GENERAL INFO
| Title: | /AsMoW As01Mo05W04O34-1H-iso-15420 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115907 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMo5O34W4 |
| 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: | -8 |
| 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 | 0.03 |
| Elapsed | 0.78 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.04 |
| Elapsed | 1.29 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.06 |
| System | 0.05 |
| Elapsed | 1.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.03 |
| Elapsed | 0.96 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.79 |
| System | 0.06 |
| Elapsed | 2.10 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -284.5726 | eV |
| Kinetic Energy | 353.8168 | eV |
| Coulomb (Steric+OrbInt) Energy | -45.0630 | eV |
| XC Energy | -334.0319 | eV |
| Solvation | -79.8903 | eV |
| Total Bonding Energy | -389.7410 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000066064 |
| Orthogonalized Fragments: | 0.00035160778085 |
| SCF: | 0.00020799886543 |
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 |
|---|---|---|---|
| -23.28894429 | -10.57892255 | -2.63374839 | 25.71429873 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 37.29232278 | 54.98767614 | -0.05538174 | 3.01642911 | 4.84852174 | -40.30875189 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.279892 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.407 | 40.345 | 204.123 | 292.875 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 107.797 | 109.574 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 186.778 | 192.739 | |
| G (kJ.mol-1 // kcal.mol-1) | -37508.7 // -8964.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 1.828355 | -2.614008 | 1.718010 |
| W | 1.788689 | 2.490999 | 1.872617 |
| W | -0.146060 | 0.007796 | 3.532033 |
| W | 3.672918 | -0.141625 | -0.054034 |
| O | 2.735984 | -3.688754 | -2.837443 |
| O | 2.825380 | 3.807587 | -2.458581 |
| O | -2.712263 | 3.928045 | 2.550479 |
| O | 1.270812 | -1.133108 | 0.005132 |
| O | -1.609652 | -1.198643 | 0.004150 |
| O | -0.136843 | 0.830167 | -1.383080 |
| O | -0.088806 | 0.838444 | 1.376593 |
| O | -1.461017 | -1.126664 | 3.220538 |
| O | 1.276787 | -1.186571 | -2.887446 |
| O | -3.082260 | 1.319606 | 1.392661 |
| O | 2.944765 | 1.195067 | -1.243702 |
| O | -1.447278 | -1.141740 | -3.295503 |
| O | 3.024978 | 1.184608 | 1.351205 |
| O | -3.083325 | 1.293971 | -1.377073 |
| O | 1.260413 | -1.174769 | 2.898962 |
| O | -1.635661 | 3.029871 | 0.022842 |
| O | 0.258399 | -3.422925 | 1.692976 |
| O | 1.589691 | 2.986926 | 0.051433 |
| O | 0.230053 | -3.414805 | -1.711446 |
| O | 3.585437 | -1.412606 | -1.388962 |
| O | 0.155788 | -0.123401 | -5.302938 |
| O | 1.421832 | 1.552525 | -3.433095 |
| O | -1.390699 | 1.585876 | 3.491021 |
| O | 3.545506 | -1.397512 | 1.326743 |
| O | -1.306202 | 1.588168 | -3.523988 |
| O | 1.316563 | 1.545460 | 3.436834 |
| O | 0.063892 | -0.120334 | 5.288052 |
| O | 0.024179 | 3.439602 | 2.126908 |
| O | 2.397281 | -3.429280 | -0.001054 |
| O | 0.041842 | 3.429141 | -2.061807 |
| O | 2.764035 | -3.623798 | 2.833448 |
| O | 5.388028 | 0.271612 | -0.047509 |
| O | -2.743810 | 3.815286 | -2.537853 |
| O | 2.842115 | 3.757440 | 2.501283 |
| Mo | -1.829831 | 2.459647 | -1.882123 |
| Mo | 1.826715 | -2.681852 | -1.710085 |
| Mo | 1.703122 | 2.566734 | -1.916715 |
| Mo | -1.702942 | 2.649097 | 1.906981 |
| Mo | -0.108045 | -0.037953 | -3.558669 |
| As | -0.264539 | -0.249285 | -0.001938 |
| H | -3.059024 | 1.138453 | 0.412240 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 45 |
| 3,-1 | 64 |
| 3,+3 | 8 |
| 3,+1 | 28 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.828355 | -2.614008 | 1.718010 | 0.4361415E+07 |
| 2 | 1.788689 | 2.490999 | 1.872617 | 0.4361415E+07 |
| 3 | -0.146060 | 0.007796 | 3.532033 | 0.4361414E+07 |
| 4 | 3.672918 | -0.141625 | -0.054034 | 0.4361415E+07 |
| 5 | 2.735984 | -3.688754 | -2.837443 | 0.3193045E+03 |
| 6 | 2.825380 | 3.807587 | -2.458581 | 0.3193026E+03 |
| 7 | -2.712263 | 3.928045 | 2.550479 | 0.3193377E+03 |
| 8 | 1.270812 | -1.133108 | 0.005132 | 0.3190197E+03 |
| 9 | -1.609652 | -1.198643 | 0.004150 | 0.3192456E+03 |
| 10 | -0.136843 | 0.830167 | -1.383080 | 0.3190398E+03 |
| 11 | -0.088806 | 0.838444 | 1.376593 | 0.3190201E+03 |
| 12 | -1.461017 | -1.126664 | 3.220538 | 0.3192499E+03 |
| 13 | 1.276787 | -1.186571 | -2.887446 | 0.3189536E+03 |
| 14 | -3.082260 | 1.319606 | 1.392661 | 0.3187663E+03 |
| 15 | 2.944765 | 1.195067 | -1.243702 | 0.3189059E+03 |
| 16 | -1.447278 | -1.141740 | -3.295503 | 0.3193813E+03 |
| 17 | 3.024978 | 1.184608 | 1.351205 | 0.3188897E+03 |
| 18 | -3.083325 | 1.293971 | -1.377073 | 0.3193063E+03 |
| 19 | 1.260413 | -1.174769 | 2.898962 | 0.3188073E+03 |
| 20 | -1.635661 | 3.029871 | 0.022842 | 0.3189826E+03 |
| 21 | 0.258399 | -3.422925 | 1.692976 | 0.3192391E+03 |
| 22 | 1.589691 | 2.986926 | 0.051433 | 0.3189329E+03 |
| 23 | 0.230053 | -3.414805 | -1.711446 | 0.3193765E+03 |
| 24 | 3.585437 | -1.412606 | -1.388962 | 0.3190242E+03 |
| 25 | 0.155788 | -0.123401 | -5.302938 | 0.3193030E+03 |
| 26 | 1.421832 | 1.552525 | -3.433095 | 0.3191281E+03 |
| 27 | -1.390699 | 1.585876 | 3.491021 | 0.3189856E+03 |
| 28 | 3.545506 | -1.397512 | 1.326743 | 0.3189737E+03 |
| 29 | -1.306202 | 1.588168 | -3.523988 | 0.3190303E+03 |
| 30 | 1.316563 | 1.545460 | 3.436834 | 0.3189736E+03 |
| 31 | 0.063892 | -0.120334 | 5.288052 | 0.3191773E+03 |
| 32 | 0.024179 | 3.439602 | 2.126908 | 0.3190088E+03 |
| 33 | 2.397281 | -3.429280 | -0.001054 | 0.3189596E+03 |
| 34 | 0.041842 | 3.429141 | -2.061807 | 0.3190794E+03 |
| 35 | 2.764035 | -3.623798 | 2.833448 | 0.3191790E+03 |
| 36 | 5.388028 | 0.271612 | -0.047509 | 0.3191896E+03 |
| 37 | -2.743810 | 3.815286 | -2.537853 | 0.3193144E+03 |
| 38 | 2.842115 | 3.757440 | 2.501283 | 0.3191958E+03 |
| 39 | -1.829831 | 2.459647 | -1.882123 | 0.1240649E+06 |
| 40 | 1.826715 | -2.681852 | -1.710085 | 0.1240649E+06 |
| 41 | 1.703122 | 2.566734 | -1.916715 | 0.1240651E+06 |
| 42 | -1.702942 | 2.649097 | 1.906981 | 0.1240650E+06 |
| 43 | -0.108045 | -0.037953 | -3.558669 | 0.1240649E+06 |
| 44 | -0.264539 | -0.249285 | -0.001938 | 0.4276109E+05 |
| 45 | -3.059024 | 1.138453 | 0.412240 | 0.4459648E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -3.063404 | 1.216193 | -0.199269 | 0.3576372E-01 | 0.1090978E+00 | 0.5193019E-01 | 0.2452083E+01 | 0.6276875E-02 | 0.2932949E-01 | -0.3138454E-01 | -0.2055050E-02 |
| 47 | -2.190567 | 0.211099 | -0.644947 | 0.6815482E-02 | 0.2417731E-01 | 0.8883540E-03 | 0.6982852E+00 | 0.8964907E+00 | 0.4732995E-02 | -0.3421664E-02 | 0.1311332E-02 |
| 48 | -0.841155 | 2.951237 | -1.967732 | 0.8852262E-01 | 0.3548430E+00 | 0.3769038E+00 | 0.3414554E+01 | 0.1889766E-01 | 0.1096251E+00 | -0.1305395E+00 | -0.2091436E-01 |
| 50 | -2.259947 | 0.199142 | 0.541514 | 0.7135458E-02 | 0.2587167E-01 | 0.1054436E-02 | 0.7044094E+00 | 0.1827086E+00 | 0.5071289E-02 | -0.3674660E-02 | 0.1396629E-02 |
| 51 | -3.063127 | 1.180406 | 0.633682 | 0.3193127E+00 | -0.1598366E+01 | 0.5591420E+01 | -0.6431279E+01 | 0.7015105E-02 | 0.1619197E+00 | -0.7234310E+00 | -0.5615112E+00 |
| 55 | -2.316120 | 3.182949 | -2.232652 | 0.2134153E+00 | 0.7914814E+00 | 0.2433413E+01 | 0.6635621E+01 | 0.1280176E-01 | 0.3507457E+00 | -0.5036210E+00 | -0.1528753E+00 |
| 56 | -2.241450 | 3.331010 | 2.250764 | 0.2188915E+00 | 0.7955176E+00 | 0.2528771E+01 | 0.6886706E+01 | 0.1973262E-02 | 0.3608569E+00 | -0.5228345E+00 | -0.1619775E+00 |
| 58 | -0.887984 | 1.711389 | 1.618230 | 0.3730118E-01 | 0.1458998E+00 | 0.4985276E-01 | 0.1966812E+01 | 0.2813853E-01 | 0.3627319E-01 | -0.3607144E-01 | 0.2017535E-03 |
| 62 | -0.970669 | 1.614113 | -1.602381 | 0.4509786E-01 | 0.1755350E+00 | 0.7837586E-01 | 0.2243069E+01 | 0.1638312E-01 | 0.4566156E-01 | -0.4743935E-01 | -0.1777795E-02 |
| 68 | -1.527016 | 2.072965 | 2.729886 | 0.1381913E+00 | 0.5408551E+00 | 0.9846644E+00 | 0.4706163E+01 | 0.6943627E-01 | 0.1961989E+00 | -0.2571839E+00 | -0.6098508E-01 |
| 72 | -0.118033 | 0.412931 | 2.405223 | 0.5903245E-01 | 0.2242916E+00 | 0.1414699E+00 | 0.2749697E+01 | 0.2054840E-01 | 0.6307917E-01 | -0.7008545E-01 | -0.7006282E-02 |
| 73 | -1.304883 | -0.988982 | 1.634939 | 0.6351059E-02 | 0.2290106E-01 | 0.7903001E-03 | 0.6553920E+00 | 0.3960897E+01 | 0.4442226E-02 | -0.3159186E-02 | 0.1283040E-02 |
| 74 | -0.824267 | -0.624751 | -3.415899 | 0.2165081E+00 | 0.8330440E+00 | 0.2582035E+01 | 0.6457565E+01 | 0.7855688E-02 | 0.3629838E+00 | -0.5177067E+00 | -0.1547228E+00 |
| 75 | -0.856515 | -0.601749 | 3.361828 | 0.2264066E+00 | 0.8896078E+00 | 0.2894848E+01 | 0.6514729E+01 | 0.1013373E-01 | 0.3897494E+00 | -0.5570968E+00 | -0.1673474E+00 |
| 76 | -0.781743 | 3.048839 | 2.015924 | 0.1447183E+00 | 0.5832487E+00 | 0.1114292E+01 | 0.4713010E+01 | 0.6625355E-01 | 0.2117438E+00 | -0.2776755E+00 | -0.6593164E-01 |
| 77 | -2.413683 | 1.947252 | 1.614091 | 0.1251182E+00 | 0.4647105E+00 | 0.7605942E+00 | 0.4641214E+01 | 0.1102363E+00 | 0.1673193E+00 | -0.2184609E+00 | -0.5114166E-01 |
| 78 | -0.920088 | -0.712041 | 0.001444 | 0.2073799E+00 | 0.6024885E+00 | 0.1731715E+01 | 0.8310149E+01 | 0.1879559E-02 | 0.3090301E+00 | -0.4674381E+00 | -0.1584080E+00 |
| 79 | -0.024368 | 2.973217 | 0.117003 | 0.5721973E-02 | 0.2322419E-01 | 0.7505751E-03 | 0.5431448E+00 | 0.4374165E+01 | 0.4396285E-02 | -0.2986524E-02 | 0.1409762E-02 |
| 83 | 0.033443 | -0.080500 | -4.489004 | 0.2110677E+00 | 0.7858601E+00 | 0.2382905E+01 | 0.6561014E+01 | 0.1769426E-01 | 0.3458116E+00 | -0.4951583E+00 | -0.1493466E+00 |
| 84 | -0.123684 | 0.384983 | -2.426565 | 0.5224090E-01 | 0.2002028E+00 | 0.1092014E+00 | 0.2512817E+01 | 0.2197453E-01 | 0.5432850E-01 | -0.5860631E-01 | -0.4277808E-02 |
| 85 | -0.203536 | 0.268134 | -0.666964 | 0.1633230E+00 | 0.3878443E+00 | 0.8911544E+00 | 0.8670310E+01 | 0.3555922E-02 | 0.2047545E+00 | -0.3125479E+00 | -0.1077934E+00 |
| 86 | -0.180935 | 0.271688 | 0.661786 | 0.1606319E+00 | 0.3777569E+00 | 0.8501811E+00 | 0.8658719E+01 | 0.9707695E-02 | 0.1992466E+00 | -0.3040540E+00 | -0.1048074E+00 |
| 87 | 0.620610 | 0.817504 | 3.465060 | 0.9152695E-01 | 0.3704432E+00 | 0.4105574E+00 | 0.3457853E+01 | 0.2095190E-01 | 0.1151130E+00 | -0.1376151E+00 | -0.2250216E-01 |
| 88 | -0.032296 | -0.059009 | 4.478646 | 0.2219012E+00 | 0.8346395E+00 | 0.2682119E+01 | 0.6715013E+01 | 0.2164881E-01 | 0.3726322E+00 | -0.5366045E+00 | -0.1639723E+00 |
| 95 | 0.614008 | -0.646286 | -3.188965 | 0.1389504E+00 | 0.5670272E+00 | 0.1039817E+01 | 0.4530113E+01 | 0.1036112E-01 | 0.2015336E+00 | -0.2613104E+00 | -0.5977678E-01 |
| 96 | 0.471620 | -0.675796 | 0.001641 | 0.1582536E+00 | 0.3681052E+00 | 0.8142785E+00 | 0.8667571E+01 | 0.2781616E-02 | 0.1942916E+00 | -0.2965569E+00 | -0.1022653E+00 |
| 97 | 0.593450 | -0.621763 | 3.182675 | 0.1386930E+00 | 0.5721531E+00 | 0.1062225E+01 | 0.4475675E+01 | 0.5949959E-02 | 0.2020576E+00 | -0.2610770E+00 | -0.5901938E-01 |
| 98 | 0.815193 | 3.008366 | -1.983738 | 0.1594927E+00 | 0.6120395E+00 | 0.1328661E+01 | 0.5281231E+01 | 0.4799630E-01 | 0.2366867E+00 | -0.3203635E+00 | -0.8367680E-01 |
| 99 | 0.849225 | 2.977813 | 1.999033 | 0.1177715E+00 | 0.4682826E+00 | 0.7142293E+00 | 0.4163951E+01 | 0.1550738E-01 | 0.1592932E+00 | -0.2015157E+00 | -0.4222252E-01 |
| 101 | 1.544087 | 2.017320 | -2.711577 | 0.1730898E+00 | 0.6582010E+00 | 0.1574601E+01 | 0.5628256E+01 | 0.5086685E-01 | 0.2640553E+00 | -0.3635604E+00 | -0.9950507E-01 |
| 103 | 0.981451 | -3.049508 | 1.701491 | 0.2254986E+00 | 0.8797915E+00 | 0.2852811E+01 | 0.6543447E+01 | 0.9392543E-02 | 0.3865015E+00 | -0.5530551E+00 | -0.1665536E+00 |
| 104 | 0.973634 | -3.070761 | -1.708727 | 0.2157527E+00 | 0.8315170E+00 | 0.2560772E+01 | 0.6431846E+01 | 0.9825422E-02 | 0.3614274E+00 | -0.5149755E+00 | -0.1535481E+00 |
| 106 | 0.685538 | 0.794029 | -3.474866 | 0.7033306E-01 | 0.2824656E+00 | 0.2266886E+00 | 0.2923570E+01 | 0.1569720E-01 | 0.8148627E-01 | -0.9235613E-01 | -0.1086986E-01 |
| 109 | 0.832409 | 1.632222 | 1.607237 | 0.3341882E-01 | 0.1229129E+00 | 0.3412649E-01 | 0.1943871E+01 | 0.1211998E+00 | 0.3044077E-01 | -0.3015331E-01 | 0.2874557E-03 |
| 110 | 2.334390 | -3.158027 | 2.318276 | 0.2226804E+00 | 0.8343681E+00 | 0.2694273E+01 | 0.6756558E+01 | 0.2005303E-01 | 0.3739554E+00 | -0.5393187E+00 | -0.1653633E+00 |
| 112 | 1.680342 | 2.739371 | 0.896440 | 0.1569449E+00 | 0.6525805E+00 | 0.1389076E+01 | 0.4821967E+01 | 0.1327391E-01 | 0.2398768E+00 | -0.3166085E+00 | -0.7673168E-01 |
| 114 | 1.641616 | 2.769803 | -0.878574 | 0.1097884E+00 | 0.4541886E+00 | 0.6286050E+00 | 0.3819186E+01 | 0.1351230E-01 | 0.1479744E+00 | -0.1824016E+00 | -0.3442724E-01 |
| 115 | 2.434393 | -0.643051 | -0.018759 | 0.3002013E-01 | 0.1098788E+00 | 0.2579895E-01 | 0.1818528E+01 | 0.8943641E-01 | 0.2663888E-01 | -0.2580805E-01 | 0.8308297E-03 |
| 117 | 2.721254 | -1.964827 | 1.500424 | 0.8764896E-01 | 0.3533499E+00 | 0.3708399E+00 | 0.3372765E+01 | 0.1663697E-01 | 0.1085486E+00 | -0.1287597E+00 | -0.2021110E-01 |
| 119 | 2.440057 | 1.789782 | 1.580445 | 0.1668807E+00 | 0.6924969E+00 | 0.1591610E+01 | 0.5033523E+01 | 0.2568913E-01 | 0.2606536E+00 | -0.3481830E+00 | -0.8752939E-01 |
| 120 | 2.345222 | 1.840520 | -1.548247 | 0.1228174E+00 | 0.5152895E+00 | 0.8156307E+00 | 0.4058150E+01 | 0.1296828E-01 | 0.1730117E+00 | -0.2172010E+00 | -0.4418930E-01 |
| 121 | 2.313373 | -3.218019 | -2.310622 | 0.2121851E+00 | 0.7870989E+00 | 0.2402496E+01 | 0.6608590E+01 | 0.1779596E-01 | 0.3479171E+00 | -0.4990594E+00 | -0.1511423E+00 |
| 122 | 2.120094 | -3.057892 | -0.799638 | 0.1330171E+00 | 0.5039305E+00 | 0.8856535E+00 | 0.4739745E+01 | 0.5451290E-01 | 0.1835093E+00 | -0.2410360E+00 | -0.5752670E-01 |
| 123 | 2.123182 | -3.029948 | 0.799737 | 0.1291132E+00 | 0.4942237E+00 | 0.8474268E+00 | 0.4598760E+01 | 0.3746127E-01 | 0.1770713E+00 | -0.2305866E+00 | -0.5351536E-01 |
| 124 | 1.515967 | -1.840767 | 0.844271 | 0.5590507E-01 | 0.2132067E+00 | 0.1248126E+00 | 0.2641786E+01 | 0.1936351E-01 | 0.5900306E-01 | -0.6470444E-01 | -0.5701380E-02 |
| 126 | 2.734490 | -2.008028 | -1.529571 | 0.7323589E-01 | 0.2967744E+00 | 0.2495219E+00 | 0.2976642E+01 | 0.1311893E-01 | 0.8627037E-01 | -0.9834714E-01 | -0.1207676E-01 |
| 128 | 3.611680 | -0.823206 | -0.766238 | 0.1841922E+00 | 0.7113571E+00 | 0.1842721E+01 | 0.5776228E+01 | 0.4229288E-01 | 0.2897662E+00 | -0.4016932E+00 | -0.1119269E+00 |
| 129 | 3.587212 | -0.811868 | 0.683182 | 0.1727206E+00 | 0.6659529E+00 | 0.1599873E+01 | 0.5542978E+01 | 0.3340789E-01 | 0.2647989E+00 | -0.3631096E+00 | -0.9831068E-01 |
| 130 | 3.270684 | 0.571599 | -0.676498 | 0.1430546E+00 | 0.6000648E+00 | 0.1146456E+01 | 0.4493501E+01 | 0.1180424E-01 | 0.2123605E+00 | -0.2747047E+00 | -0.6234427E-01 |
| 131 | 3.318212 | 0.561176 | 0.679875 | 0.1094863E+00 | 0.4589279E+00 | 0.6407939E+00 | 0.3762427E+01 | 0.1203387E-01 | 0.1484331E+00 | -0.1821342E+00 | -0.3370112E-01 |
| 132 | 4.598656 | 0.080600 | -0.050545 | 0.2273411E+00 | 0.8222924E+00 | 0.2738820E+01 | 0.7096597E+01 | 0.2482517E-02 | 0.3801936E+00 | -0.5548141E+00 | -0.1746205E+00 |
| 133 | -2.493216 | 1.836741 | -1.607059 | 0.2016586E+00 | 0.7744796E+00 | 0.2203371E+01 | 0.6170181E+01 | 0.1984370E-01 | 0.3281916E+00 | -0.4627632E+00 | -0.1345717E+00 |
| 134 | -1.668978 | 2.827924 | 0.907376 | 0.1382895E+00 | 0.5666579E+00 | 0.1024205E+01 | 0.4497184E+01 | 0.2501234E-01 | 0.2006249E+00 | -0.2595852E+00 | -0.5896038E-01 |
| 135 | 0.765732 | 1.671452 | -1.633666 | 0.2900891E-01 | 0.1141733E+00 | 0.2734933E-01 | 0.1652980E+01 | 0.4845780E-01 | 0.2689247E-01 | -0.2524163E-01 | 0.1650849E-02 |
| 136 | -0.730959 | 0.818481 | -3.520019 | 0.1124396E+00 | 0.4252229E+00 | 0.6130132E+00 | 0.4244849E+01 | 0.3748864E-01 | 0.1460791E+00 | -0.1858525E+00 | -0.3977338E-01 |
| 137 | -0.796697 | 0.844817 | 3.492864 | 0.1213606E+00 | 0.4646237E+00 | 0.7405616E+00 | 0.4412057E+01 | 0.3111829E-01 | 0.1628517E+00 | -0.2095475E+00 | -0.4669578E-01 |
| 138 | 1.523446 | 1.977199 | 2.697794 | 0.1657878E+00 | 0.6444967E+00 | 0.1469688E+01 | 0.5349502E+01 | 0.3772736E-01 | 0.2510718E+00 | -0.3410194E+00 | -0.8994763E-01 |
| 139 | 1.518865 | -1.877654 | -0.838885 | 0.4799554E-01 | 0.1862670E+00 | 0.9070497E-01 | 0.2345013E+01 | 0.2124915E-01 | 0.4924444E-01 | -0.5192213E-01 | -0.2677692E-02 |
| 140 | 1.526157 | -1.890438 | -2.317829 | 0.1195211E+00 | 0.4852545E+00 | 0.7470869E+00 | 0.4118296E+01 | 0.4074800E-02 | 0.1641433E+00 | -0.2069730E+00 | -0.4282970E-01 |
| 141 | 1.515653 | -1.845946 | 2.335130 | 0.1375659E+00 | 0.5698842E+00 | 0.1046887E+01 | 0.4432796E+01 | 0.4023532E-02 | 0.2002382E+00 | -0.2580054E+00 | -0.5776716E-01 |
| 142 | 2.356694 | 3.174509 | 2.212306 | 0.2279090E+00 | 0.8276715E+00 | 0.2761864E+01 | 0.7079855E+01 | 0.5556292E-02 | 0.3821034E+00 | -0.5572888E+00 | -0.1751855E+00 |
| 143 | 2.301348 | 3.228668 | -2.206149 | 0.2153689E+00 | 0.7717307E+00 | 0.2411932E+01 | 0.6909593E+01 | 0.1069144E-02 | 0.3508029E+00 | -0.5086730E+00 | -0.1578702E+00 |
| 144 | -1.721714 | 2.744206 | -0.877444 | 0.1152233E+00 | 0.4682585E+00 | 0.6891785E+00 | 0.4015084E+01 | 0.1062919E-01 | 0.1563805E+00 | -0.1956963E+00 | -0.3931584E-01 |
| 145 | -1.539619 | 1.988510 | -2.737014 | 0.1396922E+00 | 0.5316863E+00 | 0.9907600E+00 | 0.4874290E+01 | 0.6131373E-01 | 0.1965974E+00 | -0.2602733E+00 | -0.6367587E-01 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | -1.722713 | 1.051305 | 0.019075 | 0.4499061E-02 | 0.1697841E-01 | 0.1239178E-03 | 0.4976446E+00 | -0.3618892E+00 | 0.3181786E-02 | -0.2118969E-02 | 0.1062817E-02 |
| 81 | -0.037960 | 1.889885 | 2.645087 | 0.1174004E-01 | 0.5369546E-01 | 0.1161197E-02 | 0.7782604E+00 | -0.6891463E+00 | 0.1069045E-01 | -0.7957042E-02 | 0.2733411E-02 |
| 82 | -0.028545 | 2.173859 | -0.028991 | 0.4054043E-02 | 0.1652230E-01 | 0.1084095E-03 | 0.4298891E+00 | -0.3435104E+00 | 0.3049666E-02 | -0.1968755E-02 | 0.1080910E-02 |
| 91 | 1.620801 | -0.004753 | -1.560431 | 0.3897724E-02 | 0.1594763E-01 | 0.1147968E-03 | 0.4171275E+00 | -0.2116090E+00 | 0.2935113E-02 | -0.1883319E-02 | 0.1051794E-02 |
| 93 | 1.676172 | -0.023491 | 1.545739 | 0.3932815E-02 | 0.1611262E-01 | 0.1118447E-03 | 0.4190697E+00 | -0.1802456E+00 | 0.2966782E-02 | -0.1905410E-02 | 0.1061372E-02 |
| 105 | 1.462991 | 0.964649 | 0.015652 | 0.3525156E-02 | 0.1374074E-01 | 0.7140654E-04 | 0.4094808E+00 | -0.3112093E+00 | 0.2524564E-02 | -0.1613943E-02 | 0.9106215E-03 |
| 108 | 2.746848 | -1.879585 | -0.043680 | 0.1155844E-01 | 0.5207821E-01 | 0.1127300E-02 | 0.7818485E+00 | -0.6421646E+00 | 0.1037625E-01 | -0.7732956E-02 | 0.2643298E-02 |
| 125 | 0.009753 | 1.877072 | -2.662167 | 0.1104072E-01 | 0.4953547E-01 | 0.1013902E-02 | 0.7615396E+00 | -0.6518185E+00 | 0.9827713E-02 | -0.7271558E-02 | 0.2556155E-02 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | -1.844129 | 0.459160 | 0.726191 | 0.6574361E-02 | 0.2401666E-01 | 0.5794780E-03 | 0.6619976E+00 | -0.1881622E+01 | 0.4665234E-02 | -0.3326303E-02 | 0.1338931E-02 |
| 53 | -0.838908 | 1.595464 | 0.011926 | 0.7432449E-02 | 0.2902835E-01 | 0.6353626E-03 | 0.6719610E+00 | -0.1382901E+01 | 0.5650805E-02 | -0.4044523E-02 | 0.1606283E-02 |
| 54 | -2.358648 | 0.340970 | -0.115704 | 0.5984685E-02 | 0.2094635E-01 | 0.4084515E-03 | 0.6489935E+00 | -0.1671487E+01 | 0.4057476E-02 | -0.2878366E-02 | 0.1179110E-02 |
| 57 | 0.020212 | 2.046040 | -2.878447 | 0.1126861E-01 | 0.5144410E-01 | 0.1619198E-02 | 0.7586848E+00 | -0.1184726E+01 | 0.1020026E-01 | -0.7539496E-02 | 0.2660764E-02 |
| 59 | -1.949019 | 0.358050 | -0.712952 | 0.6712748E-02 | 0.2403795E-01 | 0.6585996E-03 | 0.6847778E+00 | -0.2587455E+01 | 0.4692185E-02 | -0.3374884E-02 | 0.1317302E-02 |
| 60 | -0.746674 | 1.173299 | -2.424983 | 0.2825617E-01 | 0.1152079E+00 | 0.1984283E-01 | 0.1567904E+01 | -0.1555616E+02 | 0.2672778E-01 | -0.2465358E-01 | 0.2074204E-02 |
| 61 | -0.844789 | 1.380702 | 2.268750 | 0.2644959E-01 | 0.1027999E+00 | 0.1367996E-01 | 0.1573930E+01 | -0.3043018E+01 | 0.2387498E-01 | -0.2204998E-01 | 0.1824998E-02 |
| 63 | -1.208326 | -0.902855 | 1.637729 | 0.6342462E-02 | 0.2286630E-01 | 0.6859482E-03 | 0.6549082E+00 | -0.5346073E+01 | 0.4435022E-02 | -0.3153469E-02 | 0.1281553E-02 |
| 64 | 0.063661 | 2.090925 | -1.707715 | 0.2180734E-01 | 0.8418146E-01 | 0.1020142E-01 | 0.1393374E+01 | -0.7260212E+01 | 0.1891759E-01 | -0.1678981E-01 | 0.2127777E-02 |
| 65 | 0.107020 | 2.104483 | 1.725965 | 0.2177440E-01 | 0.8214054E-01 | 0.9146612E-02 | 0.1424402E+01 | -0.3978772E+01 | 0.1856514E-01 | -0.1659514E-01 | 0.1969997E-02 |
| 66 | -0.022247 | 2.999446 | -0.240930 | 0.5594789E-02 | 0.2316326E-01 | 0.5696152E-03 | 0.5245494E+00 | -0.2127415E+01 | 0.4366804E-02 | -0.2942794E-02 | 0.1424010E-02 |
| 67 | 0.699498 | 1.285622 | 2.270179 | 0.2630105E-01 | 0.1028829E+00 | 0.1527151E-01 | 0.1557968E+01 | -0.6649365E+01 | 0.2382582E-01 | -0.2193092E-01 | 0.1894896E-02 |
| 69 | -0.024923 | 2.974202 | 0.225089 | 0.5716987E-02 | 0.2369034E-01 | 0.6911737E-03 | 0.5316844E+00 | -0.4939778E+01 | 0.4473215E-02 | -0.3023844E-02 | 0.1449371E-02 |
| 70 | -0.034736 | 2.052872 | 2.875293 | 0.1200041E-01 | 0.5609966E-01 | 0.1874668E-02 | 0.7726450E+00 | -0.1164974E+01 | 0.1115599E-01 | -0.8287065E-02 | 0.2868925E-02 |
| 71 | 1.492176 | 0.425034 | -0.821616 | 0.5944999E-02 | 0.2298198E-01 | 0.3960099E-03 | 0.5849859E+00 | -0.1380154E+01 | 0.4390502E-02 | -0.3035509E-02 | 0.1354993E-02 |
| 80 | 1.571514 | 0.400739 | 0.838859 | 0.5704711E-02 | 0.2175207E-01 | 0.3441914E-03 | 0.5769906E+00 | -0.1350417E+01 | 0.4148292E-02 | -0.2858567E-02 | 0.1289725E-02 |
| 89 | 0.694573 | -0.661537 | -1.511878 | 0.8916171E-02 | 0.3561102E-01 | 0.9851645E-03 | 0.7418670E+00 | -0.1414207E+01 | 0.7035947E-02 | -0.5169139E-02 | 0.1866808E-02 |
| 90 | 0.625957 | 1.610504 | -0.033919 | 0.6283610E-02 | 0.2466346E-01 | 0.4505973E-03 | 0.5978256E+00 | -0.1368201E+01 | 0.4724929E-02 | -0.3283992E-02 | 0.1440936E-02 |
| 92 | 0.704694 | -0.651148 | 1.512145 | 0.9323632E-02 | 0.3763256E-01 | 0.1064197E-02 | 0.7562951E+00 | -0.1380228E+01 | 0.7457982E-02 | -0.5507823E-02 | 0.1950158E-02 |
| 94 | 1.995959 | 0.122816 | -2.128233 | 0.4689630E-02 | 0.1909425E-01 | 0.4229670E-03 | 0.4741781E+00 | -0.3393841E+01 | 0.3559628E-02 | -0.2345694E-02 | 0.1213934E-02 |
| 100 | -2.541492 | 1.865737 | -0.040522 | 0.1367165E-01 | 0.6249258E-01 | 0.3024508E-02 | 0.8619583E+00 | -0.1412736E+01 | 0.1265985E-01 | -0.9696548E-02 | 0.2963299E-02 |
| 102 | 1.772132 | -2.280931 | -0.135608 | 0.2901405E-01 | 0.1151631E+00 | 0.1852163E-01 | 0.1639257E+01 | -0.4605780E+01 | 0.2705977E-01 | -0.2532876E-01 | 0.1731013E-02 |
| 107 | 0.628531 | 1.163532 | -2.393750 | 0.2225952E-01 | 0.8735006E-01 | 0.1123173E-01 | 0.1389556E+01 | -0.1111956E+02 | 0.1961575E-01 | -0.1739399E-01 | 0.2221763E-02 |
| 111 | 2.179282 | -0.079207 | 2.040427 | 0.4885381E-02 | 0.1963410E-01 | 0.4686766E-03 | 0.4936655E+00 | -0.4686468E+01 | 0.3676213E-02 | -0.2443899E-02 | 0.1232314E-02 |
| 113 | 2.503250 | 1.776511 | 0.050708 | 0.1257609E-01 | 0.6229164E-01 | 0.2624080E-02 | 0.7523608E+00 | -0.1274848E+01 | 0.1233468E-01 | -0.9096452E-02 | 0.3238229E-02 |
| 116 | 2.358700 | -1.344792 | -0.737271 | 0.2156160E-01 | 0.8153706E-01 | 0.9032075E-02 | 0.1411648E+01 | -0.3973394E+01 | 0.1838541E-01 | -0.1638656E-01 | 0.1998855E-02 |
| 118 | 2.448509 | -1.128598 | 0.548670 | 0.2423103E-01 | 0.9272673E-01 | 0.1231841E-01 | 0.1507861E+01 | -0.6108567E+01 | 0.2128025E-01 | -0.1937882E-01 | 0.1901434E-02 |
| 127 | 2.992114 | -2.017682 | -0.038566 | 0.1181073E-01 | 0.5410753E-01 | 0.1805446E-02 | 0.7800990E+00 | -0.1189547E+01 | 0.1077664E-01 | -0.8026397E-02 | 0.2750243E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 124 | 1 | 13 | 2.331924 | 2.333404 | 27 |
| 2 | 141 | 1 | 24 | 1.946437 | 1.946824 | 27 |
| 3 | 103 | 1 | 26 | 1.766277 | 1.766328 | 24 |
| 4 | 117 | 1 | 33 | 2.140458 | 2.140971 | 27 |
| 5 | 123 | 1 | 39 | 1.985831 | 1.986324 | 25 |
| 6 | 110 | 1 | 41 | 1.771829 | 1.771846 | 25 |
| 7 | 121 | 2 | 5 | 1.763961 | 1.764001 | 23 |
| 8 | 62 | 3 | 15 | 2.402178 | 2.403783 | 31 |
| 9 | 133 | 3 | 23 | 1.784692 | 1.784927 | 24 |
| 10 | 144 | 3 | 25 | 1.997937 | 1.998605 | 25 |
| 11 | 145 | 3 | 34 | 1.931161 | 1.931802 | 25 |
| 12 | 48 | 3 | 40 | 2.115506 | 2.116190 | 30 |
| 13 | 55 | 3 | 43 | 1.761560 | 1.761595 | 24 |
| 14 | 109 | 4 | 16 | 2.549896 | 2.551432 | 29 |
| 15 | 119 | 4 | 22 | 1.872682 | 1.873078 | 24 |
| 16 | 112 | 4 | 27 | 1.897961 | 1.898495 | 26 |
| 17 | 138 | 4 | 35 | 1.887782 | 1.888262 | 26 |
| 18 | 99 | 4 | 38 | 2.019408 | 2.019814 | 26 |
| 19 | 142 | 4 | 44 | 1.763179 | 1.763188 | 25 |
| 20 | 139 | 5 | 13 | 2.376890 | 2.378504 | 28 |
| 21 | 140 | 5 | 18 | 1.981026 | 1.981619 | 25 |
| 22 | 104 | 5 | 28 | 1.756858 | 1.756933 | 24 |
| 23 | 126 | 5 | 29 | 2.192535 | 2.193196 | 26 |
| 24 | 122 | 5 | 39 | 1.950636 | 1.951306 | 25 |
| 25 | 143 | 6 | 8 | 1.758636 | 1.758668 | 24 |
| 26 | 135 | 6 | 15 | 2.585711 | 2.587382 | 29 |
| 27 | 120 | 6 | 20 | 1.968780 | 1.969449 | 26 |
| 28 | 114 | 6 | 27 | 2.015696 | 2.016361 | 27 |
| 29 | 101 | 6 | 31 | 1.845847 | 1.846296 | 22 |
| 30 | 98 | 6 | 40 | 1.877404 | 1.877946 | 25 |
| 31 | 56 | 7 | 9 | 1.751721 | 1.751746 | 26 |
| 32 | 58 | 7 | 16 | 2.482984 | 2.484416 | 31 |
| 33 | 77 | 7 | 19 | 1.983580 | 1.984803 | 27 |
| 34 | 134 | 7 | 25 | 1.923407 | 1.924173 | 25 |
| 35 | 68 | 7 | 32 | 1.933162 | 1.933899 | 28 |
| 36 | 76 | 7 | 38 | 1.912122 | 1.912775 | 27 |
| 37 | 72 | 10 | 16 | 2.310666 | 2.312022 | 30 |
| 38 | 75 | 10 | 17 | 1.764410 | 1.764467 | 24 |
| 39 | 97 | 10 | 24 | 1.943555 | 1.943932 | 25 |
| 40 | 137 | 10 | 32 | 2.010260 | 2.010806 | 25 |
| 41 | 87 | 10 | 35 | 2.124320 | 2.124761 | 29 |
| 42 | 88 | 10 | 37 | 1.773161 | 1.773177 | 25 |
| 43 | 115 | 11 | 13 | 2.599356 | 2.600926 | 29 |
| 44 | 130 | 11 | 20 | 1.931906 | 1.932443 | 24 |
| 45 | 131 | 11 | 22 | 2.037993 | 2.038335 | 26 |
| 46 | 128 | 11 | 29 | 1.845286 | 1.845565 | 23 |
| 47 | 129 | 11 | 33 | 1.870837 | 1.871260 | 24 |
| 48 | 132 | 11 | 42 | 1.764202 | 1.764225 | 26 |
| 49 | 84 | 12 | 15 | 2.342573 | 2.344140 | 30 |
| 50 | 95 | 12 | 18 | 1.920318 | 1.920879 | 26 |
| 51 | 74 | 12 | 21 | 1.755320 | 1.755393 | 24 |
| 52 | 83 | 12 | 30 | 1.766177 | 1.766213 | 24 |
| 53 | 106 | 12 | 31 | 2.210410 | 2.211099 | 26 |
| 54 | 136 | 12 | 34 | 2.020162 | 2.020803 | 25 |
| 55 | 96 | 13 | 36 | 1.771580 | 1.771601 | 24 |
| 56 | 73 | 14 | 17 | 3.220625 | 3.288141 | 35 |
| 57 | 50 | 14 | 19 | 3.230807 | 3.305774 | 35 |
| 58 | 47 | 14 | 23 | 3.208210 | 3.252040 | 35 |
| 59 | 78 | 14 | 36 | 1.646404 | 1.646419 | 22 |
| 60 | 85 | 15 | 36 | 1.757577 | 1.757602 | 25 |
| 61 | 86 | 16 | 36 | 1.764761 | 1.764785 | 25 |
| 62 | 51 | 19 | 45 | 0.997287 | 0.997360 | 21 |
| 63 | 46 | 23 | 45 | 1.796223 | 1.801776 | 27 |
| 64 | 79 | 25 | 27 | 3.225764 | 3.231656 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 130579.76 |
| System | 292.57 |
| Elapsed | 131541.66 |
Report data
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