GENERAL INFO
| Title: | /PMoW P01Mo01W08O34-3H-iso-600 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115080 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3MoO34PW8 |
| 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: | -6 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.93 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.04 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.82 |
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 | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -327.1436 | eV |
| Kinetic Energy | 353.7115 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.3560 | eV |
| XC Energy | -354.0241 | eV |
| Solvation | -44.7188 | eV |
| Total Bonding Energy | -402.5310 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000056587 |
| Orthogonalized Fragments: | 0.00045953413670 |
| SCF: | 0.00030957535051 |
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 |
|---|---|---|---|
| -18.50254907 | 0.90890401 | -2.87992895 | 18.74738433 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 63.62666663 | 17.71694223 | 0.20918476 | -21.45437752 | 3.54416801 | -42.17228911 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.024524 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.860 | 40.819 | 192.623 | 282.302 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 123.873 | 125.650 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 184.749 | 190.711 | |
| G (kJ.mol-1 // kcal.mol-1) | -38662.3 // -9240.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.596556 | -3.055785 | -1.869826 |
| W | -0.485471 | 3.103261 | 1.726904 |
| W | 2.981585 | -0.647168 | 1.902625 |
| W | 2.478242 | 2.570719 | 0.012029 |
| W | -0.099988 | -0.109352 | 3.594081 |
| W | 0.424162 | -3.071412 | 1.854175 |
| W | 2.995757 | -0.562057 | -1.906976 |
| W | -0.481438 | 3.112191 | -1.719955 |
| O | -0.134434 | 0.104134 | -5.334661 |
| O | 3.871041 | 3.619523 | 0.012597 |
| O | -0.071970 | 0.125490 | 5.334171 |
| O | 0.498378 | -0.659925 | -1.260702 |
| O | -1.698505 | -0.004976 | -0.008689 |
| O | 0.283954 | 1.541729 | 0.003356 |
| O | 0.468005 | -0.664835 | 1.281694 |
| O | -1.288574 | -3.087037 | 1.336225 |
| O | 0.077198 | 1.747789 | -2.971147 |
| O | -1.817839 | -0.204956 | 3.219217 |
| O | 2.935224 | 1.323305 | -1.354226 |
| O | -2.151388 | 2.165235 | -1.557871 |
| O | 3.241069 | -0.894434 | -0.017048 |
| O | -2.164542 | 2.180294 | 1.543095 |
| O | 0.986566 | -3.331018 | -0.003360 |
| O | 0.069775 | 1.745712 | 2.954437 |
| O | -1.261802 | -3.083079 | -1.330618 |
| O | 2.929372 | 1.293143 | 1.298265 |
| O | -1.826280 | -0.218244 | -3.178851 |
| O | 2.004274 | -0.142810 | -3.415951 |
| O | -0.936412 | 4.405510 | -2.792545 |
| O | 1.370688 | 3.498525 | -1.348858 |
| O | 0.172056 | -2.053478 | 3.483737 |
| O | 2.432659 | -2.405207 | -2.064690 |
| O | -0.857269 | 3.952050 | -0.003774 |
| O | 2.410231 | -2.410072 | 2.054613 |
| O | 0.678570 | -4.670557 | 2.525458 |
| O | 2.016878 | -0.092036 | 3.390012 |
| O | 0.139323 | -2.084009 | -3.444073 |
| O | 1.369648 | 3.508927 | 1.341849 |
| O | 0.799948 | -4.657415 | -2.532563 |
| O | 4.626147 | -0.666606 | -2.522310 |
| O | -0.939442 | 4.403048 | 2.791552 |
| O | 4.621290 | -0.727212 | 2.504585 |
| Mo | -0.132676 | -0.089622 | -3.598239 |
| P | -0.170415 | 0.003655 | 0.001017 |
| H | -2.106279 | 1.285212 | 1.084615 |
| H | -2.094357 | 1.278824 | -1.079169 |
| H | -1.389816 | -3.021074 | -0.330008 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 47 |
| 3,-1 | 66 |
| 3,+1 | 32 |
| 3,+3 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.596556 | -3.055785 | -1.869826 | 0.4361415E+07 |
| 2 | -0.485471 | 3.103261 | 1.726904 | 0.4361415E+07 |
| 3 | 2.981585 | -0.647168 | 1.902625 | 0.4361415E+07 |
| 4 | 2.478242 | 2.570719 | 0.012029 | 0.4361415E+07 |
| 5 | -0.099988 | -0.109352 | 3.594081 | 0.4361415E+07 |
| 6 | 0.424162 | -3.071412 | 1.854175 | 0.4361415E+07 |
| 7 | 2.995757 | -0.562057 | -1.906976 | 0.4361415E+07 |
| 8 | -0.481438 | 3.112191 | -1.719955 | 0.4361415E+07 |
| 9 | -0.134434 | 0.104134 | -5.334661 | 0.3193726E+03 |
| 10 | 3.871041 | 3.619523 | 0.012597 | 0.3192898E+03 |
| 11 | -0.071970 | 0.125490 | 5.334171 | 0.3192364E+03 |
| 12 | 0.498378 | -0.659925 | -1.260702 | 0.3187990E+03 |
| 13 | -1.698505 | -0.004976 | -0.008689 | 0.3189271E+03 |
| 14 | 0.283954 | 1.541729 | 0.003356 | 0.3187651E+03 |
| 15 | 0.468005 | -0.664835 | 1.281694 | 0.3187945E+03 |
| 16 | -1.288574 | -3.087037 | 1.336225 | 0.3191800E+03 |
| 17 | 0.077198 | 1.747789 | -2.971147 | 0.3189020E+03 |
| 18 | -1.817839 | -0.204956 | 3.219217 | 0.3192744E+03 |
| 19 | 2.935224 | 1.323305 | -1.354226 | 0.3188663E+03 |
| 20 | -2.151388 | 2.165235 | -1.557871 | 0.3187379E+03 |
| 21 | 3.241069 | -0.894434 | -0.017048 | 0.3188615E+03 |
| 22 | -2.164542 | 2.180294 | 1.543095 | 0.3187345E+03 |
| 23 | 0.986566 | -3.331018 | -0.003360 | 0.3188539E+03 |
| 24 | 0.069775 | 1.745712 | 2.954437 | 0.3188393E+03 |
| 25 | -1.261802 | -3.083079 | -1.330618 | 0.3187201E+03 |
| 26 | 2.929372 | 1.293143 | 1.298265 | 0.3189031E+03 |
| 27 | -1.826280 | -0.218244 | -3.178851 | 0.3194293E+03 |
| 28 | 2.004274 | -0.142810 | -3.415951 | 0.3190353E+03 |
| 29 | -0.936412 | 4.405510 | -2.792545 | 0.3192988E+03 |
| 30 | 1.370688 | 3.498525 | -1.348858 | 0.3189422E+03 |
| 31 | 0.172056 | -2.053478 | 3.483737 | 0.3188905E+03 |
| 32 | 2.432659 | -2.405207 | -2.064690 | 0.3189252E+03 |
| 33 | -0.857269 | 3.952050 | -0.003774 | 0.3189398E+03 |
| 34 | 2.410231 | -2.410072 | 2.054613 | 0.3189755E+03 |
| 35 | 0.678570 | -4.670557 | 2.525458 | 0.3192461E+03 |
| 36 | 2.016878 | -0.092036 | 3.390012 | 0.3189887E+03 |
| 37 | 0.139323 | -2.084009 | -3.444073 | 0.3189782E+03 |
| 38 | 1.369648 | 3.508927 | 1.341849 | 0.3189361E+03 |
| 39 | 0.799948 | -4.657415 | -2.532563 | 0.3192772E+03 |
| 40 | 4.626147 | -0.666606 | -2.522310 | 0.3192742E+03 |
| 41 | -0.939442 | 4.403048 | 2.791552 | 0.3192997E+03 |
| 42 | 4.621290 | -0.727212 | 2.504585 | 0.3192596E+03 |
| 43 | -0.132676 | -0.089622 | -3.598239 | 0.1240648E+06 |
| 44 | -0.170415 | 0.003655 | 0.001017 | 0.2439613E+04 |
| 45 | -2.106279 | 1.285212 | 1.084615 | 0.4280228E+00 |
| 46 | -2.094357 | 1.278824 | -1.079169 | 0.4263329E+00 |
| 47 | -1.389816 | -3.021074 | -0.330008 | 0.4288998E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.935807 | 0.926756 | -2.323137 | 0.1049387E-01 | 0.4261266E-01 | 0.3264796E-02 | 0.8133935E+00 | 0.2492794E+00 | 0.8546314E-02 | -0.6439461E-02 | 0.2106853E-02 |
| 53 | -1.938011 | 0.940456 | 2.330917 | 0.9977834E-02 | 0.4014630E-01 | 0.2858183E-02 | 0.7937700E+00 | 0.2388719E+00 | 0.8018840E-02 | -0.6001103E-02 | 0.2017737E-02 |
| 55 | -1.931595 | 0.871727 | -0.722903 | 0.4553597E-01 | 0.1199124E+00 | 0.8208451E-01 | 0.3336874E+01 | 0.4441542E-02 | 0.3665761E-01 | -0.4333710E-01 | -0.6679495E-02 |
| 56 | -1.937509 | 0.875005 | 0.717289 | 0.4327453E-01 | 0.1165590E+00 | 0.7343458E-01 | 0.3153464E+01 | 0.3342775E-02 | 0.3474170E-01 | -0.4034364E-01 | -0.5601944E-02 |
| 58 | -1.696755 | 0.072016 | -1.636949 | 0.6595091E-02 | 0.2516709E-01 | 0.8981059E-03 | 0.6350600E+00 | 0.2239774E+01 | 0.4860458E-02 | -0.3429142E-02 | 0.1431316E-02 |
| 63 | -1.035758 | -0.160829 | -3.369880 | 0.2200233E+00 | 0.8455367E+00 | 0.2665016E+01 | 0.6535242E+01 | 0.2405117E-01 | 0.3711639E+00 | -0.5309437E+00 | -0.1597797E+00 |
| 64 | 0.982873 | -0.120606 | -3.483033 | 0.8203646E-01 | 0.3338560E+00 | 0.3239136E+00 | 0.3196923E+01 | 0.3322016E-02 | 0.1001140E+00 | -0.1167640E+00 | -0.1665000E-01 |
| 65 | -1.026162 | -0.162150 | 3.388348 | 0.2289593E+00 | 0.8873196E+00 | 0.2927321E+01 | 0.6654725E+01 | 0.1801490E-01 | 0.3939228E+00 | -0.5660157E+00 | -0.1720929E+00 |
| 68 | 0.018174 | -1.132210 | -3.496600 | 0.1118610E+00 | 0.4284229E+00 | 0.6131392E+00 | 0.4177071E+01 | 0.2243422E-01 | 0.1459685E+00 | -0.1848313E+00 | -0.3886278E-01 |
| 69 | -0.791708 | 0.001771 | -0.002983 | 0.2169834E+00 | 0.8627249E+00 | 0.2870647E+01 | 0.6258235E+01 | 0.8408121E-02 | 0.3687514E+00 | -0.5218216E+00 | -0.1530702E+00 |
| 71 | -0.495823 | -3.075967 | 1.569459 | 0.2132313E+00 | 0.8185521E+00 | 0.2497945E+01 | 0.6406958E+01 | 0.2031272E-01 | 0.3549432E+00 | -0.5052484E+00 | -0.1503052E+00 |
| 72 | -0.382210 | -3.062931 | -1.560302 | 0.1485777E+00 | 0.5592946E+00 | 0.1140936E+01 | 0.5135256E+01 | 0.1106013E+00 | 0.2128875E+00 | -0.2859513E+00 | -0.7306382E-01 |
| 75 | 0.436746 | -1.833600 | 1.536972 | 0.3915083E-01 | 0.1506209E+00 | 0.5430372E-01 | 0.2065203E+01 | 0.1266172E-01 | 0.3806444E-01 | -0.3847364E-01 | -0.4092037E-03 |
| 76 | -0.192583 | 2.373015 | -2.374644 | 0.1427586E+00 | 0.5913321E+00 | 0.1127584E+01 | 0.4544145E+01 | 0.1541953E-01 | 0.2105178E+00 | -0.2732026E+00 | -0.6268478E-01 |
| 77 | -0.102030 | 2.282732 | -0.841624 | 0.4203166E-01 | 0.1604274E+00 | 0.6251967E-01 | 0.2182541E+01 | 0.1863387E-01 | 0.4132703E-01 | -0.4254722E-01 | -0.1220188E-02 |
| 78 | -0.104128 | 2.278712 | 0.847857 | 0.4250306E-01 | 0.1619965E+00 | 0.6417458E-01 | 0.2201953E+01 | 0.1666561E-01 | 0.4186227E-01 | -0.4322542E-01 | -0.1363153E-02 |
| 80 | -0.198231 | 2.366967 | 2.370324 | 0.1502717E+00 | 0.6274804E+00 | 0.1269952E+01 | 0.4664533E+01 | 0.1631898E-01 | 0.2265343E+00 | -0.2961986E+00 | -0.6966425E-01 |
| 84 | 0.717476 | -3.196053 | 0.865474 | 0.1342683E+00 | 0.5526080E+00 | 0.9896109E+00 | 0.4390209E+01 | 0.1389447E-01 | 0.1931873E+00 | -0.2482227E+00 | -0.5503535E-01 |
| 85 | 0.561279 | -3.935252 | 2.217133 | 0.2341692E+00 | 0.8565114E+00 | 0.2942811E+01 | 0.7157524E+01 | 0.1182778E-01 | 0.3981895E+00 | -0.5822510E+00 | -0.1840616E+00 |
| 86 | 0.790035 | -3.189199 | -0.871354 | 0.1451528E+00 | 0.6068488E+00 | 0.1181910E+01 | 0.4552412E+01 | 0.1448869E-01 | 0.2162509E+00 | -0.2807895E+00 | -0.6453867E-01 |
| 88 | 1.464322 | -2.705673 | 1.953170 | 0.9560813E-01 | 0.3852047E+00 | 0.4509437E+00 | 0.3576128E+01 | 0.3164235E-02 | 0.1215983E+00 | -0.1468955E+00 | -0.2529716E-01 |
| 89 | 0.351458 | -2.520503 | -2.696933 | 0.1562287E+00 | 0.6288868E+00 | 0.1337099E+01 | 0.4965642E+01 | 0.6012616E-01 | 0.2349322E+00 | -0.3126428E+00 | -0.7771055E-01 |
| 90 | 0.533953 | -1.823504 | -1.533850 | 0.3910018E-01 | 0.1509594E+00 | 0.5402268E-01 | 0.2056133E+01 | 0.2088174E-01 | 0.3809291E-01 | -0.3844599E-01 | -0.3530725E-03 |
| 97 | 1.712450 | -0.600976 | -1.559690 | 0.3099389E-01 | 0.1150154E+00 | 0.2898862E-01 | 0.1832247E+01 | 0.7224021E-01 | 0.2794993E-01 | -0.2714601E-01 | 0.8039249E-03 |
| 98 | 1.689959 | -0.645951 | 1.570192 | 0.3045539E-01 | 0.1136594E+00 | 0.2783605E-01 | 0.1800728E+01 | 0.5960207E-01 | 0.2747113E-01 | -0.2652742E-01 | 0.9437144E-03 |
| 102 | 1.354021 | 2.014943 | 0.006800 | 0.4409358E-01 | 0.1726846E+00 | 0.7332865E-01 | 0.2196098E+01 | 0.1555002E-01 | 0.4458212E-01 | -0.4599308E-01 | -0.1410960E-02 |
| 103 | 2.953610 | 0.433400 | -1.600225 | 0.1311448E+00 | 0.5464502E+00 | 0.9493979E+00 | 0.4268883E+01 | 0.1347304E-01 | 0.1882722E+00 | -0.2399318E+00 | -0.5165964E-01 |
| 105 | 2.943703 | 0.373459 | 1.572576 | 0.1106683E+00 | 0.4628444E+00 | 0.6564844E+00 | 0.3797960E+01 | 0.1720874E-01 | 0.1503851E+00 | -0.1850591E+00 | -0.3467399E-01 |
| 108 | -2.104950 | 1.476116 | -1.185189 | 0.3055651E+00 | -0.1533978E+01 | 0.5189532E+01 | -0.6227307E+01 | 0.5739870E-03 | 0.1423600E+00 | -0.6682145E+00 | -0.5258545E+00 |
| 109 | -2.117110 | 1.484519 | 1.186260 | 0.3070903E+00 | -0.1546663E+01 | 0.5247428E+01 | -0.6227698E+01 | 0.7242381E-03 | 0.1435624E+00 | -0.6737906E+00 | -0.5302282E+00 |
| 110 | -1.337101 | -3.047115 | 0.217531 | 0.4866055E-01 | 0.1279653E+00 | 0.9824318E-01 | 0.3492603E+01 | 0.9931252E-02 | 0.3994972E-01 | -0.4790811E-01 | -0.7958391E-02 |
| 114 | 1.876450 | 3.048886 | -0.703867 | 0.1286028E+00 | 0.5124574E+00 | 0.8645332E+00 | 0.4405947E+01 | 0.3124168E-01 | 0.1794871E+00 | -0.2308598E+00 | -0.5137271E-01 |
| 115 | 1.875092 | 3.055856 | 0.711168 | 0.1336370E+00 | 0.5313473E+00 | 0.9395923E+00 | 0.4530151E+01 | 0.3781704E-01 | 0.1888530E+00 | -0.2448692E+00 | -0.5601621E-01 |
| 116 | 3.230366 | 3.138081 | 0.012391 | 0.2398873E+00 | 0.8799474E+00 | 0.3105821E+01 | 0.7252735E+01 | 0.2405344E-02 | 0.4125757E+00 | -0.6051645E+00 | -0.1925888E+00 |
| 121 | -1.354146 | 2.587991 | -1.616184 | 0.1510587E+00 | 0.5766140E+00 | 0.1196013E+01 | 0.5120405E+01 | 0.9531475E-01 | 0.2191231E+00 | -0.2940926E+00 | -0.7496955E-01 |
| 122 | -0.727349 | 3.811431 | -2.299193 | 0.2414151E+00 | 0.8862615E+00 | 0.3148192E+01 | 0.7277665E+01 | 0.4204476E-02 | 0.4164567E+00 | -0.6113480E+00 | -0.1948913E+00 |
| 123 | -0.730859 | 3.806030 | 2.301818 | 0.2416107E+00 | 0.8876552E+00 | 0.3155157E+01 | 0.7276052E+01 | 0.5067060E-02 | 0.4170519E+00 | -0.6121901E+00 | -0.1951381E+00 |
| 124 | -0.675647 | 3.536426 | 0.799768 | 0.1359855E+00 | 0.5359425E+00 | 0.9670593E+00 | 0.4623624E+01 | 0.3209416E-01 | 0.1925736E+00 | -0.2511616E+00 | -0.5858799E-01 |
| 125 | 0.050072 | -1.137136 | 3.516084 | 0.1344981E+00 | 0.5231163E+00 | 0.9410610E+00 | 0.4650950E+01 | 0.2873681E-01 | 0.1885605E+00 | -0.2463420E+00 | -0.5778146E-01 |
| 126 | 0.291984 | -2.513061 | 2.708750 | 0.1440049E+00 | 0.5694048E+00 | 0.1104728E+01 | 0.4788003E+01 | 0.4353434E-01 | 0.2084971E+00 | -0.2746431E+00 | -0.6614592E-01 |
| 127 | 0.706377 | -3.921310 | -2.228263 | 0.2389484E+00 | 0.8696775E+00 | 0.3061028E+01 | 0.7290574E+01 | 0.2533723E-02 | 0.4091316E+00 | -0.6008438E+00 | -0.1917122E+00 |
| 130 | -1.363285 | 2.591737 | 1.611858 | 0.1517511E+00 | 0.5778090E+00 | 0.1206219E+01 | 0.5148911E+01 | 0.9762502E-01 | 0.2202635E+00 | -0.2960747E+00 | -0.7581120E-01 |
| 131 | 0.016690 | 0.621485 | 0.002545 | 0.1833984E+00 | 0.5396071E+00 | 0.1548311E+01 | 0.7560107E+01 | 0.3655496E-02 | 0.2599132E+00 | -0.3849246E+00 | -0.1250114E+00 |
| 132 | 0.176935 | -0.364263 | -2.387695 | 0.3639684E-01 | 0.1431646E+00 | 0.4869257E-01 | 0.1924052E+01 | 0.1307575E-01 | 0.3533812E-01 | -0.3488507E-01 | 0.4530437E-03 |
| 133 | 0.100458 | -0.266015 | -0.507608 | 0.1952466E+00 | 0.6425915E+00 | 0.1974262E+01 | 0.7046672E+01 | 0.9390655E-02 | 0.2957707E+00 | -0.4308936E+00 | -0.1351229E+00 |
| 134 | 0.087058 | -0.266459 | 0.518164 | 0.1932035E+00 | 0.6244790E+00 | 0.1900039E+01 | 0.7125031E+01 | 0.1044225E-01 | 0.2894729E+00 | -0.4228260E+00 | -0.1333531E+00 |
| 135 | 0.177413 | -0.375761 | 2.390852 | 0.4201552E-01 | 0.1614643E+00 | 0.6456210E-01 | 0.2167135E+01 | 0.9431750E-02 | 0.4149052E-01 | -0.4261495E-01 | -0.1124434E-02 |
| 136 | -0.133323 | 0.013068 | -4.525755 | 0.2217298E+00 | 0.8053528E+00 | 0.2601246E+01 | 0.6950249E+01 | 0.1583318E-01 | 0.3674506E+00 | -0.5335629E+00 | -0.1661124E+00 |
| 137 | 1.011937 | -0.103589 | 3.467828 | 0.9032458E-01 | 0.3663182E+00 | 0.3996718E+00 | 0.3420566E+01 | 0.2924079E-02 | 0.1132620E+00 | -0.1349445E+00 | -0.2168246E-01 |
| 138 | 2.450242 | -0.337663 | -2.704546 | 0.1798898E+00 | 0.7075057E+00 | 0.1774273E+01 | 0.5583340E+01 | 0.4696713E-01 | 0.2825111E+00 | -0.3881459E+00 | -0.1056347E+00 |
| 139 | 3.112547 | -0.729884 | -0.897868 | 0.1418838E+00 | 0.6038519E+00 | 0.1142624E+01 | 0.4404576E+01 | 0.7526072E-02 | 0.2114633E+00 | -0.2719636E+00 | -0.6050033E-01 |
| 140 | 3.106282 | -0.768606 | 0.879656 | 0.1355369E+00 | 0.5710152E+00 | 0.1027610E+01 | 0.4315798E+01 | 0.1368409E-01 | 0.1978520E+00 | -0.2529502E+00 | -0.5509817E-01 |
| 141 | 2.451105 | -0.348268 | 2.688367 | 0.1778399E+00 | 0.6936940E+00 | 0.1721479E+01 | 0.5586769E+01 | 0.3997817E-01 | 0.2770952E+00 | -0.3807669E+00 | -0.1036717E+00 |
| 142 | 3.867656 | -0.690748 | 2.228545 | 0.2369943E+00 | 0.8527444E+00 | 0.2980639E+01 | 0.7334280E+01 | 0.4203795E-02 | 0.4027185E+00 | -0.5922509E+00 | -0.1895324E+00 |
| 143 | -0.026455 | 0.872795 | -3.252970 | 0.1278790E+00 | 0.5235351E+00 | 0.8724913E+00 | 0.4272344E+01 | 0.6236463E-02 | 0.1804526E+00 | -0.2300214E+00 | -0.4956882E-01 |
| 145 | 2.710084 | 1.875607 | 0.690850 | 0.1685757E+00 | 0.7059413E+00 | 0.1632973E+01 | 0.5021533E+01 | 0.2948631E-01 | 0.2653614E+00 | -0.3542375E+00 | -0.8887606E-01 |
| 146 | 2.712376 | 1.894254 | -0.708234 | 0.1531204E+00 | 0.6397465E+00 | 0.1328967E+01 | 0.4720560E+01 | 0.1742600E-01 | 0.2324562E+00 | -0.3049757E+00 | -0.7251953E-01 |
| 147 | 0.503820 | 3.301630 | -1.510578 | 0.1484192E+00 | 0.5850555E+00 | 0.1172231E+01 | 0.4900416E+01 | 0.3324518E-01 | 0.2169682E+00 | -0.2876726E+00 | -0.7070435E-01 |
| 148 | 0.500510 | 3.302942 | 1.509967 | 0.1447510E+00 | 0.5716677E+00 | 0.1112035E+01 | 0.4810300E+01 | 0.3190645E-01 | 0.2098568E+00 | -0.2767967E+00 | -0.6693990E-01 |
| 150 | -0.674585 | 3.541461 | -0.799551 | 0.1415119E+00 | 0.5571757E+00 | 0.1055337E+01 | 0.4752722E+01 | 0.3502646E-01 | 0.2032002E+00 | -0.2671064E+00 | -0.6390623E-01 |
| 151 | -0.084827 | 0.016974 | 4.533903 | 0.2321536E+00 | 0.8538873E+00 | 0.2902327E+01 | 0.7076823E+01 | 0.1783515E-01 | 0.3940982E+00 | -0.5747247E+00 | -0.1806264E+00 |
| 152 | -0.012380 | 0.869013 | 3.241852 | 0.1296965E+00 | 0.5368558E+00 | 0.9232148E+00 | 0.4265494E+01 | 0.3165660E-02 | 0.1848907E+00 | -0.2355676E+00 | -0.5067681E-01 |
| 153 | 1.565109 | -2.692680 | -1.966130 | 0.1366468E+00 | 0.5527371E+00 | 0.1001605E+01 | 0.4519534E+01 | 0.3130720E-01 | 0.1962109E+00 | -0.2542376E+00 | -0.5802666E-01 |
| 154 | 2.679952 | -1.536559 | -1.982598 | 0.1455747E+00 | 0.5765425E+00 | 0.1134294E+01 | 0.4814951E+01 | 0.2825129E-01 | 0.2117581E+00 | -0.2793805E+00 | -0.6762244E-01 |
| 155 | 3.876988 | -0.618818 | -2.240129 | 0.2386963E+00 | 0.8591921E+00 | 0.3028976E+01 | 0.7366576E+01 | 0.8740967E-02 | 0.4069197E+00 | -0.5990414E+00 | -0.1921217E+00 |
| 156 | 2.661243 | -1.585425 | 1.977315 | 0.1765009E+00 | 0.6905505E+00 | 0.1700715E+01 | 0.5541950E+01 | 0.4580732E-01 | 0.2745499E+00 | -0.3764623E+00 | -0.1019123E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | -1.244385 | -1.743526 | 0.049051 | 0.4097186E-02 | 0.1575794E-01 | 0.2040527E-03 | 0.4587646E+00 | -0.1335858E+01 | 0.2927539E-02 | -0.1915593E-02 | 0.1011945E-02 |
| 50 | -1.738546 | 0.190089 | -1.654706 | 0.6583948E-02 | 0.2505129E-01 | 0.7759058E-03 | 0.6362001E+00 | -0.4017689E+01 | 0.4839283E-02 | -0.3415744E-02 | 0.1423540E-02 |
| 51 | -1.067120 | 1.418727 | -0.699701 | 0.1275022E-01 | 0.5449427E-01 | 0.2586449E-02 | 0.8799513E+00 | -0.1558998E+01 | 0.1108039E-01 | -0.8537215E-02 | 0.2543177E-02 |
| 52 | -1.077758 | 1.415890 | 0.696627 | 0.1260177E-01 | 0.5368245E-01 | 0.2491307E-02 | 0.8759925E+00 | -0.1548449E+01 | 0.1090647E-01 | -0.8392323E-02 | 0.2514145E-02 |
| 54 | -1.790945 | 2.416246 | -0.006215 | 0.7382857E-02 | 0.3208105E-01 | 0.8831534E-03 | 0.6012734E+00 | -0.1503506E+01 | 0.6150570E-02 | -0.4280878E-02 | 0.1869692E-02 |
| 57 | -1.425844 | 1.140965 | -2.485490 | 0.8611540E-02 | 0.3924839E-01 | 0.1230041E-02 | 0.6352228E+00 | -0.1440321E+01 | 0.7580209E-02 | -0.5348321E-02 | 0.2231888E-02 |
| 59 | -1.257579 | -0.088632 | -1.645532 | 0.6178251E-02 | 0.2487638E-01 | 0.6010209E-03 | 0.5762379E+00 | -0.1775862E+01 | 0.4743344E-02 | -0.3267592E-02 | 0.1475752E-02 |
| 60 | -1.449729 | 1.146119 | 2.477129 | 0.8413932E-02 | 0.3824727E-01 | 0.1186855E-02 | 0.6271109E+00 | -0.1456243E+01 | 0.7373932E-02 | -0.5186046E-02 | 0.2187886E-02 |
| 61 | -1.332303 | -0.057231 | 1.644535 | 0.5952245E-02 | 0.2353700E-01 | 0.5706012E-03 | 0.5723521E+00 | -0.1996537E+01 | 0.4484145E-02 | -0.3084038E-02 | 0.1400106E-02 |
| 62 | 1.160121 | -0.371296 | 2.353767 | 0.2264806E-01 | 0.8910967E-01 | 0.1116180E-01 | 0.1401974E+01 | -0.5603960E+01 | 0.2005700E-01 | -0.1783659E-01 | 0.2220413E-02 |
| 66 | 1.022063 | -0.357241 | -2.446007 | 0.2141223E-01 | 0.8192074E-01 | 0.8508051E-02 | 0.1388851E+01 | -0.2924676E+01 | 0.1839411E-01 | -0.1630804E-01 | 0.2086074E-02 |
| 67 | 0.122229 | 0.944616 | -1.577991 | 0.8459830E-02 | 0.3481074E-01 | 0.9418371E-03 | 0.6952952E+00 | -0.1414634E+01 | 0.6810280E-02 | -0.4917874E-02 | 0.1892406E-02 |
| 70 | -0.460308 | -3.133337 | 0.027268 | 0.1500470E-01 | 0.7071057E-01 | 0.3894918E-02 | 0.8895584E+00 | -0.1420344E+01 | 0.1440598E-01 | -0.1113431E-01 | 0.3271665E-02 |
| 73 | 0.114024 | 0.941587 | 1.570293 | 0.8733093E-02 | 0.3641303E-01 | 0.1021552E-02 | 0.7008685E+00 | -0.1405995E+01 | 0.7132202E-02 | -0.5161148E-02 | 0.1971055E-02 |
| 79 | 0.607445 | 3.437668 | -0.001125 | 0.1283666E-01 | 0.6102429E-01 | 0.2209223E-02 | 0.7946892E+00 | -0.1157373E+01 | 0.1219136E-01 | -0.9126637E-02 | 0.3064718E-02 |
| 81 | 1.499631 | 1.351842 | -2.204927 | 0.4943965E-02 | 0.2025424E-01 | 0.4743110E-03 | 0.4881533E+00 | -0.3081622E+01 | 0.3787672E-02 | -0.2511785E-02 | 0.1275888E-02 |
| 82 | -0.302930 | 2.705942 | 0.005756 | 0.2519168E-01 | 0.9584429E-01 | 0.1274808E-01 | 0.1556475E+01 | -0.4383980E+01 | 0.2218985E-01 | -0.2041863E-01 | 0.1771222E-02 |
| 83 | 1.484330 | 1.401983 | 2.131456 | 0.4802133E-02 | 0.1959151E-01 | 0.4524739E-03 | 0.4807680E+00 | -0.3636327E+01 | 0.3657709E-02 | -0.2417541E-02 | 0.1240169E-02 |
| 87 | 0.570494 | -1.760636 | 0.011718 | 0.8080924E-02 | 0.3380520E-01 | 0.8650113E-03 | 0.6633327E+00 | -0.1388799E+01 | 0.6568537E-02 | -0.4685774E-02 | 0.1882763E-02 |
| 91 | 1.423186 | -1.452312 | 2.846216 | 0.1216878E-01 | 0.5621761E-01 | 0.2007949E-02 | 0.7891376E+00 | -0.1222454E+01 | 0.1121808E-01 | -0.8381753E-02 | 0.2836325E-02 |
| 92 | 2.067516 | -2.072209 | 0.023454 | 0.4964123E-02 | 0.2039182E-01 | 0.5116776E-03 | 0.4881592E+00 | -0.5958750E+01 | 0.3813406E-02 | -0.2528856E-02 | 0.1284549E-02 |
| 93 | 1.626418 | -0.649947 | 0.028774 | 0.7484772E-02 | 0.3064912E-01 | 0.7418085E-03 | 0.6439114E+00 | -0.1433464E+01 | 0.5930492E-02 | -0.4198704E-02 | 0.1731789E-02 |
| 95 | 1.414077 | -1.455205 | -2.849037 | 0.1211279E-01 | 0.5631502E-01 | 0.2020384E-02 | 0.7817400E+00 | -0.1225247E+01 | 0.1122016E-01 | -0.8361560E-02 | 0.2858597E-02 |
| 99 | 1.473384 | 0.685380 | -0.879117 | 0.7227866E-02 | 0.2941147E-01 | 0.6446241E-03 | 0.6330624E+00 | -0.1374084E+01 | 0.5677716E-02 | -0.4002564E-02 | 0.1675152E-02 |
| 100 | 0.849396 | 2.483896 | -0.647855 | 0.2621156E-01 | 0.1051263E+00 | 0.1565720E-01 | 0.1516085E+01 | -0.5715012E+01 | 0.2416189E-01 | -0.2204221E-01 | 0.2119675E-02 |
| 101 | 0.832750 | 2.489578 | 0.660130 | 0.2627652E-01 | 0.1052975E+00 | 0.1573626E-01 | 0.1519876E+01 | -0.5793525E+01 | 0.2421789E-01 | -0.2211139E-01 | 0.2106497E-02 |
| 104 | 2.993648 | 0.573490 | -0.030705 | 0.1277168E-01 | 0.6353908E-01 | 0.2723604E-02 | 0.7568076E+00 | -0.1271141E+01 | 0.1259347E-01 | -0.9302162E-02 | 0.3291304E-02 |
| 106 | 1.464362 | 0.649959 | 0.879862 | 0.7245682E-02 | 0.2967105E-01 | 0.6689130E-03 | 0.6301042E+00 | -0.1393127E+01 | 0.5724168E-02 | -0.4030575E-02 | 0.1693593E-02 |
| 113 | 0.288552 | -1.362438 | 2.337126 | 0.2544559E-01 | 0.1026362E+00 | 0.1511711E-01 | 0.1477975E+01 | -0.7144080E+01 | 0.2342660E-01 | -0.2119415E-01 | 0.2232445E-02 |
| 117 | 1.523983 | -1.410014 | -1.650233 | 0.2172027E-01 | 0.8199606E-01 | 0.8993173E-02 | 0.1421004E+01 | -0.3732483E+01 | 0.1852087E-01 | -0.1654273E-01 | 0.1978140E-02 |
| 118 | 1.374203 | -1.561307 | 1.654796 | 0.2149095E-01 | 0.8227072E-01 | 0.9313227E-02 | 0.1391428E+01 | -0.4505633E+01 | 0.1848153E-01 | -0.1639537E-01 | 0.2086154E-02 |
| 149 | 0.252182 | -1.147889 | -2.444293 | 0.2368699E-01 | 0.9299084E-01 | 0.1120651E-01 | 0.1447736E+01 | -0.3149988E+01 | 0.2110790E-01 | -0.1896808E-01 | 0.2139813E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 74 | 1.178546 | 1.087113 | 1.689294 | 0.4077867E-02 | 0.1702532E-01 | 0.1307911E-03 | 0.4212819E+00 | -0.2453398E+00 | 0.3136406E-02 | -0.2016482E-02 | 0.1119924E-02 |
| 94 | 1.585633 | -1.624530 | 0.029352 | 0.4093537E-02 | 0.1700197E-01 | 0.1273360E-03 | 0.4245660E+00 | -0.2734706E+00 | 0.3134430E-02 | -0.2018369E-02 | 0.1116062E-02 |
| 96 | 1.167602 | 1.100833 | -1.685198 | 0.4088870E-02 | 0.1693637E-01 | 0.1269650E-03 | 0.4254008E+00 | -0.3078199E+00 | 0.3122926E-02 | -0.2011760E-02 | 0.1111166E-02 |
| 107 | -0.997453 | 0.666264 | 1.722194 | 0.4689678E-02 | 0.1897460E-01 | 0.1429802E-03 | 0.4771765E+00 | -0.5578868E+00 | 0.3539693E-02 | -0.2335736E-02 | 0.1203957E-02 |
| 111 | 1.797420 | 0.319619 | -0.002649 | 0.4354284E-02 | 0.1780746E-01 | 0.1243001E-03 | 0.4493028E+00 | -0.3922269E+00 | 0.3301282E-02 | -0.2150700E-02 | 0.1150582E-02 |
| 112 | -0.823968 | -1.791015 | 0.013664 | 0.4016515E-02 | 0.1611008E-01 | 0.1543100E-03 | 0.4341078E+00 | -0.8453442E+00 | 0.2976410E-02 | -0.1925300E-02 | 0.1051111E-02 |
| 119 | -1.455981 | 1.994920 | -0.002271 | 0.6700106E-02 | 0.2911893E-01 | 0.3959578E-03 | 0.5635172E+00 | -0.6034007E+00 | 0.5536865E-02 | -0.3793996E-02 | 0.1742869E-02 |
| 120 | -0.961349 | 0.669033 | -1.726226 | 0.4694606E-02 | 0.1900807E-01 | 0.1409861E-03 | 0.4771705E+00 | -0.5298780E+00 | 0.3545933E-02 | -0.2339847E-02 | 0.1206086E-02 |
| 128 | 1.248389 | -1.307198 | 2.546871 | 0.1155801E-01 | 0.5181997E-01 | 0.1021783E-02 | 0.7856964E+00 | -0.4660165E+00 | 0.1033311E-01 | -0.7711228E-02 | 0.2621882E-02 |
| 129 | 1.240502 | -1.289187 | -2.550854 | 0.1146436E-01 | 0.5133154E-01 | 0.1006119E-02 | 0.7824899E+00 | -0.4269933E+00 | 0.1022886E-01 | -0.7624829E-02 | 0.2604028E-02 |
| 144 | 0.551965 | 3.151836 | 0.000282 | 0.1252307E-01 | 0.5762525E-01 | 0.1311088E-02 | 0.8075793E+00 | -0.6864395E+00 | 0.1154325E-01 | -0.8680184E-02 | 0.2863064E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 90 | 1 | 13 | 2.474028 | 2.475111 | 29 |
| 2 | 86 | 1 | 24 | 1.926540 | 1.927123 | 25 |
| 3 | 72 | 1 | 26 | 1.935196 | 1.936159 | 27 |
| 4 | 153 | 1 | 33 | 1.957677 | 1.958215 | 23 |
| 5 | 89 | 1 | 39 | 1.905693 | 1.906320 | 24 |
| 6 | 127 | 1 | 41 | 1.745225 | 1.745230 | 21 |
| 7 | 136 | 2 | 5 | 1.747199 | 1.747238 | 23 |
| 8 | 78 | 3 | 15 | 2.449697 | 2.450813 | 27 |
| 9 | 130 | 3 | 23 | 1.924820 | 1.926123 | 26 |
| 10 | 80 | 3 | 25 | 1.912610 | 1.913092 | 23 |
| 11 | 124 | 3 | 34 | 1.963141 | 1.963692 | 23 |
| 12 | 148 | 3 | 40 | 1.937601 | 1.938136 | 23 |
| 13 | 123 | 3 | 43 | 1.740405 | 1.740408 | 20 |
| 14 | 98 | 4 | 16 | 2.589199 | 2.590229 | 29 |
| 15 | 140 | 4 | 22 | 1.952849 | 1.953257 | 23 |
| 16 | 105 | 4 | 27 | 2.032925 | 2.033282 | 25 |
| 17 | 156 | 4 | 35 | 1.859402 | 1.859771 | 22 |
| 18 | 141 | 4 | 38 | 1.857727 | 1.858145 | 22 |
| 19 | 142 | 4 | 44 | 1.748541 | 1.748552 | 21 |
| 20 | 132 | 5 | 13 | 2.487480 | 2.488674 | 29 |
| 21 | 143 | 5 | 18 | 1.952785 | 1.953236 | 23 |
| 22 | 63 | 5 | 28 | 1.749493 | 1.749608 | 22 |
| 23 | 64 | 5 | 29 | 2.145369 | 2.146131 | 25 |
| 24 | 68 | 5 | 39 | 2.018745 | 2.019361 | 23 |
| 25 | 116 | 6 | 8 | 1.743525 | 1.743531 | 21 |
| 26 | 102 | 6 | 15 | 2.423592 | 2.424796 | 29 |
| 27 | 146 | 6 | 20 | 1.905656 | 1.906055 | 23 |
| 28 | 145 | 6 | 27 | 1.868187 | 1.868620 | 22 |
| 29 | 114 | 6 | 31 | 1.984820 | 1.985397 | 24 |
| 30 | 115 | 6 | 40 | 1.969171 | 1.969746 | 25 |
| 31 | 151 | 7 | 9 | 1.756089 | 1.756116 | 23 |
| 32 | 135 | 7 | 16 | 2.445059 | 2.446251 | 27 |
| 33 | 65 | 7 | 19 | 1.760874 | 1.760924 | 22 |
| 34 | 152 | 7 | 25 | 1.969575 | 1.969873 | 23 |
| 35 | 125 | 7 | 32 | 1.966166 | 1.966722 | 23 |
| 36 | 137 | 7 | 38 | 2.126749 | 2.127336 | 27 |
| 37 | 75 | 10 | 16 | 2.474119 | 2.475146 | 29 |
| 38 | 71 | 10 | 17 | 1.789409 | 1.789509 | 22 |
| 39 | 84 | 10 | 24 | 1.958093 | 1.958401 | 23 |
| 40 | 126 | 10 | 32 | 1.937839 | 1.938412 | 23 |
| 41 | 88 | 10 | 35 | 2.102859 | 2.103391 | 25 |
| 42 | 85 | 10 | 37 | 1.752886 | 1.752910 | 22 |
| 43 | 97 | 11 | 13 | 2.581502 | 2.582573 | 29 |
| 44 | 103 | 11 | 20 | 1.965652 | 1.966089 | 25 |
| 45 | 139 | 11 | 22 | 1.934549 | 1.934958 | 23 |
| 46 | 138 | 11 | 29 | 1.853595 | 1.854016 | 22 |
| 47 | 154 | 11 | 33 | 1.933690 | 1.934159 | 23 |
| 48 | 155 | 11 | 42 | 1.745777 | 1.745786 | 21 |
| 49 | 77 | 12 | 15 | 2.453972 | 2.455124 | 27 |
| 50 | 76 | 12 | 18 | 1.933688 | 1.934245 | 25 |
| 51 | 121 | 12 | 21 | 1.926585 | 1.927847 | 23 |
| 52 | 122 | 12 | 30 | 1.740725 | 1.740727 | 20 |
| 53 | 147 | 12 | 31 | 1.928040 | 1.928569 | 23 |
| 54 | 150 | 12 | 34 | 1.947278 | 1.947799 | 23 |
| 55 | 133 | 13 | 36 | 1.574661 | 1.574673 | 19 |
| 56 | 58 | 14 | 28 | 3.179896 | 3.211819 | 35 |
| 57 | 69 | 14 | 36 | 1.528145 | 1.528224 | 21 |
| 58 | 56 | 14 | 45 | 1.739591 | 1.746371 | 26 |
| 59 | 55 | 14 | 46 | 1.717780 | 1.723695 | 25 |
| 60 | 131 | 15 | 36 | 1.603786 | 1.603819 | 23 |
| 61 | 134 | 16 | 36 | 1.579428 | 1.579429 | 19 |
| 62 | 110 | 17 | 47 | 1.670609 | 1.673346 | 23 |
| 63 | 53 | 19 | 23 | 2.935815 | 2.946187 | 33 |
| 64 | 48 | 21 | 28 | 2.900732 | 2.910438 | 33 |
| 65 | 108 | 21 | 46 | 1.009025 | 1.009106 | 18 |
| 66 | 109 | 23 | 45 | 1.007358 | 1.007443 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 33518.45 |
| System | 362.89 |
| Elapsed | 34861.95 |
Report data
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