GENERAL INFO
| Title: | /AsMoW As01Mo05W04O31-3H-iso-1440 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115655 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3AsMo5O31W4 |
| 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: | 0 |
| 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 | 0.54 |
| System | 0.04 |
| Elapsed | 1.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.05 |
| Elapsed | 1.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.07 |
| System | 0.04 |
| Elapsed | 1.57 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.04 |
| Elapsed | 1.13 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.82 |
| System | 0.06 |
| Elapsed | 2.21 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -291.8571 | eV |
| Kinetic Energy | 314.8559 | eV |
| Coulomb (Steric+OrbInt) Energy | -98.0440 | eV |
| XC Energy | -264.8479 | eV |
| Solvation | -1.7013 | eV |
| Total Bonding Energy | -341.5944 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062796 |
| Orthogonalized Fragments: | 0.00036667820546 |
| SCF: | 0.00021288450747 |
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 |
|---|---|---|---|
| -8.03419572 | -7.53639509 | -6.05662685 | 12.57092998 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.14316029 | 0.51411471 | -4.36664579 | -5.60700581 | 6.71669522 | 1.46384552 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.574002 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.332 | 40.238 | 200.890 | 289.460 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 115.005 | 116.782 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 180.184 | 186.146 | |
| G (kJ.mol-1 // kcal.mol-1) | -32828.8 // -7846.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.415612 | -2.331852 | 2.805064 |
| W | -0.006479 | 2.377064 | -2.526505 |
| W | 2.341788 | -2.575297 | 0.009312 |
| W | 2.397448 | 2.776809 | -0.018736 |
| O | 3.640145 | -3.668547 | -0.198634 |
| O | 3.515006 | 4.045506 | 0.262943 |
| O | -3.547557 | 3.978171 | 0.024927 |
| O | 0.908583 | -1.024609 | 0.930350 |
| O | -1.118360 | -1.134259 | -1.090593 |
| O | 0.899961 | 0.936151 | -0.978074 |
| O | -1.029569 | 0.918074 | 0.943476 |
| O | -3.316416 | -1.050097 | 1.039871 |
| O | 2.681269 | -1.187207 | -1.283120 |
| O | 4.091956 | 0.263274 | 3.523526 |
| O | 3.066766 | 1.304065 | 1.133129 |
| O | 0.294472 | 3.536407 | 4.051976 |
| O | 1.310034 | 1.131376 | 3.073920 |
| O | -1.044444 | 0.975283 | -3.248140 |
| O | -1.169515 | -1.280330 | 2.752157 |
| O | -1.306828 | 2.734875 | -1.164328 |
| O | -0.241707 | 3.611476 | -3.688177 |
| O | 1.111968 | 3.057544 | 1.277778 |
| O | 1.011516 | -3.347790 | -1.069102 |
| O | 3.392178 | -1.475448 | 1.419174 |
| O | 3.978433 | -0.020493 | -3.525609 |
| O | 3.552545 | 1.704501 | -1.365129 |
| O | -3.384062 | 1.621757 | 1.490626 |
| O | 1.726915 | -1.365880 | 3.588724 |
| O | 1.592909 | 1.416401 | -3.359812 |
| O | -1.476544 | 1.438095 | 3.415638 |
| O | -3.679484 | -0.210828 | 3.689018 |
| O | -1.385495 | 3.589024 | 1.733300 |
| O | 1.441692 | -3.363272 | 1.608914 |
| O | 1.412933 | 3.378876 | -1.496761 |
| O | 0.014215 | -3.508936 | 3.990093 |
| Mo | 0.001197 | 2.401661 | 2.814182 |
| Mo | -2.373908 | 2.810568 | 0.446025 |
| Mo | -2.580191 | 0.021073 | 2.414747 |
| Mo | 2.829687 | -0.020617 | 2.415890 |
| Mo | 2.793242 | 0.396696 | -2.370539 |
| As | -0.195652 | -0.167496 | -0.151399 |
| H | -1.440166 | 1.071364 | -4.140121 |
| H | -4.148681 | -1.530210 | 1.251243 |
| H | 1.156088 | -4.214224 | -1.505625 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 44 |
| 3,-1 | 61 |
| 3,+3 | 4 |
| 3,+1 | 22 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.415612 | -2.331852 | 2.805064 | 0.4361415E+07 |
| 2 | -0.006479 | 2.377064 | -2.526505 | 0.4361414E+07 |
| 3 | 2.341788 | -2.575297 | 0.009312 | 0.4361414E+07 |
| 4 | 2.397448 | 2.776809 | -0.018736 | 0.4361414E+07 |
| 5 | 3.640145 | -3.668547 | -0.198634 | 0.3195129E+03 |
| 6 | 3.515006 | 4.045506 | 0.262943 | 0.3194762E+03 |
| 7 | -3.547557 | 3.978171 | 0.024927 | 0.3196144E+03 |
| 8 | 0.908583 | -1.024609 | 0.930350 | 0.3189846E+03 |
| 9 | -1.118360 | -1.134259 | -1.090593 | 0.3194288E+03 |
| 10 | 0.899961 | 0.936151 | -0.978074 | 0.3189926E+03 |
| 11 | -1.029569 | 0.918074 | 0.943476 | 0.3190086E+03 |
| 12 | -3.316416 | -1.050097 | 1.039871 | 0.3188760E+03 |
| 13 | 2.681269 | -1.187207 | -1.283120 | 0.3188666E+03 |
| 14 | 4.091956 | 0.263274 | 3.523526 | 0.3196288E+03 |
| 15 | 3.066766 | 1.304065 | 1.133129 | 0.3189828E+03 |
| 16 | 0.294472 | 3.536407 | 4.051976 | 0.3196243E+03 |
| 17 | 1.310034 | 1.131376 | 3.073920 | 0.3190562E+03 |
| 18 | -1.044444 | 0.975283 | -3.248140 | 0.3187397E+03 |
| 19 | -1.169515 | -1.280330 | 2.752157 | 0.3188669E+03 |
| 20 | -1.306828 | 2.734875 | -1.164328 | 0.3188684E+03 |
| 21 | -0.241707 | 3.611476 | -3.688177 | 0.3195026E+03 |
| 22 | 1.111968 | 3.057544 | 1.277778 | 0.3189577E+03 |
| 23 | 1.011516 | -3.347790 | -1.069102 | 0.3187329E+03 |
| 24 | 3.392178 | -1.475448 | 1.419174 | 0.3191279E+03 |
| 25 | 3.978433 | -0.020493 | -3.525609 | 0.3196153E+03 |
| 26 | 3.552545 | 1.704501 | -1.365129 | 0.3191744E+03 |
| 27 | -3.384062 | 1.621757 | 1.490626 | 0.3191609E+03 |
| 28 | 1.726915 | -1.365880 | 3.588724 | 0.3191373E+03 |
| 29 | 1.592909 | 1.416401 | -3.359812 | 0.3191219E+03 |
| 30 | -1.476544 | 1.438095 | 3.415638 | 0.3191663E+03 |
| 31 | -3.679484 | -0.210828 | 3.689018 | 0.3196779E+03 |
| 32 | -1.385495 | 3.589024 | 1.733300 | 0.3192527E+03 |
| 33 | 1.441692 | -3.363272 | 1.608914 | 0.3190176E+03 |
| 34 | 1.412933 | 3.378876 | -1.496761 | 0.3190138E+03 |
| 35 | 0.014215 | -3.508936 | 3.990093 | 0.3194636E+03 |
| 36 | 0.001197 | 2.401661 | 2.814182 | 0.1240647E+06 |
| 37 | -2.373908 | 2.810568 | 0.446025 | 0.1240648E+06 |
| 38 | -2.580191 | 0.021073 | 2.414747 | 0.1240647E+06 |
| 39 | 2.829687 | -0.020617 | 2.415890 | 0.1240647E+06 |
| 40 | 2.793242 | 0.396696 | -2.370539 | 0.1240648E+06 |
| 41 | -0.195652 | -0.167496 | -0.151399 | 0.4276112E+05 |
| 42 | -1.440166 | 1.071364 | -4.140121 | 0.4497372E+00 |
| 43 | -4.148681 | -1.530210 | 1.251243 | 0.4480934E+00 |
| 44 | 1.156088 | -4.214224 | -1.505625 | 0.4477633E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | -3.168380 | -0.100345 | 3.098598 | 0.2509422E+00 | 0.9337793E+00 | 0.3494847E+01 | 0.7367583E+01 | 0.2401851E-02 | 0.4422839E+00 | -0.6511230E+00 | -0.2088391E+00 |
| 46 | -2.990013 | -0.548198 | 1.704943 | 0.1539105E+00 | 0.6020909E+00 | 0.1276405E+01 | 0.5059003E+01 | 0.1461512E+00 | 0.2272643E+00 | -0.3040059E+00 | -0.7674158E-01 |
| 49 | -3.003266 | 3.434331 | 0.219294 | 0.2450891E+00 | 0.8912521E+00 | 0.3229560E+01 | 0.7421401E+01 | 0.3104063E-02 | 0.4241395E+00 | -0.6254659E+00 | -0.2013265E+00 |
| 51 | -2.977016 | 0.867610 | 1.919707 | 0.1138453E+00 | 0.4234610E+00 | 0.6231212E+00 | 0.4351696E+01 | 0.2229611E-01 | 0.1473591E+00 | -0.1888529E+00 | -0.4149382E-01 |
| 52 | -2.170934 | -1.028286 | 0.082725 | 0.7364328E-02 | 0.2945268E-01 | 0.1531096E-02 | 0.6521941E+00 | 0.4113162E+00 | 0.5709149E-02 | -0.4055129E-02 | 0.1654021E-02 |
| 54 | -1.677116 | 1.821912 | 0.673334 | 0.4791504E-01 | 0.1946083E+00 | 0.9349840E-01 | 0.2238231E+01 | 0.3268528E-01 | 0.5058382E-01 | -0.5251556E-01 | -0.1931742E-02 |
| 56 | -2.893736 | 2.167407 | 0.997963 | 0.1591005E+00 | 0.6019337E+00 | 0.1313559E+01 | 0.5347908E+01 | 0.6318149E-01 | 0.2344509E+00 | -0.3184183E+00 | -0.8396745E-01 |
| 58 | -1.015532 | 0.021805 | -2.122512 | 0.8144077E-02 | 0.3274045E-01 | 0.1909872E-02 | 0.6938491E+00 | 0.3925287E+00 | 0.6403280E-02 | -0.4621448E-02 | 0.1781832E-02 |
| 59 | -1.773335 | 0.459457 | 1.641930 | 0.5598409E-01 | 0.2195467E+00 | 0.1303631E+00 | 0.2571544E+01 | 0.2939831E-01 | 0.6011503E-01 | -0.6534339E-01 | -0.5228360E-02 |
| 60 | -1.986002 | 0.767092 | 2.918738 | 0.1022644E+00 | 0.4044581E+00 | 0.5190792E+00 | 0.3810195E+01 | 0.2873326E-01 | 0.1316207E+00 | -0.1621269E+00 | -0.3050616E-01 |
| 62 | -1.806948 | 2.761558 | -0.399795 | 0.1319196E+00 | 0.5625928E+00 | 0.9690573E+00 | 0.4187304E+01 | 0.1301380E-01 | 0.1919216E+00 | -0.2431950E+00 | -0.5127341E-01 |
| 65 | -1.843007 | 3.214114 | 1.133139 | 0.1930409E+00 | 0.7101771E+00 | 0.1962286E+01 | 0.6256463E+01 | 0.5863531E-01 | 0.3034960E+00 | -0.4294478E+00 | -0.1259518E+00 |
| 67 | -1.829657 | -0.659486 | 2.582637 | 0.1272430E+00 | 0.5401551E+00 | 0.8974576E+00 | 0.4106622E+01 | 0.2587649E-01 | 0.1824514E+00 | -0.2298640E+00 | -0.4741261E-01 |
| 70 | -1.351160 | 1.053335 | -3.943173 | 0.3300144E+00 | -0.1795783E+01 | 0.6393413E+01 | -0.6047571E+01 | 0.4446038E-02 | 0.1532080E+00 | -0.7553616E+00 | -0.6021536E+00 |
| 72 | -0.785876 | 1.884424 | 3.111209 | 0.1646421E+00 | 0.6265353E+00 | 0.1417634E+01 | 0.5439629E+01 | 0.5288835E-01 | 0.2464275E+00 | -0.3362212E+00 | -0.8979370E-01 |
| 73 | -0.694395 | 2.558647 | -1.793860 | 0.1466199E+00 | 0.6199885E+00 | 0.1228577E+01 | 0.4531246E+01 | 0.2273626E-01 | 0.2203864E+00 | -0.2857758E+00 | -0.6538932E-01 |
| 75 | -0.646752 | -0.640002 | -0.610790 | 0.2136218E+00 | 0.6272281E+00 | 0.1838559E+01 | 0.8386813E+01 | 0.9475490E-03 | 0.3237232E+00 | -0.4906394E+00 | -0.1669162E+00 |
| 76 | 1.585102 | -1.765128 | 0.461744 | 0.6093199E-01 | 0.2330904E+00 | 0.1509809E+00 | 0.2789316E+01 | 0.2806156E-01 | 0.6593851E-01 | -0.7360443E-01 | -0.7665919E-02 |
| 77 | 0.045829 | -2.197262 | -1.016858 | 0.7192843E-02 | 0.2872843E-01 | 0.1466199E-02 | 0.6428883E+00 | 0.3645108E+00 | 0.5557621E-02 | -0.3933134E-02 | 0.1624487E-02 |
| 78 | -0.528236 | 1.632670 | 1.854696 | 0.2909458E-01 | 0.1112205E+00 | 0.2605335E-01 | 0.1705226E+01 | 0.2020503E+00 | 0.2643908E-01 | -0.2507304E-01 | 0.1366037E-02 |
| 79 | -0.597433 | 0.354761 | 0.373244 | 0.1639905E+00 | 0.4071578E+00 | 0.9361524E+00 | 0.8315369E+01 | 0.5370895E-02 | 0.2089291E+00 | -0.3160688E+00 | -0.1071397E+00 |
| 82 | 0.331246 | 0.361126 | -0.549292 | 0.1609226E+00 | 0.3947427E+00 | 0.8878816E+00 | 0.8311146E+01 | 0.4324946E-02 | 0.2024889E+00 | -0.3062922E+00 | -0.1038033E+00 |
| 85 | 0.197411 | -2.970472 | 3.446122 | 0.2567717E+00 | 0.9511070E+00 | 0.3610040E+01 | 0.7515580E+01 | 0.3607339E-02 | 0.4563562E+00 | -0.6749356E+00 | -0.2185795E+00 |
| 86 | 0.700634 | 1.728492 | 2.932186 | 0.1670944E+00 | 0.7013520E+00 | 0.1592728E+01 | 0.4980586E+01 | 0.3155922E-01 | 0.2624397E+00 | -0.3495414E+00 | -0.8710168E-01 |
| 87 | 0.842301 | 1.861718 | -2.942234 | 0.1119604E+00 | 0.4217531E+00 | 0.6112141E+00 | 0.4249411E+01 | 0.9659237E-02 | 0.1449673E+00 | -0.1844963E+00 | -0.3952901E-01 |
| 88 | 0.438306 | 1.615397 | -1.717882 | 0.6124031E-01 | 0.2356839E+00 | 0.1542067E+00 | 0.2781926E+01 | 0.2598973E-01 | 0.6659961E-01 | -0.7427826E-01 | -0.7678642E-02 |
| 90 | 0.747030 | 2.887177 | -1.967946 | 0.1176793E+00 | 0.4720813E+00 | 0.7219465E+00 | 0.4125058E+01 | 0.2233427E-01 | 0.1598203E+00 | -0.2016204E+00 | -0.4180001E-01 |
| 91 | 0.581624 | 2.734678 | 2.000527 | 0.1111393E+00 | 0.4661251E+00 | 0.6612032E+00 | 0.3798014E+01 | 0.3118929E-01 | 0.1514521E+00 | -0.1863729E+00 | -0.3492081E-01 |
| 92 | -0.131590 | 3.047097 | -3.155979 | 0.2611256E+00 | 0.9815676E+00 | 0.3815115E+01 | 0.7489313E+01 | 0.1607426E-02 | 0.4698974E+00 | -0.6944029E+00 | -0.2245055E+00 |
| 94 | 0.961500 | -2.868704 | 2.152852 | 0.1663548E+00 | 0.6390143E+00 | 0.1478815E+01 | 0.5426187E+01 | 0.5825126E-01 | 0.2509779E+00 | -0.3422021E+00 | -0.9122428E-01 |
| 96 | 0.642874 | -1.650033 | 1.822289 | 0.5494756E-01 | 0.2177674E+00 | 0.1221673E+00 | 0.2513049E+01 | 0.2930938E-01 | 0.5909708E-01 | -0.6375230E-01 | -0.4655224E-02 |
| 97 | 1.122494 | -1.807569 | 3.216552 | 0.2021117E+00 | 0.7483248E+00 | 0.2196322E+01 | 0.6409768E+01 | 0.5571012E-01 | 0.3245786E+00 | -0.4620761E+00 | -0.1374974E+00 |
| 101 | 1.127337 | -4.023458 | -1.408036 | 0.3292646E+00 | -0.1805546E+01 | 0.6406395E+01 | -0.5992108E+01 | 0.4024986E-02 | 0.1498685E+00 | -0.7511235E+00 | -0.6012550E+00 |
| 102 | 1.850054 | -0.546837 | 1.646471 | 0.2755797E-01 | 0.1056632E+00 | 0.2247863E-01 | 0.1639714E+01 | 0.2604678E+00 | 0.2482959E-01 | -0.2324339E-01 | 0.1586207E-02 |
| 103 | 1.649594 | -3.011008 | -0.567807 | 0.1678700E+00 | 0.6683780E+00 | 0.1583869E+01 | 0.5266791E+01 | 0.1214015E+00 | 0.2580716E+00 | -0.3490488E+00 | -0.9097713E-01 |
| 104 | 2.726154 | -0.435532 | -1.792681 | 0.1347575E+00 | 0.5764379E+00 | 0.1017327E+01 | 0.4234308E+01 | 0.1185792E-01 | 0.1977736E+00 | -0.2514378E+00 | -0.5366415E-01 |
| 106 | 1.617493 | 1.825010 | -0.505914 | 0.3361263E-01 | 0.1221258E+00 | 0.3348137E-01 | 0.1975347E+01 | 0.1458016E+00 | 0.3040600E-01 | -0.3028055E-01 | 0.1254498E-03 |
| 107 | 1.709084 | 2.909526 | 0.680407 | 0.1760140E+00 | 0.7409278E+00 | 0.1813216E+01 | 0.5141414E+01 | 0.2458447E-01 | 0.2822136E+00 | -0.3791953E+00 | -0.9698170E-01 |
| 108 | 1.864237 | 3.078784 | -0.810951 | 0.1697696E+00 | 0.6599731E+00 | 0.1560641E+01 | 0.5434843E+01 | 0.4035502E-01 | 0.2594476E+00 | -0.3539019E+00 | -0.9445434E-01 |
| 109 | 2.143919 | 0.937482 | -2.879161 | 0.1659365E+00 | 0.6294807E+00 | 0.1439343E+01 | 0.5485303E+01 | 0.6814315E-01 | 0.2487840E+00 | -0.3401978E+00 | -0.9141379E-01 |
| 110 | 1.805427 | 0.648874 | -1.651074 | 0.4417561E-01 | 0.1787613E+00 | 0.7656506E-01 | 0.2128027E+01 | 0.4981783E-01 | 0.4564392E-01 | -0.4659752E-01 | -0.9535977E-03 |
| 111 | 2.024871 | 0.581448 | 2.749190 | 0.1083396E+00 | 0.4506824E+00 | 0.6200463E+00 | 0.3764620E+01 | 0.3431556E-01 | 0.1458074E+00 | -0.1789442E+00 | -0.3313680E-01 |
| 113 | 3.047257 | -3.167246 | -0.100789 | 0.2621301E+00 | 0.9807083E+00 | 0.3835192E+01 | 0.7543998E+01 | 0.1625748E-02 | 0.4717206E+00 | -0.6982642E+00 | -0.2265436E+00 |
| 114 | 3.105790 | -0.795642 | 1.879964 | 0.1694919E+00 | 0.6497421E+00 | 0.1517148E+01 | 0.5505377E+01 | 0.5644347E-01 | 0.2573352E+00 | -0.3522348E+00 | -0.9489965E-01 |
| 115 | 3.426772 | 0.172116 | -2.989946 | 0.2461982E+00 | 0.8867532E+00 | 0.3235946E+01 | 0.7515395E+01 | 0.2477055E-02 | 0.4254714E+00 | -0.6292545E+00 | -0.2037831E+00 |
| 116 | 3.506460 | 0.131085 | 3.010311 | 0.2493181E+00 | 0.8621256E+00 | 0.3229118E+01 | 0.7894035E+01 | 0.5967229E-02 | 0.4272563E+00 | -0.6389813E+00 | -0.2117249E+00 |
| 117 | 2.514029 | -1.829875 | -0.674091 | 0.1429298E+00 | 0.6053113E+00 | 0.1164806E+01 | 0.4448080E+01 | 0.2655396E-01 | 0.2130716E+00 | -0.2748154E+00 | -0.6174378E-01 |
| 118 | 2.935806 | 0.685585 | 1.736644 | 0.1596316E+00 | 0.6752380E+00 | 0.1456504E+01 | 0.4793885E+01 | 0.2641852E-01 | 0.2474152E+00 | -0.3260210E+00 | -0.7860574E-01 |
| 119 | 3.184544 | 1.093800 | -1.830508 | 0.1846708E+00 | 0.6890241E+00 | 0.1801822E+01 | 0.5989299E+01 | 0.5626155E-01 | 0.2867862E+00 | -0.4013163E+00 | -0.1145301E+00 |
| 120 | -3.964306 | -1.422254 | 1.208329 | 0.3281143E+00 | -0.1775620E+01 | 0.6280617E+01 | -0.6057661E+01 | 0.5279141E-02 | 0.1522344E+00 | -0.7483738E+00 | -0.5961394E+00 |
| 121 | -0.559170 | 1.644152 | -2.935830 | 0.1646939E+00 | 0.6521544E+00 | 0.1511496E+01 | 0.5228677E+01 | 0.1214424E+00 | 0.2507718E+00 | -0.3385049E+00 | -0.8773316E-01 |
| 122 | -0.726909 | 2.997754 | 2.231042 | 0.8557877E-01 | 0.3391260E+00 | 0.3486957E+00 | 0.3376982E+01 | 0.1884863E-01 | 0.1042386E+00 | -0.1236957E+00 | -0.1945710E-01 |
| 123 | -0.426365 | -1.766303 | 2.767444 | 0.1516338E+00 | 0.6455201E+00 | 0.1321406E+01 | 0.4602883E+01 | 0.1851165E-01 | 0.2313889E+00 | -0.3013978E+00 | -0.7000888E-01 |
| 124 | 0.332378 | -0.579973 | 0.368925 | 0.1583820E+00 | 0.3879796E+00 | 0.8561007E+00 | 0.8234694E+01 | 0.5728978E-02 | 0.1977838E+00 | -0.2985727E+00 | -0.1007889E+00 |
| 125 | 2.232737 | -0.726227 | 3.004532 | 0.9064732E-01 | 0.3589483E+00 | 0.3949271E+00 | 0.3511609E+01 | 0.1807535E-01 | 0.1123450E+00 | -0.1349529E+00 | -0.2260790E-01 |
| 126 | 2.983370 | 2.195658 | -0.731669 | 0.1017451E+00 | 0.4072344E+00 | 0.5213101E+00 | 0.3752243E+01 | 0.2192044E-01 | 0.1315408E+00 | -0.1612731E+00 | -0.2973224E-01 |
| 127 | 2.740969 | 1.989876 | 0.589300 | 0.1238748E+00 | 0.5209894E+00 | 0.8524741E+00 | 0.4071514E+01 | 0.3489055E-01 | 0.1752156E+00 | -0.2201838E+00 | -0.4496821E-01 |
| 128 | 0.157746 | 3.010518 | 3.477688 | 0.2482423E+00 | 0.8642652E+00 | 0.3217008E+01 | 0.7817943E+01 | 0.4037954E-02 | 0.4255765E+00 | -0.6350868E+00 | -0.2095102E+00 |
| 129 | 1.856007 | -2.968826 | 0.860671 | 0.1255661E+00 | 0.4755608E+00 | 0.7924393E+00 | 0.4562409E+01 | 0.1957478E-01 | 0.1696644E+00 | -0.2204386E+00 | -0.5077421E-01 |
| 130 | 2.875081 | -1.980975 | 0.754405 | 0.1030436E+00 | 0.4082140E+00 | 0.5319781E+00 | 0.3823197E+01 | 0.1329601E-01 | 0.1330641E+00 | -0.1640747E+00 | -0.3101061E-01 |
| 131 | 3.004020 | 3.465457 | 0.133836 | 0.2600690E+00 | 0.9254037E+00 | 0.3602476E+01 | 0.7890351E+01 | 0.4152860E-02 | 0.4584740E+00 | -0.6855970E+00 | -0.2271230E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | 1.064261 | 1.037744 | 1.097664 | 0.3544471E-02 | 0.1379058E-01 | 0.6903008E-04 | 0.4117338E+00 | -0.1000378E+00 | 0.2535015E-02 | -0.1622385E-02 | 0.9126295E-03 |
| 57 | -0.017235 | 2.396917 | 0.055280 | 0.4064357E-02 | 0.1649571E-01 | 0.1541488E-03 | 0.4324094E+00 | -0.2484660E+00 | 0.3046490E-02 | -0.1969051E-02 | 0.1077438E-02 |
| 80 | 0.020156 | 0.055153 | 2.401038 | 0.3908142E-02 | 0.1580457E-01 | 0.1352538E-03 | 0.4227800E+00 | -0.4054084E+00 | 0.2912505E-02 | -0.1873869E-02 | 0.1038637E-02 |
| 93 | 2.392701 | 0.023001 | 0.046310 | 0.3773796E-02 | 0.1549345E-01 | 0.1355781E-03 | 0.4068451E+00 | -0.3390143E+00 | 0.2844885E-02 | -0.1816407E-02 | 0.1028478E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -0.634732 | 1.492261 | -0.559227 | 0.1061670E-01 | 0.4251417E-01 | 0.1440722E-02 | 0.8312448E+00 | -0.1438805E+01 | 0.8558182E-02 | -0.6487821E-02 | 0.2070361E-02 |
| 50 | -0.991063 | 2.167588 | 1.553846 | 0.1928379E-01 | 0.6676576E-01 | 0.4687423E-02 | 0.1431243E+01 | -0.1913768E+01 | 0.1510921E-01 | -0.1352698E-01 | 0.1582229E-02 |
| 53 | -1.944099 | -0.658890 | 0.422541 | 0.6572486E-02 | 0.2630578E-01 | 0.6792060E-03 | 0.6041037E+00 | -0.1799448E+01 | 0.5046439E-02 | -0.3516433E-02 | 0.1530006E-02 |
| 55 | -2.196298 | 1.182682 | 1.278683 | 0.3069385E-01 | 0.1263616E+00 | 0.2337387E-01 | 0.1640906E+01 | -0.8643441E+01 | 0.2969974E-01 | -0.2780909E-01 | 0.1890652E-02 |
| 61 | -0.644215 | 0.376434 | -1.885197 | 0.7197824E-02 | 0.2871581E-01 | 0.8080033E-03 | 0.6439133E+00 | -0.1792603E+01 | 0.5556406E-02 | -0.3933859E-02 | 0.1622547E-02 |
| 63 | 0.498588 | 0.480141 | 1.726700 | 0.6068747E-02 | 0.2328588E-01 | 0.4013702E-03 | 0.5975196E+00 | -0.1367835E+01 | 0.4460721E-02 | -0.3099971E-02 | 0.1360750E-02 |
| 64 | -0.012521 | 2.768959 | -0.002558 | 0.4210354E-02 | 0.1708603E-01 | 0.3004949E-03 | 0.4427615E+00 | -0.2098170E+01 | 0.3162881E-02 | -0.2054255E-02 | 0.1108626E-02 |
| 66 | 2.098413 | -0.893601 | 1.441356 | 0.2500061E-01 | 0.9567944E-01 | 0.1108723E-01 | 0.1539497E+01 | -0.2525596E+01 | 0.2208400E-01 | -0.2024814E-01 | 0.1835859E-02 |
| 68 | -0.047478 | 0.063122 | 2.799966 | 0.4069631E-02 | 0.1657671E-01 | 0.2636573E-03 | 0.4312277E+00 | -0.1733954E+01 | 0.3060632E-02 | -0.1977087E-02 | 0.1083545E-02 |
| 69 | 1.446795 | -0.584805 | -0.600644 | 0.1058747E-01 | 0.4257408E-01 | 0.1451179E-02 | 0.8262692E+00 | -0.1442547E+01 | 0.8561416E-02 | -0.6479311E-02 | 0.2082105E-02 |
| 71 | -0.922563 | 1.411658 | 2.134179 | 0.2541618E-01 | 0.9770530E-01 | 0.1181251E-01 | 0.1549573E+01 | -0.2658029E+01 | 0.2259261E-01 | -0.2075890E-01 | 0.1833712E-02 |
| 74 | -0.597966 | -0.599216 | 1.502911 | 0.1060268E-01 | 0.4261706E-01 | 0.1452920E-02 | 0.8274135E+00 | -0.1443007E+01 | 0.8572090E-02 | -0.6489915E-02 | 0.2082174E-02 |
| 81 | 1.700932 | 0.486684 | 0.520674 | 0.6072996E-02 | 0.2354114E-01 | 0.4054817E-03 | 0.5917306E+00 | -0.1356596E+01 | 0.4503940E-02 | -0.3122596E-02 | 0.1381344E-02 |
| 83 | 0.383782 | -1.962115 | -0.653872 | 0.6386835E-02 | 0.2529818E-01 | 0.6083821E-03 | 0.5988711E+00 | -0.1717994E+01 | 0.4847628E-02 | -0.3370711E-02 | 0.1476917E-02 |
| 84 | 0.445249 | 1.707995 | 0.526571 | 0.6604536E-02 | 0.2554112E-01 | 0.4813098E-03 | 0.6272546E+00 | -0.1365167E+01 | 0.4924385E-02 | -0.3463491E-02 | 0.1460894E-02 |
| 89 | 1.801253 | 1.803094 | 1.810059 | 0.1176787E-01 | 0.5900222E-01 | 0.2339394E-02 | 0.7110628E+00 | -0.1256091E+01 | 0.1158180E-01 | -0.8413042E-02 | 0.3168756E-02 |
| 95 | 1.221946 | -2.179442 | 1.201160 | 0.3349922E-01 | 0.1386307E+00 | 0.2759596E-01 | 0.1730394E+01 | -0.6376038E+01 | 0.3310035E-01 | -0.3154303E-01 | 0.1557319E-02 |
| 98 | 1.573873 | -0.954229 | 2.151300 | 0.1978756E-01 | 0.6845535E-01 | 0.4633887E-02 | 0.1457224E+01 | -0.1767925E+01 | 0.1556567E-01 | -0.1401751E-01 | 0.1548164E-02 |
| 99 | 1.361659 | 1.086717 | -2.126837 | 0.3060639E-01 | 0.1249294E+00 | 0.2212355E-01 | 0.1651843E+01 | -0.5735940E+01 | 0.2942005E-01 | -0.2760775E-01 | 0.1812295E-02 |
| 100 | 2.757648 | -0.016022 | 0.026021 | 0.3897513E-02 | 0.1602411E-01 | 0.2505724E-03 | 0.4150991E+00 | -0.1796689E+01 | 0.2947835E-02 | -0.1889642E-02 | 0.1058193E-02 |
| 105 | 1.350595 | 2.126048 | -0.960826 | 0.2802306E-01 | 0.1058632E+00 | 0.1466140E-01 | 0.1682909E+01 | -0.3130748E+01 | 0.2506713E-01 | -0.2366845E-01 | 0.1398678E-02 |
| 112 | 2.162497 | 1.453251 | -1.033948 | 0.2097982E-01 | 0.7300178E-01 | 0.6308655E-02 | 0.1506431E+01 | -0.2348283E+01 | 0.1674914E-01 | -0.1524783E-01 | 0.1501309E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 96 | 1 | 13 | 2.338046 | 2.339852 | 29 |
| 2 | 123 | 1 | 24 | 1.902926 | 1.903173 | 25 |
| 3 | 97 | 1 | 33 | 1.807413 | 1.807749 | 25 |
| 4 | 94 | 1 | 39 | 1.883465 | 1.884041 | 25 |
| 5 | 85 | 1 | 41 | 1.717830 | 1.717856 | 23 |
| 6 | 113 | 2 | 5 | 1.710020 | 1.710070 | 23 |
| 7 | 88 | 3 | 15 | 2.301196 | 2.302590 | 27 |
| 8 | 121 | 3 | 23 | 1.887623 | 1.888949 | 24 |
| 9 | 73 | 3 | 25 | 1.916888 | 1.917150 | 26 |
| 10 | 92 | 3 | 26 | 1.711311 | 1.711343 | 23 |
| 11 | 87 | 3 | 34 | 2.043360 | 2.044216 | 27 |
| 12 | 90 | 3 | 40 | 2.019586 | 2.020368 | 27 |
| 13 | 78 | 4 | 16 | 2.600586 | 2.602109 | 32 |
| 14 | 128 | 4 | 21 | 1.704639 | 1.704648 | 20 |
| 15 | 86 | 4 | 22 | 1.842320 | 1.842884 | 23 |
| 16 | 91 | 4 | 27 | 2.006124 | 2.006607 | 25 |
| 17 | 72 | 4 | 35 | 1.863847 | 1.864576 | 27 |
| 18 | 122 | 4 | 38 | 2.121568 | 2.122777 | 25 |
| 19 | 76 | 5 | 13 | 2.303698 | 2.305108 | 29 |
| 20 | 117 | 5 | 18 | 1.926765 | 1.927010 | 25 |
| 21 | 103 | 5 | 28 | 1.878656 | 1.880038 | 25 |
| 22 | 130 | 5 | 29 | 2.073813 | 2.074566 | 25 |
| 23 | 129 | 5 | 39 | 1.997449 | 1.998412 | 24 |
| 24 | 131 | 6 | 8 | 1.714022 | 1.714030 | 22 |
| 25 | 106 | 6 | 15 | 2.559457 | 2.560730 | 29 |
| 26 | 127 | 6 | 20 | 1.985889 | 1.986174 | 25 |
| 27 | 107 | 6 | 27 | 1.847219 | 1.847667 | 24 |
| 28 | 126 | 6 | 31 | 2.072888 | 2.073843 | 25 |
| 29 | 108 | 6 | 40 | 1.875184 | 1.875774 | 26 |
| 30 | 49 | 7 | 9 | 1.708236 | 1.708286 | 24 |
| 31 | 54 | 7 | 16 | 2.374077 | 2.376162 | 30 |
| 32 | 62 | 7 | 25 | 1.933293 | 1.933550 | 28 |
| 33 | 56 | 7 | 32 | 1.877466 | 1.878116 | 26 |
| 34 | 65 | 7 | 38 | 1.800008 | 1.800382 | 28 |
| 35 | 59 | 10 | 16 | 2.318118 | 2.319725 | 29 |
| 36 | 46 | 10 | 17 | 1.892015 | 1.893161 | 26 |
| 37 | 67 | 10 | 24 | 1.948718 | 1.949040 | 26 |
| 38 | 51 | 10 | 32 | 2.015539 | 2.016595 | 26 |
| 39 | 60 | 10 | 35 | 2.056154 | 2.057023 | 29 |
| 40 | 45 | 10 | 37 | 1.698821 | 1.698872 | 24 |
| 41 | 102 | 11 | 13 | 2.627826 | 2.629261 | 29 |
| 42 | 116 | 11 | 19 | 1.703166 | 1.703176 | 21 |
| 43 | 118 | 11 | 20 | 1.859156 | 1.859698 | 26 |
| 44 | 111 | 11 | 22 | 2.017285 | 2.017696 | 26 |
| 45 | 114 | 11 | 29 | 1.851046 | 1.851806 | 25 |
| 46 | 125 | 11 | 33 | 2.097947 | 2.099227 | 25 |
| 47 | 110 | 12 | 15 | 2.411324 | 2.413135 | 29 |
| 48 | 104 | 12 | 18 | 1.924517 | 1.924757 | 26 |
| 49 | 115 | 12 | 30 | 1.706725 | 1.706769 | 24 |
| 50 | 119 | 12 | 31 | 1.815969 | 1.816273 | 24 |
| 51 | 109 | 12 | 34 | 1.859908 | 1.860577 | 25 |
| 52 | 124 | 13 | 36 | 1.767529 | 1.767561 | 23 |
| 53 | 52 | 14 | 17 | 3.062256 | 3.079324 | 33 |
| 54 | 58 | 14 | 23 | 3.018384 | 3.035005 | 33 |
| 55 | 77 | 14 | 28 | 3.071897 | 3.086778 | 33 |
| 56 | 75 | 14 | 36 | 1.633434 | 1.633445 | 22 |
| 57 | 82 | 15 | 36 | 1.761191 | 1.761249 | 25 |
| 58 | 79 | 16 | 36 | 1.752893 | 1.752944 | 25 |
| 59 | 120 | 17 | 43 | 0.983794 | 0.984069 | 20 |
| 60 | 70 | 23 | 42 | 0.980540 | 0.980784 | 22 |
| 61 | 101 | 28 | 44 | 0.980898 | 0.981146 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 139366.21 |
| System | 329.63 |
| Elapsed | 140450.46 |
Report data
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