GENERAL INFO
| Title: | /AsMoW As01Mo02W07O31-1H-iso-30840 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115661 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMo2O31W7 |
| 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: | -2 |
| 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 | 0.06 |
| Elapsed | 1.96 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.50 |
| System | 0.05 |
| Elapsed | 1.84 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.60 |
| System | 0.05 |
| Elapsed | 1.99 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.99 |
| System | 0.05 |
| Elapsed | 1.36 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.68 |
| System | 0.08 |
| Elapsed | 3.93 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -301.6696 | eV |
| Kinetic Energy | 319.9227 | eV |
| Coulomb (Steric+OrbInt) Energy | -73.3147 | eV |
| XC Energy | -288.3170 | eV |
| Solvation | -5.8477 | eV |
| Total Bonding Energy | -349.2263 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000055912 |
| Orthogonalized Fragments: | 0.00039048581228 |
| SCF: | 0.00028676136929 |
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 |
|---|---|---|---|
| -14.12024331 | -7.85843938 | -2.28235479 | 16.32009449 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 13.26789837 | 16.83181131 | -7.51789995 | -8.93656499 | 6.55735327 | -4.33133338 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.088367 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.729 | 40.585 | 198.182 | 287.496 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 102.155 | 103.933 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 173.611 | 179.572 | |
| G (kJ.mol-1 // kcal.mol-1) | -33616.5 // -8034.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.414076 | -2.346098 | 2.863306 |
| W | 0.020954 | 2.402576 | 2.740285 |
| W | 2.413781 | 2.809021 | -0.054477 |
| W | -2.387300 | 2.781831 | 0.382606 |
| W | -2.543094 | 0.039648 | 2.400962 |
| W | 2.837864 | -0.050785 | 2.388387 |
| W | 2.823179 | 0.373289 | -2.349191 |
| O | 3.578233 | -3.721699 | -0.170250 |
| O | 3.563302 | 4.056553 | 0.264954 |
| O | -3.564709 | 3.978706 | -0.010261 |
| O | 0.974908 | -0.997914 | 0.951158 |
| O | -1.013849 | -1.094636 | -1.125897 |
| O | 0.949133 | 0.986483 | -0.970250 |
| O | -0.976597 | 0.922474 | 0.951465 |
| O | -3.184060 | -1.083322 | 0.996047 |
| O | 2.645840 | -1.201348 | -1.357976 |
| O | 4.086565 | 0.288039 | 3.534169 |
| O | 3.040353 | 1.300613 | 1.138419 |
| O | 0.281306 | 3.522013 | 4.020968 |
| O | 1.255092 | 1.094314 | 3.065961 |
| O | -1.141865 | 1.030173 | -3.381645 |
| O | -1.160110 | -1.289317 | 2.766538 |
| O | -1.382116 | 2.646664 | -1.183118 |
| O | -0.188395 | 3.554884 | -3.701679 |
| O | 1.127779 | 3.094380 | 1.315501 |
| O | 1.041331 | -3.417880 | -1.091255 |
| O | 3.454339 | -1.464506 | 1.455139 |
| O | 4.051371 | -0.024242 | -3.494803 |
| O | 3.579901 | 1.704150 | -1.357115 |
| O | -3.394037 | 1.554973 | 1.390104 |
| O | 1.750803 | -1.370165 | 3.599719 |
| O | 1.578706 | 1.261252 | -3.400985 |
| O | -1.507980 | 1.409748 | 3.365780 |
| O | -3.725103 | -0.242687 | 3.611248 |
| O | -1.400282 | 3.546929 | 1.695492 |
| O | 1.292668 | -3.405222 | 1.625074 |
| O | 1.455547 | 3.433307 | -1.447282 |
| O | 0.018107 | -3.485045 | 4.095239 |
| Mo | -0.097066 | 2.190450 | -2.649265 |
| Mo | 2.214775 | -2.668213 | -0.073206 |
| As | -0.109479 | -0.148609 | -0.143932 |
| H | -4.015369 | -1.571480 | 1.170664 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 42 |
| 3,-1 | 59 |
| 3,+1 | 20 |
| 3,+3 | 2 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.414076 | -2.346098 | 2.863306 | 0.4361415E+07 |
| 2 | 0.020954 | 2.402576 | 2.740285 | 0.4361414E+07 |
| 3 | 2.413781 | 2.809021 | -0.054477 | 0.4361414E+07 |
| 4 | -2.387300 | 2.781831 | 0.382606 | 0.4361415E+07 |
| 5 | -2.543094 | 0.039648 | 2.400962 | 0.4361414E+07 |
| 6 | 2.837864 | -0.050785 | 2.388387 | 0.4361414E+07 |
| 7 | 2.823179 | 0.373289 | -2.349191 | 0.4361415E+07 |
| 8 | 3.578233 | -3.721699 | -0.170250 | 0.3195175E+03 |
| 9 | 3.563302 | 4.056553 | 0.264954 | 0.3193957E+03 |
| 10 | -3.564709 | 3.978706 | -0.010261 | 0.3194105E+03 |
| 11 | 0.974908 | -0.997914 | 0.951158 | 0.3190260E+03 |
| 12 | -1.013849 | -1.094636 | -1.125897 | 0.3194046E+03 |
| 13 | 0.949133 | 0.986483 | -0.970250 | 0.3190279E+03 |
| 14 | -0.976597 | 0.922474 | 0.951465 | 0.3189813E+03 |
| 15 | -3.184060 | -1.083322 | 0.996047 | 0.3187487E+03 |
| 16 | 2.645840 | -1.201348 | -1.357976 | 0.3188325E+03 |
| 17 | 4.086565 | 0.288039 | 3.534169 | 0.3193838E+03 |
| 18 | 3.040353 | 1.300613 | 1.138419 | 0.3188786E+03 |
| 19 | 0.281306 | 3.522013 | 4.020968 | 0.3194255E+03 |
| 20 | 1.255092 | 1.094314 | 3.065961 | 0.3189467E+03 |
| 21 | -1.141865 | 1.030173 | -3.381645 | 0.3195499E+03 |
| 22 | -1.160110 | -1.289317 | 2.766538 | 0.3187901E+03 |
| 23 | -1.382116 | 2.646664 | -1.183118 | 0.3188409E+03 |
| 24 | -0.188395 | 3.554884 | -3.701679 | 0.3195184E+03 |
| 25 | 1.127779 | 3.094380 | 1.315501 | 0.3188442E+03 |
| 26 | 1.041331 | -3.417880 | -1.091255 | 0.3195485E+03 |
| 27 | 3.454339 | -1.464506 | 1.455139 | 0.3191420E+03 |
| 28 | 4.051371 | -0.024242 | -3.494803 | 0.3194040E+03 |
| 29 | 3.579901 | 1.704150 | -1.357115 | 0.3190337E+03 |
| 30 | -3.394037 | 1.554973 | 1.390104 | 0.3189939E+03 |
| 31 | 1.750803 | -1.370165 | 3.599719 | 0.3190685E+03 |
| 32 | 1.578706 | 1.261252 | -3.400985 | 0.3190334E+03 |
| 33 | -1.507980 | 1.409748 | 3.365780 | 0.3189835E+03 |
| 34 | -3.725103 | -0.242687 | 3.611248 | 0.3194673E+03 |
| 35 | -1.400282 | 3.546929 | 1.695492 | 0.3190766E+03 |
| 36 | 1.292668 | -3.405222 | 1.625074 | 0.3190391E+03 |
| 37 | 1.455547 | 3.433307 | -1.447282 | 0.3191567E+03 |
| 38 | 0.018107 | -3.485045 | 4.095239 | 0.3194157E+03 |
| 39 | -0.097066 | 2.190450 | -2.649265 | 0.1240644E+06 |
| 40 | 2.214775 | -2.668213 | -0.073206 | 0.1240643E+06 |
| 41 | -0.109479 | -0.148609 | -0.143932 | 0.4276112E+05 |
| 42 | -4.015369 | -1.571480 | 1.170664 | 0.4547375E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 43 | -2.056310 | -1.031390 | 0.035771 | 0.7942682E-02 | 0.3166329E-01 | 0.1783323E-02 | 0.6881278E+00 | 0.3858992E+00 | 0.6185064E-02 | -0.4454306E-02 | 0.1730758E-02 |
| 44 | -3.829849 | -1.460849 | 1.135239 | 0.3319350E+00 | -0.1766908E+01 | 0.6332621E+01 | -0.6206130E+01 | 0.2998927E-02 | 0.1624179E+00 | -0.7665629E+00 | -0.6041450E+00 |
| 47 | -1.655375 | 1.809140 | 0.652045 | 0.4732020E-01 | 0.1849672E+00 | 0.8433817E-01 | 0.2306373E+01 | 0.4156328E-01 | 0.4860300E-01 | -0.5096420E-01 | -0.2361207E-02 |
| 48 | -2.970402 | 0.845005 | 1.857019 | 0.1213827E+00 | 0.4588042E+00 | 0.7319213E+00 | 0.4469379E+01 | 0.1286579E-01 | 0.1619078E+00 | -0.2091145E+00 | -0.4720673E-01 |
| 49 | -1.802857 | -0.662279 | 2.586041 | 0.1338569E+00 | 0.5659320E+00 | 0.1013175E+01 | 0.4264976E+01 | 0.3281839E-01 | 0.1948923E+00 | -0.2483015E+00 | -0.5340927E-01 |
| 51 | -3.183457 | -0.111552 | 3.057170 | 0.2583437E+00 | 0.9722749E+00 | 0.3730572E+01 | 0.7427124E+01 | 0.1629310E-02 | 0.4629294E+00 | -0.6827901E+00 | -0.2198607E+00 |
| 52 | -2.903760 | -0.561489 | 1.667456 | 0.1571852E+00 | 0.6153965E+00 | 0.1348301E+01 | 0.5126378E+01 | 0.1284397E+00 | 0.2340142E+00 | -0.3141793E+00 | -0.8016510E-01 |
| 53 | -1.724922 | 0.470839 | 1.635417 | 0.5970874E-01 | 0.2319332E+00 | 0.1471113E+00 | 0.2710067E+01 | 0.2330965E-01 | 0.6484531E-01 | -0.7170732E-01 | -0.6862004E-02 |
| 56 | -2.910851 | 2.115346 | 0.921029 | 0.1675193E+00 | 0.6488050E+00 | 0.1507857E+01 | 0.5406801E+01 | 0.5695030E-01 | 0.2542992E+00 | -0.3463971E+00 | -0.9209790E-01 |
| 57 | -1.845334 | 2.701057 | -0.452097 | 0.1669431E+00 | 0.7102300E+00 | 0.1615124E+01 | 0.4910903E+01 | 0.3160267E-01 | 0.2636996E+00 | -0.3498418E+00 | -0.8614213E-01 |
| 58 | -1.851331 | 3.183755 | 1.089289 | 0.1994198E+00 | 0.7447989E+00 | 0.2146216E+01 | 0.6297787E+01 | 0.5158033E-01 | 0.3195742E+00 | -0.4529487E+00 | -0.1333745E+00 |
| 63 | -0.938009 | 0.129823 | -2.135693 | 0.7547874E-02 | 0.2774649E-01 | 0.1312837E-02 | 0.7212948E+00 | 0.1004713E+01 | 0.5458307E-02 | -0.3979991E-02 | 0.1478316E-02 |
| 66 | -0.795320 | 1.867929 | 3.052756 | 0.1490953E+00 | 0.5789498E+00 | 0.1173687E+01 | 0.4989751E+01 | 0.2656518E-01 | 0.2168589E+00 | -0.2889804E+00 | -0.7212148E-01 |
| 67 | 0.711933 | 2.819040 | -2.010933 | 0.5389620E-01 | 0.2129059E+00 | 0.1226454E+00 | 0.2488985E+01 | 0.2607197E-01 | 0.5756431E-01 | -0.6190214E-01 | -0.4337825E-02 |
| 68 | -0.764556 | 2.421920 | -1.871612 | 0.1106142E+00 | 0.4703578E+00 | 0.6671489E+00 | 0.3734246E+01 | 0.3201219E-01 | 0.1515776E+00 | -0.1855658E+00 | -0.3398818E-01 |
| 69 | -0.730505 | 2.981083 | 2.173891 | 0.9433099E-01 | 0.3799663E+00 | 0.4409215E+00 | 0.3545075E+01 | 0.1998363E-01 | 0.1194531E+00 | -0.1439146E+00 | -0.2446151E-01 |
| 70 | 0.420025 | 1.559340 | -1.774716 | 0.5636095E-01 | 0.2148888E+00 | 0.1285363E+00 | 0.2656826E+01 | 0.1647578E-01 | 0.5960323E-01 | -0.6548426E-01 | -0.5881026E-02 |
| 71 | -0.551812 | -0.610807 | -0.623388 | 0.2124333E+00 | 0.6207682E+00 | 0.1811109E+01 | 0.8395658E+01 | 0.1818379E-02 | 0.3206180E+00 | -0.4860439E+00 | -0.1654259E+00 |
| 74 | -0.527299 | 0.366147 | 0.380349 | 0.1611434E+00 | 0.3971982E+00 | 0.8956081E+00 | 0.8278658E+01 | 0.5775237E-02 | 0.2032109E+00 | -0.3071222E+00 | -0.1039113E+00 |
| 77 | -0.482061 | 1.632950 | 1.813236 | 0.3601528E-01 | 0.1324376E+00 | 0.4051949E-01 | 0.2043681E+01 | 0.1065200E+00 | 0.3335045E-01 | -0.3359149E-01 | -0.2410414E-03 |
| 78 | 0.199404 | -2.963467 | 3.530019 | 0.2526218E+00 | 0.9298747E+00 | 0.3469644E+01 | 0.7481238E+01 | 0.4298248E-02 | 0.4448380E+00 | -0.6572074E+00 | -0.2123694E+00 |
| 79 | 0.885185 | -2.899918 | 2.188974 | 0.1808207E+00 | 0.6877740E+00 | 0.1754046E+01 | 0.5793143E+01 | 0.6459153E-01 | 0.2806446E+00 | -0.3893456E+00 | -0.1087011E+00 |
| 81 | 0.171239 | -2.141300 | -0.962176 | 0.7509714E-02 | 0.2772267E-01 | 0.1304581E-02 | 0.7158418E+00 | 0.1021287E+01 | 0.5447323E-02 | -0.3963977E-02 | 0.1483346E-02 |
| 82 | -0.142971 | 2.922258 | -3.211900 | 0.2349197E+00 | 0.8526317E+00 | 0.2950834E+01 | 0.7228541E+01 | 0.2576530E-01 | 0.3989088E+00 | -0.5846596E+00 | -0.1857508E+00 |
| 83 | 0.409587 | -0.556704 | 0.383892 | 0.1617314E+00 | 0.3949567E+00 | 0.8927989E+00 | 0.8376338E+01 | 0.9643216E-02 | 0.2036715E+00 | -0.3086039E+00 | -0.1049324E+00 |
| 85 | 0.401102 | 0.394357 | -0.540943 | 0.1623483E+00 | 0.3974808E+00 | 0.9043185E+00 | 0.8376131E+01 | 0.6604389E-02 | 0.2049697E+00 | -0.3105693E+00 | -0.1055996E+00 |
| 86 | 0.161724 | 3.009677 | 3.434776 | 0.2553110E+00 | 0.9144421E+00 | 0.3479395E+01 | 0.7742944E+01 | 0.1585293E-02 | 0.4474267E+00 | -0.6662430E+00 | -0.2188162E+00 |
| 87 | 0.786915 | 1.697540 | -3.015624 | 0.1011190E+00 | 0.3836772E+00 | 0.4892076E+00 | 0.3941866E+01 | 0.2634109E-01 | 0.1269630E+00 | -0.1580068E+00 | -0.3104373E-01 |
| 88 | 1.134829 | -1.816831 | 3.248476 | 0.1997480E+00 | 0.7436246E+00 | 0.2148314E+01 | 0.6325045E+01 | 0.5656916E-01 | 0.3199149E+00 | -0.4539236E+00 | -0.1340087E+00 |
| 89 | 2.248075 | -0.745300 | 3.004736 | 0.9590373E-01 | 0.3849389E+00 | 0.4585306E+00 | 0.3597056E+01 | 0.2507827E-01 | 0.1218501E+00 | -0.1474655E+00 | -0.2561538E-01 |
| 90 | 0.675531 | -1.644866 | 1.863384 | 0.4682928E-01 | 0.1825960E+00 | 0.8197241E-01 | 0.2296065E+01 | 0.5269100E-01 | 0.4790152E-01 | -0.5015404E-01 | -0.2252515E-02 |
| 92 | 0.608718 | 2.758320 | 1.975791 | 0.1420884E+00 | 0.5974410E+00 | 0.1144010E+01 | 0.4462546E+01 | 0.1730847E-01 | 0.2106613E+00 | -0.2719624E+00 | -0.6130108E-01 |
| 94 | 1.873259 | -0.530858 | 1.639922 | 0.3484278E-01 | 0.1301535E+00 | 0.3797601E-01 | 0.1967940E+01 | 0.1542530E+00 | 0.3236452E-01 | -0.3219065E-01 | 0.1738627E-03 |
| 95 | 1.566326 | -1.798066 | 0.433024 | 0.5596879E-01 | 0.2142255E+00 | 0.1272459E+00 | 0.2634218E+01 | 0.1691444E-01 | 0.5921746E-01 | -0.6487854E-01 | -0.5661075E-02 |
| 96 | 2.841498 | -2.027524 | 0.724055 | 0.5590999E-01 | 0.2225794E+00 | 0.1341899E+00 | 0.2530914E+01 | 0.1967507E-01 | 0.6056861E-01 | -0.6549238E-01 | -0.4923767E-02 |
| 97 | 1.843913 | 0.664218 | -1.632889 | 0.4704895E-01 | 0.1835274E+00 | 0.8290105E-01 | 0.2302301E+01 | 0.4756538E-01 | 0.4819354E-01 | -0.5050523E-01 | -0.2311689E-02 |
| 98 | 1.585594 | -3.068798 | -0.616356 | 0.2345459E+00 | 0.8821721E+00 | 0.3016573E+01 | 0.6967969E+01 | 0.1971298E-01 | 0.4031515E+00 | -0.5857600E+00 | -0.1826085E+00 |
| 99 | 1.726490 | -3.026559 | 0.822021 | 0.9868224E-01 | 0.3740099E+00 | 0.4630631E+00 | 0.3882651E+01 | 0.2562763E-01 | 0.1228412E+00 | -0.1521800E+00 | -0.2933876E-01 |
| 101 | 1.892602 | 3.129789 | -0.806051 | 0.2065500E+00 | 0.7850030E+00 | 0.2321166E+01 | 0.6335545E+01 | 0.5821179E-01 | 0.3380598E+00 | -0.4798688E+00 | -0.1418090E+00 |
| 102 | 1.727330 | 2.943396 | 0.678779 | 0.1532030E+00 | 0.6424888E+00 | 0.1346206E+01 | 0.4704638E+01 | 0.1682534E-01 | 0.2330264E+00 | -0.3054305E+00 | -0.7240417E-01 |
| 104 | 3.007305 | 2.210008 | -0.740579 | 0.1028047E+00 | 0.4084407E+00 | 0.5306240E+00 | 0.3806324E+01 | 0.1812657E-01 | 0.1328508E+00 | -0.1635915E+00 | -0.3074067E-01 |
| 105 | 2.945910 | -3.231454 | -0.122166 | 0.2347893E+00 | 0.8530682E+00 | 0.2949420E+01 | 0.7218160E+01 | 0.2499038E-01 | 0.3987440E+00 | -0.5842209E+00 | -0.1854769E+00 |
| 106 | 2.734874 | 2.005929 | 0.575546 | 0.1127963E+00 | 0.4825421E+00 | 0.6999750E+00 | 0.3760419E+01 | 0.3209919E-01 | 0.1560304E+00 | -0.1914252E+00 | -0.3539485E-01 |
| 107 | 1.998465 | 0.551448 | 2.735969 | 0.1008332E+00 | 0.4252418E+00 | 0.5399390E+00 | 0.3539834E+01 | 0.3853877E-01 | 0.1335939E+00 | -0.1608773E+00 | -0.2728340E-01 |
| 108 | 2.721556 | -0.465845 | -1.814878 | 0.1652531E+00 | 0.7028625E+00 | 0.1579826E+01 | 0.4878939E+01 | 0.2853472E-01 | 0.2600281E+00 | -0.3443405E+00 | -0.8431242E-01 |
| 109 | 3.155198 | -0.814193 | 1.881586 | 0.2064236E+00 | 0.7736953E+00 | 0.2295070E+01 | 0.6421585E+01 | 0.5139702E-01 | 0.3359638E+00 | -0.4785038E+00 | -0.1425400E+00 |
| 110 | 3.036752 | 3.485215 | 0.117627 | 0.2516025E+00 | 0.9048071E+00 | 0.3381643E+01 | 0.7636872E+01 | 0.1412523E-01 | 0.4387135E+00 | -0.6512253E+00 | -0.2125118E+00 |
| 111 | 3.514809 | 0.131977 | 3.009197 | 0.2502724E+00 | 0.8984921E+00 | 0.3337681E+01 | 0.7622905E+01 | 0.1027750E-01 | 0.4351287E+00 | -0.6456344E+00 | -0.2105057E+00 |
| 112 | 3.487717 | 0.157802 | -2.969879 | 0.2511936E+00 | 0.9259999E+00 | 0.3430815E+01 | 0.7441891E+01 | 0.6886789E-02 | 0.4414662E+00 | -0.6514325E+00 | -0.2099663E+00 |
| 113 | 2.930267 | 0.674841 | 1.718601 | 0.1741582E+00 | 0.7268090E+00 | 0.1758422E+01 | 0.5149511E+01 | 0.1964520E-01 | 0.2770811E+00 | -0.3724600E+00 | -0.9537888E-01 |
| 114 | 3.217628 | 1.090071 | -1.811285 | 0.1929737E+00 | 0.7247209E+00 | 0.2006817E+01 | 0.6127350E+01 | 0.5683449E-01 | 0.3058126E+00 | -0.4304450E+00 | -0.1246324E+00 |
| 115 | 2.146289 | 0.849090 | -2.899126 | 0.1786456E+00 | 0.6809624E+00 | 0.1711794E+01 | 0.5734258E+01 | 0.6347448E-01 | 0.2761943E+00 | -0.3821480E+00 | -0.1059537E+00 |
| 117 | -3.025333 | 3.429527 | 0.169444 | 0.2523701E+00 | 0.9285482E+00 | 0.3459710E+01 | 0.7479489E+01 | 0.7244295E-02 | 0.4441358E+00 | -0.6561345E+00 | -0.2119987E+00 |
| 118 | -1.979650 | 0.769168 | 2.894109 | 0.1336082E+00 | 0.5387526E+00 | 0.9548670E+00 | 0.4466279E+01 | 0.4367151E-01 | 0.1900512E+00 | -0.2454143E+00 | -0.5536308E-01 |
| 119 | -0.654890 | 1.568472 | -3.040567 | 0.2347847E+00 | 0.8813732E+00 | 0.3019693E+01 | 0.6986124E+01 | 0.1934989E-01 | 0.4034532E+00 | -0.5865630E+00 | -0.1831098E+00 |
| 120 | -0.422437 | -1.778301 | 2.804007 | 0.1529084E+00 | 0.6572233E+00 | 0.1355686E+01 | 0.4584437E+01 | 0.2215721E-01 | 0.2350788E+00 | -0.3058518E+00 | -0.7077301E-01 |
| 121 | 0.688038 | 1.701065 | 2.898271 | 0.1860740E+00 | 0.7767405E+00 | 0.2021486E+01 | 0.5380383E+01 | 0.2787241E-01 | 0.3035885E+00 | -0.4129918E+00 | -0.1094033E+00 |
| 122 | 1.648886 | 1.864220 | -0.515868 | 0.3664140E-01 | 0.1391125E+00 | 0.4362455E-01 | 0.2002321E+01 | 0.1525579E+00 | 0.3479158E-01 | -0.3480503E-01 | -0.1345247E-04 |
| 123 | 2.433879 | -1.890608 | -0.741126 | 0.1119472E+00 | 0.4765033E+00 | 0.6850768E+00 | 0.3760414E+01 | 0.3053000E-01 | 0.1540776E+00 | -0.1890294E+00 | -0.3495180E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | -2.158020 | 1.252858 | 1.166059 | 0.3113114E-01 | 0.1267728E+00 | 0.2321231E-01 | 0.1674605E+01 | -0.7106941E+01 | 0.2997439E-01 | -0.2825558E-01 | 0.1718802E-02 |
| 46 | -0.544012 | -0.599606 | 1.525472 | 0.1016168E-01 | 0.4089332E-01 | 0.1320606E-02 | 0.8033473E+00 | -0.1429591E+01 | 0.8184368E-02 | -0.6145405E-02 | 0.2038963E-02 |
| 50 | -0.070309 | 0.039264 | 2.812864 | 0.4594848E-02 | 0.1877254E-01 | 0.3579328E-03 | 0.4661676E+00 | -0.1983712E+01 | 0.3493388E-02 | -0.2293641E-02 | 0.1199747E-02 |
| 54 | -1.831028 | -0.647169 | 0.396189 | 0.6998466E-02 | 0.2806701E-01 | 0.7704232E-03 | 0.6286687E+00 | -0.1788317E+01 | 0.5413037E-02 | -0.3809321E-02 | 0.1603715E-02 |
| 55 | 0.405466 | -1.949969 | -0.709293 | 0.7238983E-02 | 0.2528204E-01 | 0.7202490E-03 | 0.7383522E+00 | -0.2324186E+01 | 0.4991468E-02 | -0.3662424E-02 | 0.1329043E-02 |
| 59 | -1.011394 | 2.172958 | 1.480317 | 0.2210468E-01 | 0.7680619E-01 | 0.6731918E-02 | 0.1562034E+01 | -0.2160765E+01 | 0.1779994E-01 | -0.1639834E-01 | 0.1401603E-02 |
| 60 | -0.620446 | 1.453923 | -0.598868 | 0.1068661E-01 | 0.4261594E-01 | 0.1468586E-02 | 0.8383798E+00 | -0.1450246E+01 | 0.8591337E-02 | -0.6528690E-02 | 0.2062647E-02 |
| 61 | 0.518838 | 0.461505 | 1.707030 | 0.7022155E-02 | 0.2757875E-01 | 0.5539240E-03 | 0.6434121E+00 | -0.1352221E+01 | 0.5335813E-02 | -0.3776938E-02 | 0.1558875E-02 |
| 64 | -0.945741 | 1.376502 | 2.134481 | 0.2900584E-01 | 0.1098353E+00 | 0.1532353E-01 | 0.1717963E+01 | -0.2776830E+01 | 0.2616808E-01 | -0.2487735E-01 | 0.1290732E-02 |
| 65 | -0.687245 | 0.374650 | -1.938839 | 0.7261481E-02 | 0.2510553E-01 | 0.7124185E-03 | 0.7473988E+00 | -0.2320873E+01 | 0.4966082E-02 | -0.3655781E-02 | 0.1310301E-02 |
| 73 | 2.198020 | 1.496602 | -1.017827 | 0.2243615E-01 | 0.7900008E-01 | 0.7212811E-02 | 0.1556800E+01 | -0.2221388E+01 | 0.1829115E-01 | -0.1683229E-01 | 0.1458867E-02 |
| 75 | 0.501292 | 1.727253 | 0.536581 | 0.6664641E-02 | 0.2590106E-01 | 0.4846625E-03 | 0.6279478E+00 | -0.1344431E+01 | 0.4994532E-02 | -0.3513798E-02 | 0.1480734E-02 |
| 76 | 1.705696 | 0.514548 | 0.500290 | 0.6876304E-02 | 0.2689581E-01 | 0.5309758E-03 | 0.6370697E+00 | -0.1360050E+01 | 0.5196573E-02 | -0.3669193E-02 | 0.1527380E-02 |
| 80 | 1.439651 | -0.617394 | -0.642276 | 0.1110226E-01 | 0.4284096E-01 | 0.1617071E-02 | 0.8887362E+00 | -0.1568261E+01 | 0.8726589E-02 | -0.6742939E-02 | 0.1983650E-02 |
| 84 | 1.787425 | 1.802627 | 1.814599 | 0.1198988E-01 | 0.5921854E-01 | 0.2372593E-02 | 0.7308809E+00 | -0.1272203E+01 | 0.1167316E-01 | -0.8541686E-02 | 0.3131474E-02 |
| 91 | 0.928640 | 2.196105 | -1.482022 | 0.2553952E-01 | 0.9627401E-01 | 0.1053871E-01 | 0.1585351E+01 | -0.2108457E+01 | 0.2240517E-01 | -0.2074184E-01 | 0.1663331E-02 |
| 93 | 1.525714 | -1.023360 | 2.200362 | 0.2147612E-01 | 0.7393361E-01 | 0.6103374E-02 | 0.1546552E+01 | -0.2081528E+01 | 0.1708652E-01 | -0.1568965E-01 | 0.1396878E-02 |
| 100 | 1.266156 | -2.216903 | 1.090144 | 0.3026202E-01 | 0.1201297E+00 | 0.1920859E-01 | 0.1685748E+01 | -0.3278345E+01 | 0.2845947E-01 | -0.2688651E-01 | 0.1572959E-02 |
| 103 | 2.200887 | -1.475031 | 0.956167 | 0.2507409E-01 | 0.9447788E-01 | 0.1057947E-01 | 0.1566721E+01 | -0.2295007E+01 | 0.2191383E-01 | -0.2020820E-01 | 0.1705636E-02 |
| 116 | 1.081090 | 1.242387 | -2.198068 | 0.3036213E-01 | 0.1203536E+00 | 0.1962645E-01 | 0.1691899E+01 | -0.3558527E+01 | 0.2854336E-01 | -0.2699831E-01 | 0.1545047E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | 1.082074 | 1.083688 | 1.075034 | 0.3899979E-02 | 0.1517976E-01 | 0.8295929E-04 | 0.4386506E+00 | -0.1852429E+00 | 0.2807402E-02 | -0.1819864E-02 | 0.9875378E-03 |
| 72 | 0.026564 | 0.004717 | 2.362716 | 0.4324592E-02 | 0.1764833E-01 | 0.1603232E-03 | 0.4482134E+00 | -0.2878344E+00 | 0.3270981E-02 | -0.2129879E-02 | 0.1141102E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 90 | 1 | 13 | 2.405918 | 2.408043 | 28 |
| 2 | 120 | 1 | 24 | 1.898477 | 1.898656 | 27 |
| 3 | 88 | 1 | 33 | 1.811515 | 1.811855 | 25 |
| 4 | 79 | 1 | 39 | 1.851184 | 1.851698 | 24 |
| 5 | 78 | 1 | 41 | 1.723848 | 1.723863 | 23 |
| 6 | 105 | 2 | 5 | 1.725765 | 1.725806 | 22 |
| 7 | 70 | 3 | 15 | 2.315849 | 2.317219 | 30 |
| 8 | 119 | 3 | 23 | 1.724596 | 1.724621 | 23 |
| 9 | 68 | 3 | 25 | 2.002267 | 2.002648 | 26 |
| 10 | 82 | 3 | 26 | 1.725572 | 1.725615 | 23 |
| 11 | 87 | 3 | 34 | 2.058325 | 2.059354 | 25 |
| 12 | 67 | 3 | 40 | 2.323803 | 2.324451 | 30 |
| 13 | 77 | 4 | 16 | 2.526992 | 2.528199 | 33 |
| 14 | 86 | 4 | 21 | 1.720777 | 1.720784 | 22 |
| 15 | 121 | 4 | 22 | 1.827761 | 1.828188 | 24 |
| 16 | 92 | 4 | 27 | 1.932269 | 1.932607 | 26 |
| 17 | 66 | 4 | 35 | 1.927327 | 1.927970 | 27 |
| 18 | 69 | 4 | 38 | 2.102628 | 2.103676 | 29 |
| 19 | 95 | 5 | 13 | 2.318726 | 2.320047 | 28 |
| 20 | 123 | 5 | 18 | 1.997034 | 1.997357 | 25 |
| 21 | 98 | 5 | 28 | 1.724934 | 1.724965 | 23 |
| 22 | 96 | 5 | 29 | 2.306787 | 2.307497 | 28 |
| 23 | 99 | 5 | 39 | 2.068241 | 2.069259 | 26 |
| 24 | 110 | 6 | 8 | 1.726201 | 1.726213 | 22 |
| 25 | 122 | 6 | 15 | 2.511071 | 2.512434 | 29 |
| 26 | 106 | 6 | 20 | 2.022594 | 2.022836 | 25 |
| 27 | 102 | 6 | 27 | 1.900544 | 1.900986 | 25 |
| 28 | 104 | 6 | 31 | 2.068198 | 2.069052 | 25 |
| 29 | 101 | 6 | 40 | 1.802180 | 1.802578 | 23 |
| 30 | 117 | 7 | 9 | 1.724281 | 1.724295 | 22 |
| 31 | 47 | 7 | 16 | 2.402268 | 2.404108 | 30 |
| 32 | 57 | 7 | 25 | 1.865518 | 1.865698 | 25 |
| 33 | 56 | 7 | 32 | 1.879828 | 1.880359 | 26 |
| 34 | 58 | 7 | 38 | 1.811974 | 1.812297 | 26 |
| 35 | 53 | 10 | 16 | 2.309618 | 2.311108 | 29 |
| 36 | 52 | 10 | 17 | 1.909368 | 1.910382 | 26 |
| 37 | 49 | 10 | 24 | 1.952546 | 1.952764 | 26 |
| 38 | 48 | 10 | 32 | 2.010510 | 2.011422 | 26 |
| 39 | 118 | 10 | 35 | 1.969647 | 1.970402 | 26 |
| 40 | 51 | 10 | 37 | 1.715124 | 1.715142 | 23 |
| 41 | 94 | 11 | 13 | 2.536393 | 2.537632 | 29 |
| 42 | 111 | 11 | 19 | 1.728256 | 1.728272 | 24 |
| 43 | 113 | 11 | 20 | 1.851944 | 1.852291 | 22 |
| 44 | 107 | 11 | 22 | 2.067734 | 2.067993 | 25 |
| 45 | 109 | 11 | 29 | 1.802665 | 1.803033 | 23 |
| 46 | 89 | 11 | 33 | 2.095183 | 2.096101 | 27 |
| 47 | 97 | 12 | 15 | 2.406146 | 2.407962 | 27 |
| 48 | 108 | 12 | 18 | 1.869074 | 1.869221 | 23 |
| 49 | 112 | 12 | 30 | 1.725953 | 1.725966 | 23 |
| 50 | 114 | 12 | 31 | 1.824290 | 1.824703 | 25 |
| 51 | 115 | 12 | 34 | 1.855657 | 1.856151 | 23 |
| 52 | 83 | 13 | 36 | 1.759669 | 1.759716 | 24 |
| 53 | 43 | 14 | 17 | 3.035224 | 3.050633 | 33 |
| 54 | 63 | 14 | 23 | 3.101548 | 3.150981 | 35 |
| 55 | 81 | 14 | 28 | 3.102004 | 3.151218 | 35 |
| 56 | 71 | 14 | 36 | 1.636187 | 1.636199 | 22 |
| 57 | 85 | 15 | 36 | 1.758378 | 1.758422 | 24 |
| 58 | 74 | 16 | 36 | 1.760400 | 1.760461 | 25 |
| 59 | 44 | 17 | 42 | 0.979727 | 0.979965 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 142928.93 |
| System | 609.59 |
| Elapsed | 144494.12 |
Report data
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