 | 0.943674 | -1.582401 | 0.8671950E-02 | 0.3564977E-01 | 0.9920879E-03 | 0.7075401E+00 | -0.1418145E+01 | 0.6992613E-02 | -0.5072784E-02 | 0.1919829E-02 |
| 67 | 0.882554 | 2.449996 | 0.622123 | 0.2283716E-01 | 0.8732577E-01 | 0.1026445E-01 | 0.1450578E+01 | -0.3825513E+01 | 0.1983233E-01 | -0.1783322E-01 | 0.1999113E-02 |
| 69 | 1.417054 | 0.636191 | 0.856306 | 0.6909484E-02 | 0.2798911E-01 | 0.6168845E-03 | 0.6171161E+00 | -0.1430012E+01 | 0.5384540E-02 | -0.3771803E-02 | 0.1612737E-02 |
| 72 | 1.489747 | 1.388129 | 2.138713 | 0.5030047E-02 | 0.2076261E-01 | 0.5231009E-03 | 0.4900999E+00 | -0.4627059E+01 | 0.3884425E-02 | -0.2578197E-02 | 0.1306228E-02 |
| 73 | 1.445128 | 0.752074 | -0.853456 | 0.7498241E-02 | 0.3099256E-01 | 0.7133691E-03 | 0.6386870E+00 | -0.1371299E+01 | 0.5990199E-02 | -0.4232259E-02 | 0.1757941E-02 |
| 77 | 1.463968 | -0.384833 | -2.242200 | 0.2524610E-01 | 0.9729274E-01 | 0.1244066E-01 | 0.1538827E+01 | -0.3279483E+01 | 0.2245365E-01 | -0.2058412E-01 | 0.1869531E-02 |
| 78 | 1.716278 | -0.675828 | 0.114299 | 0.6114188E-02 | 0.2420341E-01 | 0.4548288E-03 | 0.5820602E+00 | -0.1413719E+01 | 0.4620895E-02 | -0.3190938E-02 | 0.1429957E-02 |
| 79 | 2.128777 | -2.071158 | 0.024835 | 0.4386292E-02 | 0.1782288E-01 | 0.3629659E-03 | 0.4544274E+00 | -0.2952363E+01 | 0.3307947E-02 | -0.2160174E-02 | 0.1147773E-02 |
| 80 | 1.373464 | -0.424031 | 2.183113 | 0.1894870E-01 | 0.7056104E-01 | 0.6548085E-02 | 0.1315267E+01 | -0.3629433E+01 | 0.1562711E-01 | -0.1361397E-01 | 0.2013146E-02 |
| 83 | 1.478981 | -1.412904 | -2.889301 | 0.1258241E-01 | 0.5898876E-01 | 0.2137486E-02 | 0.7951526E+00 | -0.1192945E+01 | 0.1178584E-01 | -0.8824485E-02 | 0.2961352E-02 |
| 85 | 1.435165 | -1.421669 | 2.851500 | 0.1183856E-01 | 0.5490231E-01 | 0.1920503E-02 | 0.7718287E+00 | -0.1226194E+01 | 0.1091602E-01 | -0.8106458E-02 | 0.2809560E-02 |
| 88 | -1.372089 | -1.477674 | -1.591335 | 0.5027355E-02 | 0.1973809E-01 | 0.3212113E-03 | 0.5150792E+00 | -0.1374266E+01 | 0.3713293E-02 | -0.2492064E-02 | 0.1221229E-02 |
| 91 | 3.032846 | 0.533794 | -0.046269 | 0.1238466E-01 | 0.6125343E-01 | 0.2519027E-02 | 0.7458014E+00 | -0.1264370E+01 | 0.1211236E-01 | -0.8911359E-02 | 0.3200998E-02 |
| 93 | -1.586677 | 1.053734 | 0.798896 | 0.5825767E-02 | 0.2277596E-01 | 0.6259051E-03 | 0.5706788E+00 | -0.4179122E+01 | 0.4337566E-02 | -0.2981143E-02 | 0.1356423E-02 |
| 101 | -0.963311 | -3.163571 | -0.070058 | 0.6270519E-02 | 0.2714068E-01 | 0.8434317E-03 | 0.5413752E+00 | -0.2619891E+01 | 0.5135666E-02 | -0.3486164E-02 | 0.1649503E-02 |
| 105 | -1.404064 | 1.279935 | -0.901607 | 0.6620858E-02 | 0.2655000E-01 | 0.6565672E-03 | 0.6059067E+00 | -0.1672863E+01 | 0.5095284E-02 | -0.3553068E-02 | 0.1542216E-02 |
| 106 | -0.762098 | -0.322708 | -1.695756 | 0.1464160E-01 | 0.6490156E-01 | 0.3794265E-02 | 0.9304051E+00 | -0.1609606E+01 | 0.1333296E-01 | -0.1044052E-01 | 0.2892432E-02 |
| 111 | -1.232449 | 1.265491 | 2.612801 | 0.1494039E-01 | 0.6887109E-01 | 0.3771102E-02 | 0.9068026E+00 | -0.1442365E+01 | 0.1408070E-01 | -0.1094363E-01 | 0.3137071E-02 |
| 112 | -1.506967 | 1.252588 | -2.380614 | 0.7667811E-02 | 0.3412626E-01 | 0.1016129E-02 | 0.6020652E+00 | -0.1554780E+01 | 0.6543802E-02 | -0.4556041E-02 | 0.1987762E-02 |
| 114 | 0.560951 | -1.730474 | -0.028198 | 0.8728879E-02 | 0.3733898E-01 | 0.1057702E-02 | 0.6829383E+00 | -0.1391013E+01 | 0.7285672E-02 | -0.5236600E-02 | 0.2049073E-02 |
| 118 | 0.403168 | -1.463590 | -2.299954 | 0.2459075E-01 | 0.9161470E-01 | 0.1118099E-01 | 0.1564112E+01 | -0.3392492E+01 | 0.2123977E-01 | -0.1957586E-01 | 0.1663908E-02 |
| 120 | 1.320269 | -1.697968 | -1.714014 | 0.2296249E-01 | 0.8612717E-01 | 0.9191039E-02 | 0.1484242E+01 | -0.2657589E+01 | 0.1968093E-01 | -0.1783006E-01 | 0.1850866E-02 |
| 121 | 0.248086 | -1.318666 | 2.337741 | 0.2683777E-01 | 0.1099629E+00 | 0.1738973E-01 | 0.1507571E+01 | -0.7420397E+01 | 0.2523451E-01 | -0.2297831E-01 | 0.2256206E-02 |
| 142 | -1.663766 | 0.383137 | 1.373220 | 0.4385138E-02 | 0.1648373E-01 | 0.2359754E-03 | 0.4911300E+00 | -0.1474859E+01 | 0.3084607E-02 | -0.2048282E-02 | 0.1036325E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 68 | 1.141749 | 1.178093 | -1.645682 | 0.4245243E-02 | 0.1768503E-01 | 0.1398233E-03 | 0.4336889E+00 | -0.2845936E+00 | 0.3267080E-02 | -0.2112902E-02 | 0.1154177E-02 |
| 71 | -1.123846 | 0.665584 | 1.469509 | 0.4133326E-02 | 0.1658263E-01 | 0.1477715E-03 | 0.4423771E+00 | -0.7754066E+00 | 0.3069429E-02 | -0.1993200E-02 | 0.1076228E-02 |
| 74 | 1.132566 | 1.063347 | 1.639651 | 0.4031390E-02 | 0.1671580E-01 | 0.1204402E-03 | 0.4209630E+00 | -0.2972283E+00 | 0.3079164E-02 | -0.1979378E-02 | 0.1099786E-02 |
| 75 | 1.811216 | 0.245709 | 0.029392 | 0.4000598E-02 | 0.1616608E-01 | 0.1000960E-03 | 0.4297508E+00 | -0.3703286E+00 | 0.2983821E-02 | -0.1926122E-02 | 0.1057699E-02 |
| 84 | 1.684655 | -1.608008 | 0.084065 | 0.3685507E-02 | 0.1533628E-01 | 0.1032149E-03 | 0.3951134E+00 | -0.1385662E+00 | 0.2808529E-02 | -0.1782988E-02 | 0.1025542E-02 |
| 89 | 1.325222 | -1.303337 | -2.605344 | 0.1210720E-01 | 0.5511066E-01 | 0.1184630E-02 | 0.7982095E+00 | -0.5652919E+00 | 0.1101802E-01 | -0.8258377E-02 | 0.2759645E-02 |
| 94 | 1.251940 | -1.250171 | 2.519490 | 0.1105444E-01 | 0.4948926E-01 | 0.9003819E-03 | 0.7638302E+00 | -0.4290206E+00 | 0.9823267E-02 | -0.7274220E-02 | 0.2549047E-02 |
| 110 | -1.059099 | 0.996819 | -1.597363 | 0.4778498E-02 | 0.1956273E-01 | 0.1581162E-03 | 0.4775324E+00 | -0.4248280E+00 | 0.3649697E-02 | -0.2408713E-02 | 0.1240984E-02 |
| 127 | 0.503090 | 3.108686 | 0.017894 | 0.1161196E-01 | 0.5196649E-01 | 0.1040652E-02 | 0.7895849E+00 | -0.4423678E+00 | 0.1037075E-01 | -0.7749871E-02 | 0.2620876E-02 |
| 136 | -1.162079 | -1.436072 | -1.616000 | 0.4986495E-02 | 0.2014628E-01 | 0.2421322E-03 | 0.4978256E+00 | -0.5453585E+00 | 0.3775603E-02 | -0.2514635E-02 | 0.1260968E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 63 | 1 | 13 | 2.506367 | 2.507389 | 29 |
| 2 | 138 | 1 | 24 | 1.929456 | 1.929870 | 25 |
| 3 | 137 | 1 | 26 | 1.760470 | 1.760518 | 22 |
| 4 | 86 | 1 | 33 | 2.147252 | 2.147731 | 25 |
| 5 | 146 | 1 | 39 | 1.975107 | 1.975648 | 23 |
| 6 | 130 | 1 | 41 | 1.761145 | 1.761175 | 22 |
| 7 | 115 | 2 | 5 | 1.748801 | 1.748807 | 21 |
| 8 | 61 | 3 | 15 | 2.481904 | 2.483065 | 29 |
| 9 | 47 | 3 | 23 | 1.951814 | 1.952802 | 23 |
| 10 | 128 | 3 | 25 | 1.944012 | 1.944526 | 23 |
| 11 | 56 | 3 | 34 | 1.894834 | 1.895395 | 26 |
| 12 | 144 | 3 | 40 | 1.925683 | 1.926182 | 23 |
| 13 | 59 | 3 | 43 | 1.750858 | 1.750864 | 23 |
| 14 | 119 | 4 | 16 | 2.693848 | 2.694804 | 31 |
| 15 | 139 | 4 | 22 | 2.061912 | 2.062471 | 25 |
| 16 | 134 | 4 | 27 | 1.950889 | 1.951565 | 23 |
| 17 | 122 | 4 | 35 | 1.853005 | 1.853587 | 22 |
| 18 | 133 | 4 | 38 | 1.857139 | 1.857605 | 24 |
| 19 | 125 | 4 | 44 | 1.748138 | 1.748162 | 22 |
| 20 | 87 | 5 | 13 | 2.406653 | 2.408014 | 29 |
| 21 | 117 | 5 | 18 | 1.964163 | 1.964647 | 27 |
| 22 | 104 | 5 | 28 | 1.921955 | 1.923085 | 23 |
| 23 | 76 | 5 | 29 | 1.916306 | 1.916841 | 23 |
| 24 | 150 | 5 | 39 | 1.935546 | 1.936038 | 23 |
| 25 | 135 | 6 | 8 | 1.754736 | 1.754743 | 21 |
| 26 | 153 | 6 | 15 | 2.515792 | 2.516951 | 29 |
| 27 | 92 | 6 | 20 | 1.896067 | 1.896520 | 25 |
| 28 | 155 | 6 | 27 | 1.943097 | 1.943590 | 25 |
| 29 | 82 | 6 | 31 | 1.863175 | 1.863580 | 23 |
| 30 | 154 | 6 | 40 | 1.981594 | 1.982094 | 25 |
| 31 | 113 | 7 | 9 | 1.759108 | 1.759131 | 24 |
| 32 | 109 | 7 | 16 | 2.443998 | 2.445114 | 27 |
| 33 | 108 | 7 | 19 | 1.788787 | 1.788863 | 22 |
| 34 | 70 | 7 | 25 | 1.941788 | 1.942111 | 23 |
| 35 | 148 | 7 | 32 | 1.937758 | 1.938309 | 23 |
| 36 | 81 | 7 | 38 | 2.121259 | 2.121737 | 25 |
| 37 | 64 | 10 | 16 | 2.410217 | 2.411516 | 29 |
| 38 | 103 | 10 | 17 | 1.759328 | 1.759364 | 24 |
| 39 | 145 | 10 | 24 | 1.942647 | 1.943018 | 23 |
| 40 | 147 | 10 | 32 | 1.974981 | 1.975540 | 23 |
| 41 | 131 | 10 | 35 | 2.158157 | 2.158693 | 25 |
| 42 | 129 | 10 | 37 | 1.762827 | 1.762848 | 22 |
| 43 | 90 | 11 | 13 | 2.476985 | 2.478196 | 29 |
| 44 | 95 | 11 | 20 | 1.989118 | 1.989497 | 27 |
| 45 | 124 | 11 | 22 | 1.862255 | 1.862714 | 22 |
| 46 | 132 | 11 | 29 | 2.009550 | 2.010074 | 24 |
| 47 | 149 | 11 | 33 | 1.856876 | 1.857277 | 22 |
| 48 | 123 | 11 | 42 | 1.754176 | 1.754189 | 23 |
| 49 | 60 | 12 | 15 | 2.496968 | 2.498111 | 29 |
| 50 | 143 | 12 | 18 | 1.926300 | 1.926760 | 23 |
| 51 | 49 | 12 | 21 | 1.752590 | 1.752731 | 22 |
| 52 | 57 | 12 | 30 | 1.753994 | 1.754032 | 26 |
| 53 | 126 | 12 | 31 | 2.139685 | 2.140399 | 25 |
| 54 | 54 | 12 | 34 | 2.037643 | 2.038345 | 26 |
| 55 | 151 | 13 | 36 | 1.607213 | 1.607239 | 21 |
| 56 | 96 | 14 | 21 | 3.102191 | 3.115033 | 35 |
| 57 | 97 | 14 | 23 | 3.276306 | 3.320751 | 35 |
| 58 | 100 | 14 | 26 | 3.231150 | 3.258280 | 35 |
| 59 | 107 | 14 | 36 | 1.514751 | 1.514791 | 21 |
| 60 | 140 | 14 | 46 | 1.605937 | 1.609647 | 22 |
| 61 | 116 | 15 | 36 | 1.591611 | 1.591643 | 23 |
| 62 | 152 | 16 | 36 | 1.585573 | 1.585596 | 21 |
| 63 | 102 | 17 | 26 | 3.129542 | 3.145646 | 33 |
| 64 | 98 | 19 | 45 | 1.715313 | 1.718548 | 25 |
| 65 | 52 | 21 | 28 | 3.002943 | 3.009129 | 33 |
| 66 | 99 | 23 | 45 | 1.004390 | 1.004466 | 19 |
| 67 | 141 | 28 | 46 | 1.027471 | 1.027533 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 49667.22 |
| System | 518.38 |
| Elapsed | 51246.25 |
Report data
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