GENERAL INFO
| Title: | /PMoW P01Mo01W08O31-2H-iso-600 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115121 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO31PW8 |
| 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: | -1 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -318.3386 | eV |
| Kinetic Energy | 311.3506 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.6850 | eV |
| XC Energy | -293.5684 | eV |
| Solvation | -2.6486 | eV |
| Total Bonding Energy | -353.8901 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000053201 |
| Orthogonalized Fragments: | 0.00049597809546 |
| SCF: | 0.00032978143943 |
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 |
|---|---|---|---|
| -4.74135609 | 6.99771326 | 7.29202875 | 11.16342831 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -20.96299479 | -22.03167084 | -5.12441191 | -1.14470765 | 12.78984480 | 22.10770245 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.439451 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.791 | 40.678 | 197.522 | 286.990 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 110.463 | 112.241 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 174.149 | 180.111 | |
| G (kJ.mol-1 // kcal.mol-1) | -34031.1 // -8133.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.650677 | -2.771144 | 2.154426 |
| W | -0.774455 | 3.664284 | -0.594631 |
| W | 3.442337 | 0.598995 | 0.370797 |
| W | 1.139993 | 1.342610 | -2.400330 |
| W | 2.176866 | 3.413786 | 1.786728 |
| W | 2.021177 | 0.477012 | 3.568036 |
| W | 1.282822 | -2.131055 | -1.094274 |
| W | -2.220552 | 0.968997 | -2.137918 |
| O | -3.003821 | -3.325988 | -0.487606 |
| O | 1.937209 | 1.555311 | -3.906113 |
| O | 2.787689 | 4.962407 | 2.206829 |
| O | -0.067833 | -0.945708 | 0.611360 |
| O | -1.316583 | 0.887094 | 1.921136 |
| O | -0.395869 | 1.328817 | -0.464811 |
| O | 1.232819 | 1.085604 | 1.444742 |
| O | 0.353830 | 0.862183 | 4.381421 |
| O | -2.384819 | -0.555079 | -1.094775 |
| O | 2.190976 | -3.175860 | -2.122190 |
| O | 1.131887 | -0.577449 | -2.170538 |
| O | 5.088920 | 0.479839 | -0.106428 |
| O | 2.752322 | -1.006039 | -0.149433 |
| O | -1.932279 | 3.612822 | 0.907991 |
| O | 1.373344 | -1.285385 | 3.063810 |
| O | 0.747468 | 3.780349 | 0.623821 |
| O | -0.973714 | 5.279436 | -1.115893 |
| O | 2.552356 | 1.429476 | -1.188304 |
| O | -3.261993 | -1.397239 | 1.377783 |
| O | -0.391162 | -2.749487 | -1.193464 |
| O | -3.525198 | 0.863425 | -3.252880 |
| O | -0.734421 | 0.922502 | -3.182271 |
| O | 2.256939 | 2.461298 | 3.386330 |
| O | 1.600460 | -3.171784 | 0.655940 |
| O | -2.235783 | 2.762051 | -1.614955 |
| O | 3.506895 | 0.301688 | 2.242865 |
| O | 2.986228 | 0.162038 | 4.943385 |
| O | 3.522803 | 2.643653 | 0.866575 |
| O | -1.103940 | -3.046487 | 1.681151 |
| O | 0.449566 | 3.088574 | -2.049494 |
| O | 0.985223 | -4.085614 | 3.210493 |
| Mo | -2.142920 | -2.021822 | 0.231074 |
| P | -0.221092 | 0.614697 | 0.958609 |
| H | -2.416101 | 4.435975 | 1.131597 |
| H | 0.311829 | 0.859015 | 5.361107 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 43 |
| 3,-1 | 60 |
| 3,+1 | 22 |
| 3,+3 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.650677 | -2.771144 | 2.154426 | 0.4361415E+07 |
| 2 | -0.774455 | 3.664284 | -0.594631 | 0.4361414E+07 |
| 3 | 3.442337 | 0.598995 | 0.370797 | 0.4361414E+07 |
| 4 | 1.139993 | 1.342610 | -2.400330 | 0.4361414E+07 |
| 5 | 2.176866 | 3.413786 | 1.786728 | 0.4361415E+07 |
| 6 | 2.021177 | 0.477012 | 3.568036 | 0.4361414E+07 |
| 7 | 1.282822 | -2.131055 | -1.094274 | 0.4361414E+07 |
| 8 | -2.220552 | 0.968997 | -2.137918 | 0.4361415E+07 |
| 9 | -3.003821 | -3.325988 | -0.487606 | 0.3195508E+03 |
| 10 | 1.937209 | 1.555311 | -3.906113 | 0.3194536E+03 |
| 11 | 2.787689 | 4.962407 | 2.206829 | 0.3194488E+03 |
| 12 | -0.067833 | -0.945708 | 0.611360 | 0.3188122E+03 |
| 13 | -1.316583 | 0.887094 | 1.921136 | 0.3190792E+03 |
| 14 | -0.395869 | 1.328817 | -0.464811 | 0.3187746E+03 |
| 15 | 1.232819 | 1.085604 | 1.444742 | 0.3187786E+03 |
| 16 | 0.353830 | 0.862183 | 4.381421 | 0.3187604E+03 |
| 17 | -2.384819 | -0.555079 | -1.094775 | 0.3188452E+03 |
| 18 | 2.190976 | -3.175860 | -2.122190 | 0.3194122E+03 |
| 19 | 1.131887 | -0.577449 | -2.170538 | 0.3188514E+03 |
| 20 | 5.088920 | 0.479839 | -0.106428 | 0.3194438E+03 |
| 21 | 2.752322 | -1.006039 | -0.149433 | 0.3189626E+03 |
| 22 | -1.932279 | 3.612822 | 0.907991 | 0.3187625E+03 |
| 23 | 1.373344 | -1.285385 | 3.063810 | 0.3187907E+03 |
| 24 | 0.747468 | 3.780349 | 0.623821 | 0.3187972E+03 |
| 25 | -0.973714 | 5.279436 | -1.115893 | 0.3195004E+03 |
| 26 | 2.552356 | 1.429476 | -1.188304 | 0.3188925E+03 |
| 27 | -3.261993 | -1.397239 | 1.377783 | 0.3195743E+03 |
| 28 | -0.391162 | -2.749487 | -1.193464 | 0.3191947E+03 |
| 29 | -3.525198 | 0.863425 | -3.252880 | 0.3194358E+03 |
| 30 | -0.734421 | 0.922502 | -3.182271 | 0.3190580E+03 |
| 31 | 2.256939 | 2.461298 | 3.386330 | 0.3189866E+03 |
| 32 | 1.600460 | -3.171784 | 0.655940 | 0.3190424E+03 |
| 33 | -2.235783 | 2.762051 | -1.614955 | 0.3189845E+03 |
| 34 | 3.506895 | 0.301688 | 2.242865 | 0.3189911E+03 |
| 35 | 2.986228 | 0.162038 | 4.943385 | 0.3195009E+03 |
| 36 | 3.522803 | 2.643653 | 0.866575 | 0.3190957E+03 |
| 37 | -1.103940 | -3.046487 | 1.681151 | 0.3190336E+03 |
| 38 | 0.449566 | 3.088574 | -2.049494 | 0.3189941E+03 |
| 39 | 0.985223 | -4.085614 | 3.210493 | 0.3194413E+03 |
| 40 | -2.142920 | -2.021822 | 0.231074 | 0.1240644E+06 |
| 41 | -0.221092 | 0.614697 | 0.958609 | 0.2439651E+04 |
| 42 | -2.416101 | 4.435975 | 1.131597 | 0.4518715E+00 |
| 43 | 0.311829 | 0.859015 | 5.361107 | 0.4515324E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 44 | -1.288818 | 1.143817 | -1.256759 | 0.3786020E-01 | 0.1436565E+00 | 0.4768695E-01 | 0.2047667E+01 | 0.5812321E-01 | 0.3619945E-01 | -0.3648477E-01 | -0.2853195E-03 |
| 46 | -2.257483 | -1.246325 | -0.461477 | 0.1130909E+00 | 0.4850639E+00 | 0.7090238E+00 | 0.3757167E+01 | 0.2902810E-01 | 0.1567801E+00 | -0.1922942E+00 | -0.3551410E-01 |
| 47 | -2.133052 | -0.339669 | 1.479849 | 0.8223371E-02 | 0.3106399E-01 | 0.1634224E-02 | 0.7432001E+00 | 0.1020931E+01 | 0.6139279E-02 | -0.4512562E-02 | 0.1626717E-02 |
| 48 | 0.592265 | -1.498679 | -0.215702 | 0.3945255E-01 | 0.1519575E+00 | 0.5390124E-01 | 0.2073398E+01 | 0.1011203E+00 | 0.3845410E-01 | -0.3891883E-01 | -0.4647261E-03 |
| 52 | -1.219634 | -2.383369 | -0.498174 | 0.4796930E-01 | 0.1886110E+00 | 0.9377286E-01 | 0.2313761E+01 | 0.3752673E-01 | 0.4961852E-01 | -0.5208431E-01 | -0.2465783E-02 |
| 55 | -1.573055 | 2.272990 | 1.365810 | 0.8304228E-02 | 0.3493652E-01 | 0.2224742E-02 | 0.6716849E+00 | 0.2202467E+00 | 0.6800518E-02 | -0.4866905E-02 | 0.1933613E-02 |
| 56 | -0.413513 | 0.848538 | 3.136458 | 0.8217707E-02 | 0.3467589E-01 | 0.2181621E-02 | 0.6650230E+00 | 0.2176160E+00 | 0.6740159E-02 | -0.4811346E-02 | 0.1928813E-02 |
| 58 | -0.288859 | 0.898860 | 0.383332 | 0.1830976E+00 | 0.5487690E+00 | 0.1579976E+01 | 0.7413578E+01 | 0.6416315E-02 | 0.2609758E+00 | -0.3847593E+00 | -0.1237835E+00 |
| 59 | -0.669970 | 0.726776 | 1.353258 | 0.2367084E+00 | 0.1146170E+01 | 0.4071364E+01 | 0.5445700E+01 | 0.5453780E-02 | 0.4510990E+00 | -0.6156555E+00 | -0.1645565E+00 |
| 60 | 0.143350 | 1.122316 | -2.785109 | 0.1011624E+00 | 0.4069418E+00 | 0.5169089E+00 | 0.3719171E+01 | 0.1919867E-01 | 0.1308855E+00 | -0.1600356E+00 | -0.2915010E-01 |
| 64 | 0.357989 | 1.322573 | -1.388102 | 0.4060364E-01 | 0.1536104E+00 | 0.5642205E-01 | 0.2151795E+01 | 0.7540414E-01 | 0.3937416E-01 | -0.4034571E-01 | -0.9715511E-03 |
| 68 | 0.831682 | -3.483775 | 2.726999 | 0.2561016E+00 | 0.9288584E+00 | 0.3532362E+01 | 0.7662151E+01 | 0.4843025E-02 | 0.4513536E+00 | -0.6704927E+00 | -0.2191390E+00 |
| 70 | 1.153967 | -2.976523 | 1.343013 | 0.1955314E+00 | 0.7362191E+00 | 0.2072146E+01 | 0.6165480E+01 | 0.5509596E-01 | 0.3118342E+00 | -0.4396136E+00 | -0.1277794E+00 |
| 71 | 1.774402 | -2.698004 | -1.651005 | 0.2529507E+00 | 0.9143995E+00 | 0.3431405E+01 | 0.7624366E+01 | 0.1432456E-01 | 0.4428881E+00 | -0.6571763E+00 | -0.2142882E+00 |
| 72 | 1.437610 | -2.658855 | -0.160269 | 0.1044129E+00 | 0.4178116E+00 | 0.5554443E+00 | 0.3818475E+01 | 0.2543010E-01 | 0.1361104E+00 | -0.1677679E+00 | -0.3165750E-01 |
| 75 | 2.049328 | -1.530755 | -0.592973 | 0.9836198E-01 | 0.4159367E+00 | 0.5132462E+00 | 0.3472413E+01 | 0.4249193E-01 | 0.1295021E+00 | -0.1550201E+00 | -0.2551794E-01 |
| 76 | 1.033793 | -1.972366 | 2.632804 | 0.1577256E+00 | 0.6770493E+00 | 0.1452756E+01 | 0.4686298E+01 | 0.1636179E-01 | 0.2450438E+00 | -0.3208253E+00 | -0.7578150E-01 |
| 81 | 1.671677 | -0.454608 | 3.290349 | 0.1363629E+00 | 0.5795686E+00 | 0.1064651E+01 | 0.4295385E+01 | 0.2988221E-01 | 0.2003227E+00 | -0.2557532E+00 | -0.5543054E-01 |
| 85 | 2.213084 | 2.890315 | 2.634176 | 0.1737588E+00 | 0.6786403E+00 | 0.1648565E+01 | 0.5493953E+01 | 0.4841686E-01 | 0.2684575E+00 | -0.3672549E+00 | -0.9879739E-01 |
| 86 | 2.895120 | 2.990012 | 1.291692 | 0.2038194E+00 | 0.7624904E+00 | 0.2255591E+01 | 0.6379521E+01 | 0.5128124E-01 | 0.3297619E+00 | -0.4689011E+00 | -0.1391393E+00 |
| 88 | -2.740875 | -1.687396 | 0.845848 | 0.2378914E+00 | 0.8840245E+00 | 0.3083887E+01 | 0.7119454E+01 | 0.2180260E-01 | 0.4095779E+00 | -0.5981497E+00 | -0.1885718E+00 |
| 89 | -2.301329 | 0.155685 | -1.573716 | 0.1717414E+00 | 0.7294990E+00 | 0.1719840E+01 | 0.5012413E+01 | 0.2808518E-01 | 0.2739394E+00 | -0.3655041E+00 | -0.9156467E-01 |
| 92 | -1.534972 | 3.164739 | -1.130824 | 0.1240587E+00 | 0.4807964E+00 | 0.7879233E+00 | 0.4422799E+01 | 0.1178563E-01 | 0.1687355E+00 | -0.2172718E+00 | -0.4853637E-01 |
| 93 | -0.882178 | 4.539844 | -0.878900 | 0.2628931E+00 | 0.9748468E+00 | 0.3832669E+01 | 0.7626210E+01 | 0.2028142E-02 | 0.4722406E+00 | -0.7007695E+00 | -0.2285289E+00 |
| 94 | 1.410596 | 3.600119 | 1.165691 | 0.1606467E+00 | 0.6918975E+00 | 0.1514944E+01 | 0.4728149E+01 | 0.2054339E-01 | 0.2516244E+00 | -0.3302743E+00 | -0.7864997E-01 |
| 95 | 2.546141 | 0.306756 | 4.312880 | 0.2624831E+00 | 0.9775757E+00 | 0.3832533E+01 | 0.7585167E+01 | 0.1862942E-02 | 0.4718907E+00 | -0.6993875E+00 | -0.2274968E+00 |
| 96 | 1.585885 | 0.779069 | 2.471924 | 0.5490103E-01 | 0.2096530E+00 | 0.1189046E+00 | 0.2606631E+01 | 0.2581239E-01 | 0.5771251E-01 | -0.6301176E-01 | -0.5299248E-02 |
| 97 | -2.601958 | -2.722146 | -0.154893 | 0.2384726E+00 | 0.8539607E+00 | 0.3020024E+01 | 0.7400133E+01 | 0.2589692E-01 | 0.4056361E+00 | -0.5977820E+00 | -0.1921459E+00 |
| 98 | -1.575391 | -2.541460 | 0.983358 | 0.1002148E+00 | 0.3909317E+00 | 0.4933162E+00 | 0.3811231E+01 | 0.2312631E-01 | 0.1272357E+00 | -0.1567386E+00 | -0.2950281E-01 |
| 99 | -2.928006 | 0.911671 | -2.742105 | 0.2558980E+00 | 0.9261618E+00 | 0.3520144E+01 | 0.7674281E+01 | 0.7892158E-02 | 0.4505114E+00 | -0.6694824E+00 | -0.2189710E+00 |
| 100 | -1.397399 | 3.660192 | 0.199614 | 0.1615373E+00 | 0.6361307E+00 | 0.1438388E+01 | 0.5190249E+01 | 0.1319955E+00 | 0.2435916E+00 | -0.3281506E+00 | -0.8455897E-01 |
| 101 | 0.277084 | -1.810201 | 1.376555 | 0.3837868E-01 | 0.1454957E+00 | 0.4915245E-01 | 0.2068139E+01 | 0.7646818E-01 | 0.3678701E-01 | -0.3720009E-01 | -0.4130810E-03 |
| 102 | 2.291632 | 0.843487 | 0.912658 | 0.3783760E-01 | 0.1409534E+00 | 0.4666911E-01 | 0.2084859E+01 | 0.9471214E-01 | 0.3573674E-01 | -0.3623513E-01 | -0.4983828E-03 |
| 103 | 2.139796 | 1.523478 | 3.446923 | 0.1213629E+00 | 0.4696230E+00 | 0.7495291E+00 | 0.4365227E+01 | 0.1163624E-01 | 0.1636876E+00 | -0.2099695E+00 | -0.4628187E-01 |
| 104 | 1.888052 | 1.374211 | -1.742475 | 0.1690329E+00 | 0.7127525E+00 | 0.1666102E+01 | 0.4996046E+01 | 0.2427877E-01 | 0.2671648E+00 | -0.3561414E+00 | -0.8897664E-01 |
| 105 | -0.289578 | -2.905499 | 1.891236 | 0.1861440E+00 | 0.7122245E+00 | 0.1881911E+01 | 0.5871443E+01 | 0.5609430E-01 | 0.2929451E+00 | -0.4078342E+00 | -0.1148890E+00 |
| 106 | 0.033159 | 3.713843 | 0.053848 | 0.1334258E+00 | 0.5665281E+00 | 0.1015792E+01 | 0.4237645E+01 | 0.3389556E-01 | 0.1944524E+00 | -0.2472727E+00 | -0.5282035E-01 |
| 107 | -1.085706 | -1.445343 | 0.426417 | 0.5000212E-01 | 0.1860137E+00 | 0.9518091E-01 | 0.2514099E+01 | 0.2469503E-01 | 0.5048798E-01 | -0.5447254E-01 | -0.3984560E-02 |
| 108 | 1.145585 | 0.681635 | 4.023772 | 0.1624848E+00 | 0.6418384E+00 | 0.1461493E+01 | 0.5194481E+01 | 0.1325336E+00 | 0.2458904E+00 | -0.3313213E+00 | -0.8543085E-01 |
| 109 | 1.130766 | 0.323007 | -2.264103 | 0.1413958E+00 | 0.5977748E+00 | 0.1139130E+01 | 0.4423877E+01 | 0.1765929E-01 | 0.2098159E+00 | -0.2701881E+00 | -0.6037219E-01 |
| 110 | 3.456875 | 1.671294 | 0.640829 | 0.9333323E-01 | 0.3786150E+00 | 0.4349555E+00 | 0.3495231E+01 | 0.2850615E-01 | 0.1182419E+00 | -0.1418301E+00 | -0.2358820E-01 |
| 111 | 2.508075 | 4.253763 | 2.014724 | 0.2576274E+00 | 0.9278261E+00 | 0.3560334E+01 | 0.7746994E+01 | 0.5749213E-02 | 0.4541320E+00 | -0.6763075E+00 | -0.2221755E+00 |
| 112 | 3.058270 | -0.254640 | 0.085579 | 0.1882292E+00 | 0.7887488E+00 | 0.2078584E+01 | 0.5401149E+01 | 0.3100801E-01 | 0.3089644E+00 | -0.4207416E+00 | -0.1117772E+00 |
| 113 | 0.377824 | -2.456646 | -1.135996 | 0.2147945E+00 | 0.8065878E+00 | 0.2505573E+01 | 0.6581629E+01 | 0.5758955E-01 | 0.3556256E+00 | -0.5096042E+00 | -0.1539786E+00 |
| 114 | 1.203636 | -1.292566 | -1.654004 | 0.1548466E+00 | 0.6519461E+00 | 0.1384287E+01 | 0.4719591E+01 | 0.1642537E-01 | 0.2368627E+00 | -0.3107388E+00 | -0.7387613E-01 |
| 115 | 4.335416 | 0.534678 | 0.112279 | 0.2569714E+00 | 0.9220651E+00 | 0.3530007E+01 | 0.7762343E+01 | 0.2838203E-02 | 0.4519019E+00 | -0.6732876E+00 | -0.2213856E+00 |
| 116 | -1.415454 | 0.946059 | -2.688725 | 0.1963511E+00 | 0.7418051E+00 | 0.2096469E+01 | 0.6161866E+01 | 0.5126137E-01 | 0.3140885E+00 | -0.4427257E+00 | -0.1286372E+00 |
| 117 | -0.577952 | 2.455123 | -0.496954 | 0.5185417E-01 | 0.1971610E+00 | 0.1031131E+00 | 0.2520180E+01 | 0.2353320E-01 | 0.5356356E-01 | -0.5783686E-01 | -0.4273302E-02 |
| 118 | -0.125828 | 3.336210 | -1.356554 | 0.1283189E+00 | 0.5150182E+00 | 0.8708310E+00 | 0.4367920E+01 | 0.3285753E-01 | 0.1795680E+00 | -0.2303814E+00 | -0.5081342E-01 |
| 119 | 0.366133 | 0.803365 | 1.150473 | 0.1823825E+00 | 0.5411514E+00 | 0.1546717E+01 | 0.7469065E+01 | 0.1377602E-01 | 0.2586042E+00 | -0.3819205E+00 | -0.1233163E+00 |
| 120 | 2.792015 | 0.390363 | 2.847772 | 0.1242194E+00 | 0.5008418E+00 | 0.8135586E+00 | 0.4254953E+01 | 0.3484259E-01 | 0.1722677E+00 | -0.2193250E+00 | -0.4705728E-01 |
| 121 | 3.457862 | 0.449038 | 1.370560 | 0.1611214E+00 | 0.6199031E+00 | 0.1381704E+01 | 0.5303282E+01 | 0.3257983E-01 | 0.2402972E+00 | -0.3256187E+00 | -0.8532145E-01 |
| 122 | 0.759579 | 2.263789 | -2.198259 | 0.1556104E+00 | 0.6070514E+00 | 0.1294469E+01 | 0.5110368E+01 | 0.3284710E-01 | 0.2304359E+00 | -0.3091089E+00 | -0.7867305E-01 |
| 123 | 1.571665 | 1.458122 | -3.217152 | 0.2579125E+00 | 0.9289900E+00 | 0.3568416E+01 | 0.7751565E+01 | 0.4624415E-02 | 0.4548786E+00 | -0.6775096E+00 | -0.2226311E+00 |
| 124 | 2.958541 | 1.036360 | -0.449554 | 0.1268241E+00 | 0.5269802E+00 | 0.8864416E+00 | 0.4186217E+01 | 0.3181465E-01 | 0.1797489E+00 | -0.2277528E+00 | -0.4800389E-01 |
| 125 | 1.666982 | 2.217923 | 1.610917 | 0.3505277E-01 | 0.1311095E+00 | 0.3886830E-01 | 0.1973254E+01 | 0.9343706E-01 | 0.3263126E-01 | -0.3248515E-01 | 0.1461117E-03 |
| 126 | -2.215646 | 1.924534 | -1.848064 | 0.1717336E+00 | 0.6716154E+00 | 0.1609438E+01 | 0.5443999E+01 | 0.4730622E-01 | 0.2642806E+00 | -0.3606574E+00 | -0.9637677E-01 |
| 127 | -2.306793 | 4.254820 | 1.078789 | 0.3306740E+00 | -0.1776823E+01 | 0.6334496E+01 | -0.6132474E+01 | 0.4201585E-02 | 0.1578763E+00 | -0.7599584E+00 | -0.6020821E+00 |
| 128 | -0.153075 | -0.012511 | 0.817291 | 0.1820494E+00 | 0.5323593E+00 | 0.1517433E+01 | 0.7569327E+01 | 0.1084371E-01 | 0.2566266E+00 | -0.3801634E+00 | -0.1235368E+00 |
| 129 | 0.324958 | 0.858839 | 5.143690 | 0.3307087E+00 | -0.1782594E+01 | 0.6351735E+01 | -0.6113690E+01 | 0.4297135E-02 | 0.1569938E+00 | -0.7596361E+00 | -0.6026423E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | -1.873492 | -0.471932 | 1.232963 | 0.7938911E-02 | 0.2859354E-01 | 0.9173618E-03 | 0.7614011E+00 | -0.2311751E+01 | 0.5672721E-02 | -0.4197058E-02 | 0.1475664E-02 |
| 49 | -1.202313 | -0.095321 | -0.251928 | 0.1064807E-01 | 0.4557982E-01 | 0.1699193E-02 | 0.7791576E+00 | -0.1461042E+01 | 0.9076381E-02 | -0.6757807E-02 | 0.2318574E-02 |
| 50 | 0.758998 | -2.013016 | 0.520367 | 0.2172616E-01 | 0.7741146E-01 | 0.7280903E-02 | 0.1505842E+01 | -0.2505569E+01 | 0.1775897E-01 | -0.1616508E-01 | 0.1593895E-02 |
| 51 | -0.729178 | -1.955720 | 1.035696 | 0.2756805E-01 | 0.1088035E+00 | 0.1661579E-01 | 0.1593359E+01 | -0.4531050E+01 | 0.2535738E-01 | -0.2351388E-01 | 0.1843498E-02 |
| 53 | 0.383718 | -0.119524 | -0.780779 | 0.7834371E-02 | 0.3232767E-01 | 0.7712186E-03 | 0.6587374E+00 | -0.1365376E+01 | 0.6275255E-02 | -0.4468593E-02 | 0.1806662E-02 |
| 54 | -0.651515 | -1.864365 | -0.176264 | 0.2335790E-01 | 0.8715610E-01 | 0.7959609E-02 | 0.1509055E+01 | -0.1867897E+01 | 0.2000616E-01 | -0.1822329E-01 | 0.1782870E-02 |
| 57 | 1.482191 | 2.507424 | -0.331634 | 0.4150887E-02 | 0.1713147E-01 | 0.2703342E-03 | 0.4312411E+00 | -0.1581143E+01 | 0.3163070E-02 | -0.2043272E-02 | 0.1119798E-02 |
| 61 | -0.455337 | 1.147491 | -1.800131 | 0.2204361E-01 | 0.7928358E-01 | 0.7787029E-02 | 0.1506264E+01 | -0.2649229E+01 | 0.1818985E-01 | -0.1655880E-01 | 0.1631049E-02 |
| 62 | 0.099124 | 0.796598 | 2.848252 | 0.6917768E-02 | 0.2987253E-01 | 0.7833114E-03 | 0.5793636E+00 | -0.1561956E+01 | 0.5699882E-02 | -0.3931632E-02 | 0.1768250E-02 |
| 63 | 1.262462 | 1.210961 | -0.207578 | 0.8076329E-02 | 0.3339578E-01 | 0.8207358E-03 | 0.6708287E+00 | -0.1362474E+01 | 0.6499414E-02 | -0.4649885E-02 | 0.1849529E-02 |
| 65 | 0.461264 | 2.254111 | 0.609768 | 0.9736124E-02 | 0.4214285E-01 | 0.1381929E-02 | 0.7258821E+00 | -0.1415169E+01 | 0.8298422E-02 | -0.6061132E-02 | 0.2237290E-02 |
| 66 | 2.422746 | 0.700932 | 1.583279 | 0.2909837E-01 | 0.1147913E+00 | 0.1798199E-01 | 0.1652539E+01 | -0.3997527E+01 | 0.2703594E-01 | -0.2537404E-01 | 0.1661895E-02 |
| 67 | 0.151733 | 2.031350 | -1.334639 | 0.3004856E-01 | 0.1215371E+00 | 0.2069665E-01 | 0.1646684E+01 | -0.5009825E+01 | 0.2859508E-01 | -0.2680587E-01 | 0.1789209E-02 |
| 69 | 0.788558 | -0.445374 | 1.918061 | 0.1028803E-01 | 0.4424873E-01 | 0.1573688E-02 | 0.7578784E+00 | -0.1448040E+01 | 0.8772087E-02 | -0.6481991E-02 | 0.2290096E-02 |
| 74 | 1.984398 | -0.957172 | 1.433797 | 0.4094613E-02 | 0.1671345E-01 | 0.2409904E-03 | 0.4320842E+00 | -0.1353616E+01 | 0.3086477E-02 | -0.1994590E-02 | 0.1091887E-02 |
| 77 | 2.105273 | -0.045866 | -1.131274 | 0.1200023E-01 | 0.5934238E-01 | 0.2380697E-02 | 0.7304059E+00 | -0.1271030E+01 | 0.1169640E-01 | -0.8557200E-02 | 0.3139197E-02 |
| 79 | 1.444663 | -0.297991 | 0.505688 | 0.8153967E-02 | 0.3400291E-01 | 0.8629058E-03 | 0.6694405E+00 | -0.1376436E+01 | 0.6615607E-02 | -0.4730486E-02 | 0.1885121E-02 |
| 82 | 2.839183 | 1.689911 | 2.049552 | 0.1226982E-01 | 0.5203713E-01 | 0.1583836E-02 | 0.8643642E+00 | -0.1111870E+01 | 0.1054698E-01 | -0.8084679E-02 | 0.2462301E-02 |
| 83 | 2.391299 | 1.750780 | 1.117890 | 0.2027932E-01 | 0.7063480E-01 | 0.5929472E-02 | 0.1471239E+01 | -0.2379971E+01 | 0.1610250E-01 | -0.1454629E-01 | 0.1556204E-02 |
| 87 | 1.750942 | 1.924579 | 2.258640 | 0.2718627E-01 | 0.1062879E+00 | 0.1547114E-01 | 0.1593598E+01 | -0.4254485E+01 | 0.2477215E-01 | -0.2297233E-01 | 0.1799819E-02 |
| 90 | -1.332135 | 1.934483 | -1.087735 | 0.2740202E-01 | 0.1085716E+00 | 0.1667033E-01 | 0.1580767E+01 | -0.5610880E+01 | 0.2524637E-01 | -0.2334984E-01 | 0.1896532E-02 |
| 91 | -1.223171 | 2.233517 | 0.877983 | 0.6937102E-02 | 0.2992943E-01 | 0.7951150E-03 | 0.5809581E+00 | -0.1582283E+01 | 0.5712728E-02 | -0.3943098E-02 | 0.1769630E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 73 | 1.846300 | -0.869193 | 1.382273 | 0.4080626E-02 | 0.1672457E-01 | 0.1862883E-03 | 0.4293417E+00 | -0.6550233E+00 | 0.3086617E-02 | -0.1992093E-02 | 0.1094524E-02 |
| 78 | 1.240133 | 0.188387 | -0.366265 | 0.4436316E-02 | 0.1816600E-01 | 0.1164647E-03 | 0.4543509E+00 | -0.1329570E+00 | 0.3371572E-02 | -0.2201644E-02 | 0.1169927E-02 |
| 80 | 2.742573 | 1.657161 | 1.999516 | 0.1225135E-01 | 0.5162562E-01 | 0.1298081E-02 | 0.8690690E+00 | -0.8539937E+00 | 0.1047370E-01 | -0.8040987E-02 | 0.2432709E-02 |
| 84 | 1.345871 | 2.291113 | -0.185736 | 0.4080659E-02 | 0.1689777E-01 | 0.1706194E-03 | 0.4249466E+00 | -0.4474472E+00 | 0.3115488E-02 | -0.2006534E-02 | 0.1108953E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 101 | 1 | 13 | 2.495901 | 2.497106 | 29 |
| 2 | 76 | 1 | 24 | 1.885924 | 1.886083 | 25 |
| 3 | 70 | 1 | 33 | 1.818808 | 1.819226 | 23 |
| 4 | 105 | 1 | 39 | 1.838065 | 1.838525 | 23 |
| 5 | 68 | 1 | 41 | 1.719020 | 1.719031 | 25 |
| 6 | 97 | 2 | 5 | 1.720030 | 1.720063 | 21 |
| 7 | 117 | 3 | 15 | 2.369512 | 2.370910 | 27 |
| 8 | 100 | 3 | 23 | 1.897650 | 1.898695 | 25 |
| 9 | 106 | 3 | 25 | 1.953036 | 1.953244 | 23 |
| 10 | 93 | 3 | 26 | 1.708840 | 1.708857 | 21 |
| 11 | 92 | 3 | 34 | 1.997640 | 1.998578 | 23 |
| 12 | 118 | 3 | 40 | 1.986529 | 1.987338 | 25 |
| 13 | 102 | 4 | 16 | 2.504419 | 2.505253 | 29 |
| 14 | 115 | 4 | 21 | 1.718481 | 1.718488 | 21 |
| 15 | 112 | 4 | 22 | 1.822880 | 1.823339 | 22 |
| 16 | 124 | 4 | 27 | 1.978020 | 1.978308 | 23 |
| 17 | 121 | 4 | 35 | 1.896628 | 1.897193 | 23 |
| 18 | 110 | 4 | 38 | 2.105445 | 2.106503 | 25 |
| 19 | 107 | 5 | 13 | 2.368253 | 2.369479 | 27 |
| 20 | 46 | 5 | 18 | 1.991915 | 1.992283 | 26 |
| 21 | 88 | 5 | 28 | 1.719701 | 1.719732 | 23 |
| 22 | 52 | 5 | 29 | 2.372226 | 2.372943 | 29 |
| 23 | 98 | 5 | 39 | 2.057217 | 2.058313 | 25 |
| 24 | 123 | 6 | 8 | 1.717026 | 1.717033 | 22 |
| 25 | 64 | 6 | 15 | 2.470890 | 2.471879 | 29 |
| 26 | 109 | 6 | 20 | 1.933778 | 1.934145 | 26 |
| 27 | 104 | 6 | 27 | 1.863148 | 1.863629 | 24 |
| 28 | 60 | 6 | 31 | 2.073970 | 2.074968 | 25 |
| 29 | 122 | 6 | 40 | 1.910017 | 1.910627 | 23 |
| 30 | 111 | 7 | 9 | 1.716921 | 1.716936 | 23 |
| 31 | 125 | 7 | 16 | 2.535470 | 2.536581 | 29 |
| 32 | 94 | 7 | 25 | 1.878803 | 1.878963 | 23 |
| 33 | 85 | 7 | 32 | 1.863430 | 1.863916 | 23 |
| 34 | 86 | 7 | 38 | 1.803145 | 1.803455 | 22 |
| 35 | 96 | 10 | 16 | 2.345265 | 2.346605 | 27 |
| 36 | 108 | 10 | 17 | 1.894730 | 1.895830 | 25 |
| 37 | 81 | 10 | 24 | 1.944216 | 1.944420 | 23 |
| 38 | 103 | 10 | 32 | 2.006487 | 2.007436 | 27 |
| 39 | 120 | 10 | 35 | 1.998543 | 1.999192 | 23 |
| 40 | 95 | 10 | 37 | 1.709420 | 1.709442 | 24 |
| 41 | 48 | 11 | 13 | 2.477601 | 2.478630 | 30 |
| 42 | 71 | 11 | 19 | 1.724231 | 1.724244 | 22 |
| 43 | 114 | 11 | 20 | 1.896001 | 1.896409 | 23 |
| 44 | 75 | 11 | 22 | 2.077936 | 2.078214 | 25 |
| 45 | 113 | 11 | 29 | 1.787322 | 1.787639 | 22 |
| 46 | 72 | 11 | 33 | 2.060888 | 2.061748 | 25 |
| 47 | 44 | 12 | 15 | 2.501644 | 2.502656 | 29 |
| 48 | 89 | 12 | 18 | 1.854168 | 1.854330 | 22 |
| 49 | 99 | 12 | 30 | 1.719414 | 1.719425 | 21 |
| 50 | 116 | 12 | 31 | 1.816982 | 1.817373 | 23 |
| 51 | 126 | 12 | 34 | 1.867823 | 1.868290 | 25 |
| 52 | 128 | 13 | 36 | 1.605906 | 1.605980 | 21 |
| 53 | 56 | 14 | 17 | 2.973870 | 2.980326 | 33 |
| 54 | 55 | 14 | 23 | 2.972396 | 2.979019 | 33 |
| 55 | 47 | 14 | 28 | 3.049267 | 3.101063 | 33 |
| 56 | 59 | 14 | 36 | 1.483496 | 1.483497 | 20 |
| 57 | 58 | 15 | 36 | 1.602073 | 1.602122 | 21 |
| 58 | 119 | 16 | 36 | 1.603726 | 1.603774 | 22 |
| 59 | 129 | 17 | 43 | 0.980591 | 0.980847 | 20 |
| 60 | 127 | 23 | 42 | 0.980645 | 0.980902 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 32719.34 |
| System | 400.86 |
| Elapsed | 33842.86 |
Report data
This HTML file
