GENERAL INFO
| Title: | /AsMoW As01Mo02W10O40-0H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115779 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | AsMo2O40W10 |
| 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: | -3 |
| 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 | 1.50 |
| System | 0.05 |
| Elapsed | 2.63 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.57 |
| System | 0.08 |
| Elapsed | 2.13 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.98 |
| System | 0.07 |
| Elapsed | 1.34 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.68 |
| System | 0.08 |
| Elapsed | 3.12 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -406.1583 | eV |
| Kinetic Energy | 414.8472 | eV |
| Coulomb (Steric+OrbInt) Energy | -73.4085 | eV |
| XC Energy | -381.9412 | eV |
| Solvation | -10.2933 | eV |
| Total Bonding Energy | -456.9541 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000071432 |
| Orthogonalized Fragments: | 0.00055316929375 |
| SCF: | 0.00033646456795 |
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 |
|---|---|---|---|
| 0.00021390 | -0.18023177 | -0.00054275 | 0.18023271 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.17001365 | 0.00076258 | -7.60445313 | -5.43033427 | 0.00000693 | 2.26032062 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.753873 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.597 | 41.781 | 228.135 | 319.513 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 123.919 | 125.696 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 222.434 | 228.396 | |
| G (kJ.mol-1 // kcal.mol-1) | -43959.5 // -10506.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.097826 | -2.534486 | 2.567442 |
| W | -0.097898 | -2.534630 | -2.567250 |
| W | 0.120747 | 2.537762 | -2.568367 |
| W | -0.120685 | 2.537961 | 2.568190 |
| W | 2.542271 | -2.568941 | 0.117021 |
| W | 2.534674 | 2.561942 | -0.101115 |
| W | -2.534577 | 2.562065 | 0.100908 |
| W | -2.542334 | -2.568867 | -0.116830 |
| W | -2.561056 | -0.108718 | -2.543238 |
| W | 2.560995 | -0.108604 | 2.543260 |
| Mo | -2.589249 | 0.104353 | 2.547013 |
| Mo | 2.589268 | 0.104079 | -2.547029 |
| O | 0.975628 | -0.973181 | 0.977164 |
| O | -0.975657 | -0.973196 | -0.977092 |
| O | 0.978346 | 0.987461 | -0.976424 |
| O | -0.978274 | 0.987575 | 0.976373 |
| O | -3.002218 | -1.166504 | 1.156433 |
| O | 3.002186 | -1.166759 | -1.156420 |
| O | -3.001120 | 1.149553 | -1.136777 |
| O | 3.001122 | 1.149441 | 1.136695 |
| O | 1.148814 | -1.150038 | -3.009908 |
| O | 1.160835 | 1.148400 | 2.993270 |
| O | -1.160803 | 1.148297 | -2.993291 |
| O | -1.148889 | -1.149840 | 3.009974 |
| O | -1.144714 | 2.998909 | -1.153551 |
| O | -1.149516 | -2.995567 | 1.158031 |
| O | 1.144877 | 2.998878 | 1.153428 |
| O | 1.149341 | -2.995616 | -1.157812 |
| O | 3.414039 | -1.514327 | 1.500383 |
| O | -3.414124 | -1.514240 | -1.500274 |
| O | 3.412072 | 1.526029 | -1.518970 |
| O | -3.411969 | 1.526306 | 1.518894 |
| O | 1.527586 | -1.511704 | 3.407203 |
| O | 1.512277 | 1.510319 | -3.419291 |
| O | -1.512196 | 1.510573 | 3.419226 |
| O | -1.527663 | -1.511801 | -3.407109 |
| O | -1.507485 | -3.408053 | -1.515476 |
| O | -1.513482 | 3.412097 | 1.524290 |
| O | 1.507298 | -3.408037 | 1.515630 |
| O | 1.513643 | 3.411925 | -1.524488 |
| O | -0.214399 | -3.732949 | 3.765863 |
| O | 0.214311 | -3.733132 | -3.765625 |
| O | -0.204976 | 3.732768 | -3.766938 |
| O | 0.205089 | 3.733003 | 3.766697 |
| O | 3.735839 | -3.769789 | -0.202991 |
| O | 3.732636 | 3.760055 | 0.215862 |
| O | -3.732492 | 3.760233 | -0.216069 |
| O | -3.736004 | -3.769611 | 0.203193 |
| O | -3.764682 | 0.214294 | -3.733099 |
| O | -3.774438 | -0.215684 | 3.740718 |
| O | 3.764648 | 0.214387 | 3.733106 |
| O | 3.774425 | -0.216064 | -3.740737 |
| As | 0.000008 | 0.011071 | 0.000004 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 53 |
| 3,-1 | 82 |
| 3,+1 | 40 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.097826 | -2.534486 | 2.567442 | 0.4361414E+07 |
| 2 | -0.097898 | -2.534630 | -2.567250 | 0.4361414E+07 |
| 3 | 0.120747 | 2.537762 | -2.568367 | 0.4361414E+07 |
| 4 | -0.120685 | 2.537961 | 2.568190 | 0.4361414E+07 |
| 5 | 2.542271 | -2.568941 | 0.117021 | 0.4361414E+07 |
| 6 | 2.534674 | 2.561942 | -0.101115 | 0.4361414E+07 |
| 7 | -2.534577 | 2.562065 | 0.100908 | 0.4361414E+07 |
| 8 | -2.542334 | -2.568867 | -0.116830 | 0.4361414E+07 |
| 9 | -2.561056 | -0.108718 | -2.543238 | 0.4361414E+07 |
| 10 | 2.560995 | -0.108604 | 2.543260 | 0.4361414E+07 |
| 11 | -2.589249 | 0.104353 | 2.547013 | 0.1240647E+06 |
| 12 | 2.589268 | 0.104079 | -2.547029 | 0.1240647E+06 |
| 13 | 0.975628 | -0.973181 | 0.977164 | 0.3190160E+03 |
| 14 | -0.975657 | -0.973196 | -0.977092 | 0.3190160E+03 |
| 15 | 0.978346 | 0.987461 | -0.976424 | 0.3190252E+03 |
| 16 | -0.978274 | 0.987575 | 0.976373 | 0.3190252E+03 |
| 17 | -3.002218 | -1.166504 | 1.156433 | 0.3189482E+03 |
| 18 | 3.002186 | -1.166759 | -1.156420 | 0.3189482E+03 |
| 19 | -3.001120 | 1.149553 | -1.136777 | 0.3188722E+03 |
| 20 | 3.001122 | 1.149441 | 1.136695 | 0.3188721E+03 |
| 21 | 1.148814 | -1.150038 | -3.009908 | 0.3189422E+03 |
| 22 | 1.160835 | 1.148400 | 2.993270 | 0.3188699E+03 |
| 23 | -1.160803 | 1.148297 | -2.993291 | 0.3188699E+03 |
| 24 | -1.148889 | -1.149840 | 3.009974 | 0.3189422E+03 |
| 25 | -1.144714 | 2.998909 | -1.153551 | 0.3188732E+03 |
| 26 | -1.149516 | -2.995567 | 1.158031 | 0.3188747E+03 |
| 27 | 1.144877 | 2.998878 | 1.153428 | 0.3188732E+03 |
| 28 | 1.149341 | -2.995616 | -1.157812 | 0.3188747E+03 |
| 29 | 3.414039 | -1.514327 | 1.500383 | 0.3189798E+03 |
| 30 | -3.414124 | -1.514240 | -1.500274 | 0.3189798E+03 |
| 31 | 3.412072 | 1.526029 | -1.518970 | 0.3190566E+03 |
| 32 | -3.411969 | 1.526306 | 1.518894 | 0.3190566E+03 |
| 33 | 1.527586 | -1.511704 | 3.407203 | 0.3189796E+03 |
| 34 | 1.512277 | 1.510319 | -3.419291 | 0.3190485E+03 |
| 35 | -1.512196 | 1.510573 | 3.419226 | 0.3190485E+03 |
| 36 | -1.527663 | -1.511801 | -3.407109 | 0.3189796E+03 |
| 37 | -1.507485 | -3.408053 | -1.515476 | 0.3189814E+03 |
| 38 | -1.513482 | 3.412097 | 1.524290 | 0.3189866E+03 |
| 39 | 1.507298 | -3.408037 | 1.515630 | 0.3189814E+03 |
| 40 | 1.513643 | 3.411925 | -1.524488 | 0.3189866E+03 |
| 41 | -0.214399 | -3.732949 | 3.765863 | 0.3194068E+03 |
| 42 | 0.214311 | -3.733132 | -3.765625 | 0.3194068E+03 |
| 43 | -0.204976 | 3.732768 | -3.766938 | 0.3194082E+03 |
| 44 | 0.205089 | 3.733003 | 3.766697 | 0.3194081E+03 |
| 45 | 3.735839 | -3.769789 | -0.202991 | 0.3194083E+03 |
| 46 | 3.732636 | 3.760055 | 0.215862 | 0.3194077E+03 |
| 47 | -3.732492 | 3.760233 | -0.216069 | 0.3194077E+03 |
| 48 | -3.736004 | -3.769611 | 0.203193 | 0.3194083E+03 |
| 49 | -3.764682 | 0.214294 | -3.733099 | 0.3194082E+03 |
| 50 | -3.774438 | -0.215684 | 3.740718 | 0.3195576E+03 |
| 51 | 3.764648 | 0.214387 | 3.733106 | 0.3194082E+03 |
| 52 | 3.774425 | -0.216064 | -3.740737 | 0.3195576E+03 |
| 53 | 0.000008 | 0.011071 | 0.000004 | 0.4276078E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | -1.730647 | -0.531752 | -1.722705 | 0.4731127E-01 | 0.1938373E+00 | 0.9023599E-01 | 0.2200139E+01 | 0.1105316E-01 | 0.5007576E-01 | -0.5169219E-01 | -0.1616435E-02 |
| 57 | -3.183362 | 3.210959 | -0.070013 | 0.2531334E+00 | 0.9214968E+00 | 0.3459797E+01 | 0.7574752E+01 | 0.1236184E-02 | 0.4444207E+00 | -0.6584672E+00 | -0.2140465E+00 |
| 58 | -3.212990 | 0.065571 | -3.187707 | 0.2536064E+00 | 0.9206963E+00 | 0.3465598E+01 | 0.7604964E+01 | 0.1103280E-02 | 0.4451936E+00 | -0.6602132E+00 | -0.2150196E+00 |
| 59 | -2.895293 | -0.036892 | -0.018009 | 0.5436111E-02 | 0.2180652E-01 | 0.6515829E-03 | 0.5310972E+00 | 0.3168503E+01 | 0.4116977E-02 | -0.2782325E-02 | 0.1334652E-02 |
| 61 | -3.223511 | -0.066128 | 3.186061 | 0.2429129E+00 | 0.8634548E+00 | 0.3116685E+01 | 0.7547291E+01 | 0.3830268E-03 | 0.4154402E+00 | -0.6150166E+00 | -0.1995765E+00 |
| 62 | -2.007454 | 0.844120 | 2.985468 | 0.1247296E+00 | 0.4865206E+00 | 0.7837958E+00 | 0.4410230E+01 | 0.3976497E-01 | 0.1704896E+00 | -0.2193490E+00 | -0.4885944E-01 |
| 63 | -1.749500 | 0.537728 | 1.727997 | 0.4214619E-01 | 0.1790538E+00 | 0.7352887E-01 | 0.1964386E+01 | 0.9035639E-02 | 0.4449774E-01 | -0.4423204E-01 | 0.2656999E-03 |
| 64 | -3.002127 | 0.855399 | 1.991347 | 0.1362852E+00 | 0.5340425E+00 | 0.9557662E+00 | 0.4657133E+01 | 0.5436972E-01 | 0.1926365E+00 | -0.2517625E+00 | -0.5912591E-01 |
| 65 | -3.188909 | -3.219217 | 0.055904 | 0.2535588E+00 | 0.9197392E+00 | 0.3462768E+01 | 0.7610495E+01 | 0.1285675E-02 | 0.4449428E+00 | -0.6599508E+00 | -0.2150080E+00 |
| 66 | -2.987270 | -1.995550 | -0.851615 | 0.1417963E+00 | 0.5588016E+00 | 0.1061741E+01 | 0.4754777E+01 | 0.3498966E-01 | 0.2038410E+00 | -0.2679815E+00 | -0.6414057E-01 |
| 68 | -2.982029 | 1.999604 | 0.852927 | 0.1361755E+00 | 0.5342106E+00 | 0.9691623E+00 | 0.4649424E+01 | 0.3098937E-01 | 0.1925256E+00 | -0.2514985E+00 | -0.5897294E-01 |
| 71 | -2.770505 | -1.818847 | 0.559470 | 0.1365776E+00 | 0.5727432E+00 | 0.1038348E+01 | 0.4357985E+01 | 0.1090801E-01 | 0.1994575E+00 | -0.2557292E+00 | -0.5627167E-01 |
| 77 | -2.778919 | 0.560726 | -1.791248 | 0.1403820E+00 | 0.5909817E+00 | 0.1105648E+01 | 0.4421383E+01 | 0.8073545E-02 | 0.2073701E+00 | -0.2669948E+00 | -0.5962470E-01 |
| 79 | -1.979379 | -2.996915 | -0.860862 | 0.1468999E+00 | 0.5795783E+00 | 0.1147968E+01 | 0.4862621E+01 | 0.4021825E-01 | 0.2140243E+00 | -0.2831540E+00 | -0.6912971E-01 |
| 84 | -1.721868 | -1.733076 | -0.537707 | 0.4663612E-01 | 0.1910059E+00 | 0.8709107E-01 | 0.2179903E+01 | 0.1225627E-01 | 0.4918323E-01 | -0.5061500E-01 | -0.1431770E-02 |
| 87 | -1.812102 | 0.560047 | -2.766719 | 0.1414140E+00 | 0.5964272E+00 | 0.1126247E+01 | 0.4434822E+01 | 0.7832759E-02 | 0.2096149E+00 | -0.2701230E+00 | -0.6050809E-01 |
| 91 | -0.000137 | -2.887735 | 0.000053 | 0.5430813E-02 | 0.2180744E-01 | 0.6489953E-03 | 0.5302124E+00 | 0.3367085E+01 | 0.4116347E-02 | -0.2780835E-02 | 0.1335513E-02 |
| 93 | -1.999125 | -0.854196 | -2.983968 | 0.1421266E+00 | 0.5602755E+00 | 0.1067599E+01 | 0.4760696E+01 | 0.3550264E-01 | 0.2045168E+00 | -0.2689647E+00 | -0.6444794E-01 |
| 94 | -1.979696 | 2.994967 | 0.857482 | 0.1413694E+00 | 0.5575839E+00 | 0.1055896E+01 | 0.4741276E+01 | 0.3710497E-01 | 0.2030831E+00 | -0.2667702E+00 | -0.6368714E-01 |
| 95 | -1.825744 | -0.555773 | 2.773205 | 0.1235788E+00 | 0.5175990E+00 | 0.8210289E+00 | 0.4081876E+01 | 0.4548693E-02 | 0.1742988E+00 | -0.2191978E+00 | -0.4489903E-01 |
| 99 | -0.845815 | -2.979574 | -1.996152 | 0.1355950E+00 | 0.5346347E+00 | 0.9627080E+00 | 0.4612772E+01 | 0.2892824E-01 | 0.1918620E+00 | -0.2500652E+00 | -0.5820328E-01 |
| 105 | 0.000060 | 2.890864 | -0.000046 | 0.5581557E-02 | 0.2232512E-01 | 0.6896757E-03 | 0.5420985E+00 | 0.2505124E+01 | 0.4225121E-02 | -0.2868961E-02 | 0.1356160E-02 |
| 106 | -0.539330 | 1.725191 | 1.733689 | 0.4819271E-01 | 0.1978238E+00 | 0.9453071E-01 | 0.2223157E+01 | 0.1120601E-01 | 0.5129536E-01 | -0.5313477E-01 | -0.1839406E-02 |
| 107 | 0.861407 | 1.978947 | -3.002903 | 0.1486760E+00 | 0.5845273E+00 | 0.1175951E+01 | 0.4918996E+01 | 0.4443675E-01 | 0.2172249E+00 | -0.2883179E+00 | -0.7109304E-01 |
| 108 | -0.859693 | 2.984545 | 2.000299 | 0.1412196E+00 | 0.5557589E+00 | 0.1052048E+01 | 0.4748447E+01 | 0.3435890E-01 | 0.2025845E+00 | -0.2662292E+00 | -0.6364475E-01 |
| 110 | 0.050277 | -0.046843 | 2.893953 | 0.5461796E-02 | 0.2191161E-01 | 0.6526488E-03 | 0.5327189E+00 | 0.3732823E+01 | 0.4138298E-02 | -0.2798694E-02 | 0.1339604E-02 |
| 111 | -0.469909 | -0.462849 | -0.470577 | 0.1868953E+00 | 0.5179897E+00 | 0.1396280E+01 | 0.8127483E+01 | 0.7684849E-04 | 0.2617463E+00 | -0.3939952E+00 | -0.1322489E+00 |
| 117 | -0.561180 | 1.795080 | -2.778129 | 0.1403887E+00 | 0.5924360E+00 | 0.1108926E+01 | 0.4410882E+01 | 0.8820822E-02 | 0.2076212E+00 | -0.2671335E+00 | -0.5951224E-01 |
| 120 | -0.861334 | 1.979172 | 3.002787 | 0.1486735E+00 | 0.5845185E+00 | 0.1175908E+01 | 0.4918933E+01 | 0.4443589E-01 | 0.2172200E+00 | -0.2883105E+00 | -0.7109042E-01 |
| 122 | -0.857770 | -1.978989 | -2.994580 | 0.1409259E+00 | 0.5553961E+00 | 0.1047549E+01 | 0.4735089E+01 | 0.3532603E-01 | 0.2021431E+00 | -0.2654372E+00 | -0.6329408E-01 |
| 123 | -0.528070 | -1.716648 | -1.734572 | 0.4676312E-01 | 0.1911631E+00 | 0.8754804E-01 | 0.2188004E+01 | 0.1112753E-01 | 0.4928825E-01 | -0.5078573E-01 | -0.1497480E-02 |
| 124 | -0.567447 | -1.792710 | 2.786180 | 0.1489784E+00 | 0.6248705E+00 | 0.1251824E+01 | 0.4617023E+01 | 0.1242900E-01 | 0.2243551E+00 | -0.2924926E+00 | -0.6813750E-01 |
| 128 | -0.050223 | -0.046912 | -2.893936 | 0.5461839E-02 | 0.2191166E-01 | 0.6526911E-03 | 0.5327246E+00 | 0.3728101E+01 | 0.4138313E-02 | -0.2798712E-02 | 0.1339602E-02 |
| 129 | 0.469903 | -0.462842 | 0.470615 | 0.1868942E+00 | 0.5179814E+00 | 0.1396247E+01 | 0.8127532E+01 | 0.7706632E-04 | 0.2617432E+00 | -0.3939910E+00 | -0.1322478E+00 |
| 131 | 0.055056 | 3.185193 | 3.217223 | 0.2531989E+00 | 0.9216476E+00 | 0.3461630E+01 | 0.7576777E+01 | 0.1270639E-02 | 0.4445712E+00 | -0.6587305E+00 | -0.2141593E+00 |
| 133 | 0.539397 | 1.725040 | -1.733800 | 0.4818943E-01 | 0.1978059E+00 | 0.9451244E-01 | 0.2223106E+01 | 0.1120419E-01 | 0.5129030E-01 | -0.5312912E-01 | -0.1838817E-02 |
| 134 | 0.561220 | 1.795230 | 2.778034 | 0.1403597E+00 | 0.5923074E+00 | 0.1108417E+01 | 0.4410317E+01 | 0.8819685E-02 | 0.2075622E+00 | -0.2670476E+00 | -0.5948536E-01 |
| 135 | 0.567375 | -1.792881 | -2.786057 | 0.1489822E+00 | 0.6248915E+00 | 0.1251911E+01 | 0.4617065E+01 | 0.1242651E-01 | 0.2243638E+00 | -0.2925047E+00 | -0.6814090E-01 |
| 137 | 0.528020 | -1.716571 | 1.734701 | 0.4676192E-01 | 0.1911572E+00 | 0.8754161E-01 | 0.2187979E+01 | 0.1112966E-01 | 0.4928653E-01 | -0.5078376E-01 | -0.1497227E-02 |
| 138 | 0.857700 | -1.978868 | 2.994723 | 0.1409503E+00 | 0.5554998E+00 | 0.1047964E+01 | 0.4735571E+01 | 0.3534373E-01 | 0.2021920E+00 | -0.2655091E+00 | -0.6331705E-01 |
| 139 | 0.845682 | -2.979499 | 1.996322 | 0.1355967E+00 | 0.5346375E+00 | 0.9627259E+00 | 0.4612844E+01 | 0.2893242E-01 | 0.1918646E+00 | -0.2500697E+00 | -0.5820518E-01 |
| 142 | -0.471047 | 0.481984 | 0.470157 | 0.1884014E+00 | 0.5247081E+00 | 0.1425568E+01 | 0.8131464E+01 | 0.2108236E-02 | 0.2652283E+00 | -0.3992795E+00 | -0.1340512E+00 |
| 143 | 1.718535 | 1.736683 | -0.529194 | 0.4838876E-01 | 0.1982220E+00 | 0.9527274E-01 | 0.2233755E+01 | 0.1097269E-01 | 0.5148614E-01 | -0.5341677E-01 | -0.1930638E-02 |
| 144 | 2.982130 | 1.999399 | -0.853063 | 0.1361788E+00 | 0.5342254E+00 | 0.9692181E+00 | 0.4649481E+01 | 0.3099014E-01 | 0.1925322E+00 | -0.2515080E+00 | -0.5897583E-01 |
| 145 | 1.825715 | -0.556007 | -2.773177 | 0.1235791E+00 | 0.5175949E+00 | 0.8210234E+00 | 0.4081922E+01 | 0.4548700E-02 | 0.1742984E+00 | -0.2191981E+00 | -0.4489967E-01 |
| 146 | 1.730602 | -0.531690 | 1.722752 | 0.4731356E-01 | 0.1938458E+00 | 0.9024616E-01 | 0.2200220E+01 | 0.1105001E-01 | 0.5007862E-01 | -0.5169578E-01 | -0.1617159E-02 |
| 147 | 2.770458 | -1.819016 | -0.559374 | 0.1365793E+00 | 0.5727554E+00 | 0.1038388E+01 | 0.4357980E+01 | 0.1090943E-01 | 0.1994616E+00 | -0.2557344E+00 | -0.5627275E-01 |
| 148 | 2.987199 | -1.995628 | 0.851765 | 0.1418234E+00 | 0.5589075E+00 | 0.1062184E+01 | 0.4755391E+01 | 0.3501654E-01 | 0.2038939E+00 | -0.2680609E+00 | -0.6416702E-01 |
| 149 | 1.749545 | 0.537538 | -1.728029 | 0.4214606E-01 | 0.1790534E+00 | 0.7352840E-01 | 0.1964381E+01 | 0.9037517E-02 | 0.4449760E-01 | -0.4423186E-01 | 0.2657381E-03 |
| 150 | 1.812085 | 0.560160 | 2.766719 | 0.1414444E+00 | 0.5965576E+00 | 0.1126776E+01 | 0.4435445E+01 | 0.7832763E-02 | 0.2096762E+00 | -0.2702130E+00 | -0.6053682E-01 |
| 151 | 1.721824 | -1.733103 | 0.537835 | 0.4663661E-01 | 0.1910103E+00 | 0.8709435E-01 | 0.2179890E+01 | 0.1225490E-01 | 0.4918428E-01 | -0.5061598E-01 | -0.1431705E-02 |
| 152 | 2.007505 | 0.843857 | -2.985510 | 0.1247287E+00 | 0.4865211E+00 | 0.7837903E+00 | 0.4410169E+01 | 0.3976338E-01 | 0.1704885E+00 | -0.2193468E+00 | -0.4885826E-01 |
| 154 | 3.002190 | 0.855127 | -1.991396 | 0.1362845E+00 | 0.5340385E+00 | 0.9557519E+00 | 0.4657124E+01 | 0.5437096E-01 | 0.1926349E+00 | -0.2517602E+00 | -0.5912527E-01 |
| 156 | 1.999059 | -0.854090 | 2.984025 | 0.1421078E+00 | 0.5602025E+00 | 0.1067294E+01 | 0.4760268E+01 | 0.3548568E-01 | 0.2044802E+00 | -0.2689097E+00 | -0.6442954E-01 |
| 157 | 1.979824 | 2.994822 | -0.857687 | 0.1413913E+00 | 0.5576735E+00 | 0.1056259E+01 | 0.4741740E+01 | 0.3713129E-01 | 0.2031265E+00 | -0.2668347E+00 | -0.6370815E-01 |
| 159 | 3.188790 | -3.219347 | -0.055707 | 0.2535590E+00 | 0.9197407E+00 | 0.3462777E+01 | 0.7610493E+01 | 0.1285013E-02 | 0.4449435E+00 | -0.6599517E+00 | -0.2150083E+00 |
| 160 | 0.471091 | 0.481929 | -0.470177 | 0.1884012E+00 | 0.5247080E+00 | 0.1425567E+01 | 0.8131454E+01 | 0.2108337E-02 | 0.2652279E+00 | -0.3992789E+00 | -0.1340509E+00 |
| 161 | 2.766946 | 1.806506 | 0.557593 | 0.1413287E+00 | 0.5954845E+00 | 0.1123564E+01 | 0.4437378E+01 | 0.7549474E-02 | 0.2093470E+00 | -0.2698229E+00 | -0.6047587E-01 |
| 162 | 2.995519 | -0.855489 | 1.976535 | 0.1413091E+00 | 0.5570951E+00 | 0.1054194E+01 | 0.4742064E+01 | 0.3500976E-01 | 0.2029234E+00 | -0.2665730E+00 | -0.6364960E-01 |
| 163 | 3.183484 | 3.210805 | 0.069806 | 0.2531368E+00 | 0.9215184E+00 | 0.3459936E+01 | 0.7574744E+01 | 0.1235961E-02 | 0.4444308E+00 | -0.6584820E+00 | -0.2140512E+00 |
| 164 | 1.790724 | 2.778391 | 0.567317 | 0.1459216E+00 | 0.6152914E+00 | 0.1203727E+01 | 0.4529652E+01 | 0.9145459E-02 | 0.2186759E+00 | -0.2835289E+00 | -0.6485305E-01 |
| 165 | -2.995597 | -0.855500 | -1.976463 | 0.1413404E+00 | 0.5572203E+00 | 0.1054712E+01 | 0.4742747E+01 | 0.3503463E-01 | 0.2029848E+00 | -0.2666646E+00 | -0.6367977E-01 |
| 166 | -2.766900 | 1.806619 | -0.557736 | 0.1413465E+00 | 0.5955613E+00 | 0.1123873E+01 | 0.4437738E+01 | 0.7550261E-02 | 0.2093829E+00 | -0.2698755E+00 | -0.6049261E-01 |
| 167 | -2.788461 | -0.567329 | 1.809266 | 0.1351301E+00 | 0.5696660E+00 | 0.1002469E+01 | 0.4304407E+01 | 0.1618332E-01 | 0.1971141E+00 | -0.2518117E+00 | -0.5469758E-01 |
| 168 | -1.718454 | 1.736801 | 0.529070 | 0.4838363E-01 | 0.1981959E+00 | 0.9524545E-01 | 0.2233655E+01 | 0.1096869E-01 | 0.5147852E-01 | -0.5340808E-01 | -0.1929557E-02 |
| 169 | -1.797729 | -2.779599 | 0.561754 | 0.1409671E+00 | 0.5947484E+00 | 0.1118310E+01 | 0.4423945E+01 | 0.9332704E-02 | 0.2087553E+00 | -0.2688236E+00 | -0.6006823E-01 |
| 170 | -1.790592 | 2.778465 | -0.567482 | 0.1459315E+00 | 0.6153336E+00 | 0.1203905E+01 | 0.4529854E+01 | 0.9144417E-02 | 0.2186961E+00 | -0.2835587E+00 | -0.6486267E-01 |
| 171 | -0.565077 | -2.764432 | 1.813503 | 0.1403507E+00 | 0.5918246E+00 | 0.1108351E+01 | 0.4413448E+01 | 0.7734363E-02 | 0.2074702E+00 | -0.2669843E+00 | -0.5951407E-01 |
| 172 | -0.551442 | 2.766889 | -1.812461 | 0.1349877E+00 | 0.5683234E+00 | 0.1015775E+01 | 0.4306996E+01 | 0.9144004E-02 | 0.1967108E+00 | -0.2513408E+00 | -0.5462999E-01 |
| 173 | 0.070562 | -3.183807 | -3.216355 | 0.2533866E+00 | 0.9191564E+00 | 0.3457884E+01 | 0.7606704E+01 | 0.1631838E-02 | 0.4445157E+00 | -0.6592422E+00 | -0.2147266E+00 |
| 174 | -0.070643 | -3.183642 | 3.216571 | 0.2533818E+00 | 0.9191359E+00 | 0.3457714E+01 | 0.7606633E+01 | 0.1633573E-02 | 0.4445031E+00 | -0.6592221E+00 | -0.2147191E+00 |
| 175 | 0.564957 | -2.764527 | -1.813296 | 0.1403753E+00 | 0.5919311E+00 | 0.1108778E+01 | 0.4413940E+01 | 0.7731002E-02 | 0.2075197E+00 | -0.2670566E+00 | -0.5953692E-01 |
| 176 | 0.859801 | 2.984358 | -2.000487 | 0.1411948E+00 | 0.5556553E+00 | 0.1051630E+01 | 0.4747941E+01 | 0.3433245E-01 | 0.2025350E+00 | -0.2661562E+00 | -0.6362117E-01 |
| 177 | 0.551559 | 2.766965 | 1.812312 | 0.1349965E+00 | 0.5683697E+00 | 0.1015937E+01 | 0.4307113E+01 | 0.9140767E-02 | 0.1967296E+00 | -0.2513669E+00 | -0.5463722E-01 |
| 178 | 1.797611 | -2.779661 | -0.561546 | 0.1409464E+00 | 0.5946609E+00 | 0.1117959E+01 | 0.4423511E+01 | 0.9327092E-02 | 0.2087139E+00 | -0.2687625E+00 | -0.6004864E-01 |
| 179 | 1.979250 | -2.996942 | 0.861030 | 0.1468995E+00 | 0.5795787E+00 | 0.1147970E+01 | 0.4862594E+01 | 0.4021240E-01 | 0.2140238E+00 | -0.2831529E+00 | -0.6912911E-01 |
| 180 | 2.788454 | -0.567589 | -1.809265 | 0.1351308E+00 | 0.5696719E+00 | 0.1002485E+01 | 0.4304399E+01 | 0.1618406E-01 | 0.1971159E+00 | -0.2518139E+00 | -0.5469797E-01 |
| 181 | 2.895266 | -0.037096 | 0.018008 | 0.5435823E-02 | 0.2180543E-01 | 0.6514811E-03 | 0.5310768E+00 | 0.3170925E+01 | 0.4116754E-02 | -0.2782149E-02 | 0.1334604E-02 |
| 182 | 3.223513 | -0.066459 | -3.186078 | 0.2429131E+00 | 0.8634541E+00 | 0.3116685E+01 | 0.7547308E+01 | 0.3821147E-03 | 0.4154405E+00 | -0.6150174E+00 | -0.1995769E+00 |
| 183 | 3.212943 | 0.065673 | 3.187721 | 0.2536039E+00 | 0.9206896E+00 | 0.3465525E+01 | 0.7604894E+01 | 0.1103436E-02 | 0.4451877E+00 | -0.6602030E+00 | -0.2150153E+00 |
| 184 | 2.778894 | 0.560723 | 1.791212 | 0.1404019E+00 | 0.5910679E+00 | 0.1105995E+01 | 0.4421785E+01 | 0.8068960E-02 | 0.2074103E+00 | -0.2670536E+00 | -0.5964330E-01 |
| 185 | -0.054967 | 3.184974 | -3.217434 | 0.2531935E+00 | 0.9216204E+00 | 0.3461428E+01 | 0.7576734E+01 | 0.1270128E-02 | 0.4445564E+00 | -0.6587077E+00 | -0.2141513E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -0.528715 | 1.665612 | -0.533947 | 0.9193024E-02 | 0.3568229E-01 | 0.1032315E-02 | 0.7790963E+00 | -0.1464534E+01 | 0.7105379E-02 | -0.5290186E-02 | 0.1815193E-02 |
| 56 | 1.665247 | -0.526771 | -0.542078 | 0.8688175E-02 | 0.3369854E-01 | 0.9243981E-03 | 0.7508440E+00 | -0.1469021E+01 | 0.6670688E-02 | -0.4916741E-02 | 0.1753947E-02 |
| 60 | -2.888731 | 0.178404 | 0.198767 | 0.5364238E-02 | 0.2231387E-01 | 0.5318748E-03 | 0.5076352E+00 | -0.2286216E+01 | 0.4190949E-02 | -0.2803431E-02 | 0.1387518E-02 |
| 67 | -2.167637 | 1.094943 | 1.366341 | 0.2809933E-01 | 0.1140496E+00 | 0.1787204E-01 | 0.1569204E+01 | -0.4236663E+01 | 0.2646522E-01 | -0.2441805E-01 | 0.2047173E-02 |
| 69 | -1.220671 | 2.176085 | 1.235880 | 0.2956963E-01 | 0.1220428E+00 | 0.2191744E-01 | 0.1596531E+01 | -0.9255691E+01 | 0.2845902E-01 | -0.2640733E-01 | 0.2051687E-02 |
| 70 | -1.665243 | -0.526632 | 0.542103 | 0.8688703E-02 | 0.3370073E-01 | 0.9245299E-03 | 0.7508711E+00 | -0.1469036E+01 | 0.6671160E-02 | -0.4917137E-02 | 0.1754023E-02 |
| 72 | -0.156497 | -2.883072 | -0.156764 | 0.5402326E-02 | 0.2224667E-01 | 0.5595458E-03 | 0.5152081E+00 | -0.2952672E+01 | 0.4185349E-02 | -0.2809029E-02 | 0.1376320E-02 |
| 73 | -2.169826 | -1.236745 | -1.210196 | 0.2907697E-01 | 0.1195297E+00 | 0.2101779E-01 | 0.1585085E+01 | -0.9233351E+01 | 0.2781598E-01 | -0.2574954E-01 | 0.2066446E-02 |
| 74 | -2.891669 | -0.157071 | -0.139005 | 0.5420900E-02 | 0.2221409E-01 | 0.5710913E-03 | 0.5189238E+00 | -0.3418787E+01 | 0.4182658E-02 | -0.2811793E-02 | 0.1370865E-02 |
| 75 | -1.744160 | -1.735317 | 1.752316 | 0.1228524E-01 | 0.6218935E-01 | 0.2568440E-02 | 0.7247750E+00 | -0.1246999E+01 | 0.1224294E-01 | -0.8938552E-02 | 0.3304392E-02 |
| 76 | -1.657240 | 0.532823 | -0.531990 | 0.9091341E-02 | 0.3532210E-01 | 0.1008555E-02 | 0.7725854E+00 | -0.1461021E+01 | 0.7024073E-02 | -0.5217620E-02 | 0.1806453E-02 |
| 80 | -1.180437 | -2.165726 | -1.269789 | 0.2906210E-01 | 0.1193274E+00 | 0.2088031E-01 | 0.1586419E+01 | -0.8638358E+01 | 0.2777554E-01 | -0.2571922E-01 | 0.2056314E-02 |
| 81 | -0.188604 | 0.187248 | 2.894342 | 0.5372544E-02 | 0.2231288E-01 | 0.5249228E-03 | 0.5089686E+00 | -0.2179831E+01 | 0.4192002E-02 | -0.2805786E-02 | 0.1386217E-02 |
| 82 | 0.148115 | -0.143524 | 2.887937 | 0.5453593E-02 | 0.2229690E-01 | 0.5869775E-03 | 0.5222037E+00 | -0.4088835E+01 | 0.4201297E-02 | -0.2828369E-02 | 0.1372928E-02 |
| 83 | 1.220465 | 2.175941 | -1.236329 | 0.2956992E-01 | 0.1220434E+00 | 0.2191740E-01 | 0.1596550E+01 | -0.9253194E+01 | 0.2845925E-01 | -0.2640764E-01 | 0.2051602E-02 |
| 86 | -1.742040 | 1.738728 | -1.733966 | 0.1241102E-01 | 0.6277964E-01 | 0.2614790E-02 | 0.7302532E+00 | -0.1242489E+01 | 0.1237348E-01 | -0.9052056E-02 | 0.3321427E-02 |
| 88 | -0.532893 | 0.539493 | -1.655154 | 0.9039289E-02 | 0.3509558E-01 | 0.9978352E-03 | 0.7701662E+00 | -0.1463514E+01 | 0.6975491E-02 | -0.5177085E-02 | 0.1798406E-02 |
| 89 | 0.532439 | -1.656311 | -0.530718 | 0.8901885E-02 | 0.3472667E-01 | 0.9678393E-03 | 0.7587291E+00 | -0.1452596E+01 | 0.6885616E-02 | -0.5089566E-02 | 0.1796050E-02 |
| 90 | -1.215676 | -1.236680 | -2.168793 | 0.2916708E-01 | 0.1199804E+00 | 0.2120956E-01 | 0.1587296E+01 | -0.9510808E+01 | 0.2793191E-01 | -0.2586873E-01 | 0.2063183E-02 |
| 92 | -0.532510 | -1.656294 | 0.530863 | 0.8900906E-02 | 0.3472214E-01 | 0.9675636E-03 | 0.7586889E+00 | -0.1452568E+01 | 0.6884660E-02 | -0.5088786E-02 | 0.1795874E-02 |
| 96 | -0.148200 | -0.143721 | -2.887910 | 0.5453603E-02 | 0.2229734E-01 | 0.5869264E-03 | 0.5221950E+00 | -0.4083835E+01 | 0.4201371E-02 | -0.2828408E-02 | 0.1372963E-02 |
| 97 | 0.528825 | 1.665601 | 0.533852 | 0.9193248E-02 | 0.3568344E-01 | 0.1032385E-02 | 0.7791029E+00 | -0.1464538E+01 | 0.7105617E-02 | -0.5290375E-02 | 0.1815242E-02 |
| 98 | -0.543309 | -0.516786 | 1.667039 | 0.8747747E-02 | 0.3394132E-01 | 0.9367385E-03 | 0.7540117E+00 | -0.1467723E+01 | 0.6723227E-02 | -0.4961123E-02 | 0.1762104E-02 |
| 101 | 0.156356 | -2.883087 | 0.157000 | 0.5402261E-02 | 0.2224675E-01 | 0.5594925E-03 | 0.5151961E+00 | -0.2950855E+01 | 0.4185351E-02 | -0.2809015E-02 | 0.1376336E-02 |
| 103 | -0.177121 | 2.882503 | 0.178542 | 0.5534585E-02 | 0.2284046E-01 | 0.5695820E-03 | 0.5224566E+00 | -0.2507255E+01 | 0.4303957E-02 | -0.2897800E-02 | 0.1406157E-02 |
| 104 | 0.177297 | 2.882486 | -0.178693 | 0.5534545E-02 | 0.2284027E-01 | 0.5695480E-03 | 0.5224544E+00 | -0.2506751E+01 | 0.4303921E-02 | -0.2897773E-02 | 0.1406148E-02 |
| 113 | 1.180323 | -2.165703 | 1.269931 | 0.2906260E-01 | 0.1193307E+00 | 0.2088169E-01 | 0.1586421E+01 | -0.8640023E+01 | 0.2777632E-01 | -0.2571995E-01 | 0.2056364E-02 |
| 116 | 2.169776 | -1.236595 | 1.210461 | 0.2907800E-01 | 0.1195365E+00 | 0.2102078E-01 | 0.1585089E+01 | -0.9239015E+01 | 0.2781758E-01 | -0.2575104E-01 | 0.2066544E-02 |
| 118 | 0.543285 | -0.516899 | -1.667000 | 0.8747960E-02 | 0.3394252E-01 | 0.9368002E-03 | 0.7540156E+00 | -0.1467717E+01 | 0.6723470E-02 | -0.4961310E-02 | 0.1762161E-02 |
| 119 | 1.742102 | 1.738715 | 1.733898 | 0.1241136E-01 | 0.6278210E-01 | 0.2614991E-02 | 0.7302579E+00 | -0.1242484E+01 | 0.1237398E-01 | -0.9052435E-02 | 0.3321545E-02 |
| 121 | 1.215722 | -1.236514 | 2.168879 | 0.2916756E-01 | 0.1199833E+00 | 0.2121086E-01 | 0.1587301E+01 | -0.9513543E+01 | 0.2793261E-01 | -0.2586940E-01 | 0.2063208E-02 |
| 125 | 0.532912 | 0.539568 | 1.655148 | 0.9039326E-02 | 0.3509586E-01 | 0.9978319E-03 | 0.7701655E+00 | -0.1463492E+01 | 0.6975544E-02 | -0.5177123E-02 | 0.1798421E-02 |
| 126 | 0.188593 | 0.187085 | -2.894327 | 0.5372639E-02 | 0.2231331E-01 | 0.5249631E-03 | 0.5089736E+00 | -0.2180097E+01 | 0.4192089E-02 | -0.2805850E-02 | 0.1386239E-02 |
| 130 | 1.397981 | 1.064268 | -2.165535 | 0.2773634E-01 | 0.1115287E+00 | 0.1635265E-01 | 0.1570272E+01 | -0.3287782E+01 | 0.2588523E-01 | -0.2388827E-01 | 0.1996960E-02 |
| 132 | -1.397910 | 1.064468 | 2.165483 | 0.2773613E-01 | 0.1115273E+00 | 0.1635209E-01 | 0.1570273E+01 | -0.3287665E+01 | 0.2588489E-01 | -0.2388796E-01 | 0.1996929E-02 |
| 136 | 1.744074 | -1.735479 | -1.752226 | 0.1228558E-01 | 0.6219166E-01 | 0.2568638E-02 | 0.7247817E+00 | -0.1247006E+01 | 0.1224342E-01 | -0.8938919E-02 | 0.3304498E-02 |
| 140 | 1.657244 | 0.532766 | 0.531945 | 0.9092334E-02 | 0.3532658E-01 | 0.1008823E-02 | 0.7726282E+00 | -0.1461035E+01 | 0.7025026E-02 | -0.5218407E-02 | 0.1806619E-02 |
| 153 | 2.167711 | 1.094723 | -1.366426 | 0.2809947E-01 | 0.1140494E+00 | 0.1787117E-01 | 0.1569220E+01 | -0.4235294E+01 | 0.2646526E-01 | -0.2441816E-01 | 0.2047093E-02 |
| 155 | 2.891634 | -0.157191 | 0.138934 | 0.5420644E-02 | 0.2221274E-01 | 0.5710635E-03 | 0.5189146E+00 | -0.3420907E+01 | 0.4182394E-02 | -0.2811604E-02 | 0.1370790E-02 |
| 158 | 2.888720 | 0.178187 | -0.198775 | 0.5363982E-02 | 0.2231258E-01 | 0.5318266E-03 | 0.5076240E+00 | -0.2286464E+01 | 0.4190698E-02 | -0.2803249E-02 | 0.1387449E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 78 | -2.318727 | -0.001985 | 0.019215 | 0.4724823E-02 | 0.1929260E-01 | 0.1787232E-03 | 0.4751873E+00 | -0.3124245E+00 | 0.3597417E-02 | -0.2371684E-02 | 0.1225734E-02 |
| 85 | -1.115191 | -1.091577 | 1.113709 | 0.5209113E-02 | 0.2021277E-01 | 0.1485607E-03 | 0.5336547E+00 | -0.5521793E-01 | 0.3818238E-02 | -0.2583284E-02 | 0.1234954E-02 |
| 100 | -0.000058 | -2.316191 | 0.000118 | 0.4742006E-02 | 0.1938651E-01 | 0.1801600E-03 | 0.4757555E+00 | -0.2799825E+00 | 0.3615386E-02 | -0.2384145E-02 | 0.1231241E-02 |
| 102 | 0.000075 | 2.326466 | -0.000071 | 0.4893494E-02 | 0.1994412E-01 | 0.1930563E-03 | 0.4873377E+00 | -0.3006346E+00 | 0.3729000E-02 | -0.2471970E-02 | 0.1257030E-02 |
| 109 | 1.109122 | 1.108452 | 1.110226 | 0.5405209E-02 | 0.2099442E-01 | 0.1591377E-03 | 0.5464243E+00 | -0.2979675E-01 | 0.3977065E-02 | -0.2705524E-02 | 0.1271541E-02 |
| 112 | 1.115184 | -1.091646 | -1.113638 | 0.5209210E-02 | 0.2021342E-01 | 0.1485704E-03 | 0.5336540E+00 | -0.5507615E-01 | 0.3818361E-02 | -0.2583367E-02 | 0.1234995E-02 |
| 114 | 0.017936 | 0.014316 | -2.317758 | 0.4737495E-02 | 0.1931568E-01 | 0.1788503E-03 | 0.4767430E+00 | -0.3301495E+00 | 0.3602973E-02 | -0.2377025E-02 | 0.1225948E-02 |
| 115 | -1.109105 | 1.108436 | -1.110256 | 0.5404996E-02 | 0.2099332E-01 | 0.1591219E-03 | 0.5464171E+00 | -0.2997731E-01 | 0.3976850E-02 | -0.2705369E-02 | 0.1271480E-02 |
| 127 | -0.017960 | 0.014447 | 2.317778 | 0.4737444E-02 | 0.1931540E-01 | 0.1788449E-03 | 0.4767417E+00 | -0.3301897E+00 | 0.3602918E-02 | -0.2376987E-02 | 0.1225931E-02 |
| 141 | 2.318765 | -0.002145 | -0.019256 | 0.4724777E-02 | 0.1929249E-01 | 0.1787327E-03 | 0.4751825E+00 | -0.3123916E+00 | 0.3597392E-02 | -0.2371662E-02 | 0.1225730E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 137 | 1 | 13 | 2.395243 | 2.396967 | 30 |
| 2 | 124 | 1 | 24 | 1.915040 | 1.915496 | 27 |
| 3 | 171 | 1 | 26 | 1.937756 | 1.938136 | 27 |
| 4 | 138 | 1 | 33 | 1.948203 | 1.948890 | 28 |
| 5 | 139 | 1 | 39 | 1.963673 | 1.964364 | 26 |
| 6 | 174 | 1 | 41 | 1.723373 | 1.723377 | 22 |
| 7 | 123 | 2 | 14 | 2.395232 | 2.396960 | 30 |
| 8 | 135 | 2 | 21 | 1.915028 | 1.915486 | 27 |
| 9 | 175 | 2 | 28 | 1.937686 | 1.938067 | 27 |
| 10 | 122 | 2 | 36 | 1.948273 | 1.948960 | 27 |
| 11 | 99 | 2 | 37 | 1.963678 | 1.964369 | 28 |
| 12 | 173 | 2 | 42 | 1.723365 | 1.723370 | 25 |
| 13 | 133 | 3 | 15 | 2.381846 | 2.383603 | 30 |
| 14 | 117 | 3 | 23 | 1.937407 | 1.937817 | 28 |
| 15 | 172 | 3 | 25 | 1.953395 | 1.953790 | 28 |
| 16 | 107 | 3 | 34 | 1.927710 | 1.928377 | 28 |
| 17 | 176 | 3 | 40 | 1.947820 | 1.948492 | 29 |
| 18 | 185 | 3 | 43 | 1.723574 | 1.723578 | 22 |
| 19 | 106 | 4 | 16 | 2.381813 | 2.383572 | 32 |
| 20 | 134 | 4 | 22 | 1.937489 | 1.937900 | 28 |
| 21 | 177 | 4 | 27 | 1.953367 | 1.953764 | 29 |
| 22 | 120 | 4 | 35 | 1.927717 | 1.928384 | 28 |
| 23 | 108 | 4 | 38 | 1.947748 | 1.948420 | 27 |
| 24 | 131 | 4 | 44 | 1.723565 | 1.723571 | 25 |
| 25 | 151 | 5 | 13 | 2.395968 | 2.397695 | 27 |
| 26 | 147 | 5 | 18 | 1.949177 | 1.949603 | 28 |
| 27 | 178 | 5 | 28 | 1.935848 | 1.936260 | 28 |
| 28 | 148 | 5 | 29 | 1.945733 | 1.946415 | 29 |
| 29 | 179 | 5 | 39 | 1.931672 | 1.932347 | 27 |
| 30 | 159 | 5 | 45 | 1.723093 | 1.723096 | 21 |
| 31 | 143 | 6 | 15 | 2.380611 | 2.382343 | 31 |
| 32 | 161 | 6 | 20 | 1.935177 | 1.935576 | 27 |
| 33 | 164 | 6 | 27 | 1.922583 | 1.922994 | 26 |
| 34 | 144 | 6 | 31 | 1.962971 | 1.963646 | 27 |
| 35 | 157 | 6 | 40 | 1.947040 | 1.947727 | 25 |
| 36 | 163 | 6 | 46 | 1.723677 | 1.723681 | 23 |
| 37 | 168 | 7 | 16 | 2.380659 | 2.382353 | 27 |
| 38 | 166 | 7 | 19 | 1.935127 | 1.935526 | 25 |
| 39 | 170 | 7 | 25 | 1.922556 | 1.922968 | 27 |
| 40 | 68 | 7 | 32 | 1.962981 | 1.963657 | 26 |
| 41 | 94 | 7 | 38 | 1.947102 | 1.947791 | 28 |
| 42 | 57 | 7 | 47 | 1.723683 | 1.723688 | 22 |
| 43 | 84 | 8 | 14 | 2.395975 | 2.397731 | 30 |
| 44 | 71 | 8 | 17 | 1.949183 | 1.949611 | 27 |
| 45 | 169 | 8 | 26 | 1.935791 | 1.936203 | 27 |
| 46 | 66 | 8 | 30 | 1.945809 | 1.946490 | 27 |
| 47 | 79 | 8 | 37 | 1.931672 | 1.932346 | 28 |
| 48 | 65 | 8 | 48 | 1.723093 | 1.723096 | 23 |
| 49 | 54 | 9 | 14 | 2.390319 | 2.392036 | 30 |
| 50 | 77 | 9 | 19 | 1.937790 | 1.938201 | 27 |
| 51 | 87 | 9 | 23 | 1.934772 | 1.935175 | 27 |
| 52 | 165 | 9 | 30 | 1.947047 | 1.947738 | 25 |
| 53 | 93 | 9 | 36 | 1.944947 | 1.945626 | 27 |
| 54 | 58 | 9 | 49 | 1.723027 | 1.723030 | 22 |
| 55 | 63 | 10 | 16 | 2.417071 | 2.418634 | 31 |
| 56 | 167 | 10 | 17 | 1.928557 | 1.929093 | 25 |
| 57 | 95 | 10 | 24 | 1.965190 | 1.965726 | 29 |
| 58 | 64 | 10 | 32 | 1.938001 | 1.938830 | 26 |
| 59 | 62 | 10 | 35 | 1.974400 | 1.975268 | 28 |
| 60 | 61 | 10 | 50 | 1.712317 | 1.712332 | 23 |
| 61 | 146 | 11 | 13 | 2.390301 | 2.392014 | 31 |
| 62 | 184 | 11 | 20 | 1.937734 | 1.938145 | 28 |
| 63 | 150 | 11 | 22 | 1.934687 | 1.935089 | 26 |
| 64 | 162 | 11 | 29 | 1.947136 | 1.947827 | 25 |
| 65 | 156 | 11 | 33 | 1.944999 | 1.945676 | 25 |
| 66 | 183 | 11 | 51 | 1.723031 | 1.723037 | 23 |
| 67 | 149 | 12 | 15 | 2.417072 | 2.418635 | 31 |
| 68 | 180 | 12 | 18 | 1.928555 | 1.929089 | 28 |
| 69 | 145 | 12 | 21 | 1.965190 | 1.965727 | 28 |
| 70 | 154 | 12 | 31 | 1.938003 | 1.938829 | 26 |
| 71 | 152 | 12 | 34 | 1.974402 | 1.975268 | 25 |
| 72 | 182 | 12 | 52 | 1.712316 | 1.712331 | 24 |
| 73 | 129 | 13 | 53 | 1.695709 | 1.695712 | 23 |
| 74 | 111 | 14 | 53 | 1.695706 | 1.695708 | 25 |
| 75 | 160 | 15 | 53 | 1.692304 | 1.692307 | 23 |
| 76 | 142 | 16 | 53 | 1.692304 | 1.692307 | 23 |
| 77 | 59 | 17 | 19 | 3.259284 | 3.269080 | 35 |
| 78 | 181 | 18 | 20 | 3.259319 | 3.269119 | 35 |
| 79 | 128 | 21 | 23 | 3.258367 | 3.270252 | 35 |
| 80 | 110 | 22 | 24 | 3.258376 | 3.270272 | 35 |
| 81 | 105 | 25 | 27 | 3.250289 | 3.259238 | 35 |
| 82 | 91 | 26 | 28 | 3.263108 | 3.272028 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 253778.57 |
| System | 740.87 |
| Elapsed | 256054.32 |
Report data
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