GENERAL INFO
| Title: | /AsMoW As01Mo06W06O40-1H-iso-1453248 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115874 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMo6O40W6 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.05 |
| Elapsed | 2.22 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.49 |
| System | 0.07 |
| Elapsed | 2.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.59 |
| System | 0.07 |
| Elapsed | 2.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.99 |
| System | 0.07 |
| Elapsed | 1.89 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.66 |
| System | 0.10 |
| Elapsed | 3.20 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -384.3692 | eV |
| Kinetic Energy | 410.2801 | eV |
| Coulomb (Steric+OrbInt) Energy | -113.0008 | eV |
| XC Energy | -356.3398 | eV |
| Solvation | -5.0558 | eV |
| Total Bonding Energy | -448.4855 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000080574 |
| Orthogonalized Fragments: | 0.00042868910788 |
| SCF: | 0.00025277014455 |
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 |
|---|---|---|---|
| -4.40497300 | 8.83778317 | -2.64095992 | 10.22178398 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 5.20559886 | -25.72374855 | 8.15658341 | 15.51370624 | -13.63921532 | -20.71930511 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.981504 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.200 | 41.400 | 226.828 | 317.427 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 129.591 | 131.369 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 224.139 | 230.101 | |
| G (kJ.mol-1 // kcal.mol-1) | -43116.1 // -10305 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.097769 | -2.549110 | 2.563734 |
| W | -0.094794 | -2.547185 | -2.554490 |
| W | -0.143076 | 2.542278 | 2.556812 |
| W | 2.552833 | -2.579701 | 0.143043 |
| W | -2.558158 | -0.150204 | -2.544845 |
| W | -2.574551 | 0.089250 | 2.539517 |
| Mo | 0.185584 | 2.497576 | -2.659500 |
| Mo | 2.521272 | 2.562559 | -0.096339 |
| Mo | -2.536800 | 2.524764 | 0.064437 |
| Mo | -2.548339 | -2.601731 | -0.103203 |
| Mo | 2.557026 | -0.102262 | 2.563833 |
| Mo | 2.610607 | 0.057690 | -2.521774 |
| O | 0.960145 | -0.982443 | 0.968277 |
| O | -0.983319 | -0.987720 | -0.991766 |
| O | 0.980093 | 0.969478 | -1.000429 |
| O | -0.999043 | 0.980596 | 0.943385 |
| O | -2.995196 | -1.189647 | 1.160250 |
| O | 3.046864 | -1.165163 | -1.151825 |
| O | -3.038302 | 1.105022 | -1.103031 |
| O | 2.997433 | 1.174128 | 1.130894 |
| O | 1.151156 | -1.133541 | -2.997273 |
| O | 1.153058 | 1.170248 | 2.982204 |
| O | -1.183876 | 1.142660 | -2.952070 |
| O | -1.156993 | -1.167369 | 3.001036 |
| O | -1.225044 | 2.974576 | -1.103887 |
| O | -1.131859 | -3.032531 | 1.161342 |
| O | 1.107691 | 3.005158 | 1.149492 |
| O | 1.179784 | -2.977190 | -1.156324 |
| O | 3.417944 | -1.498478 | 1.496946 |
| O | -3.410434 | -1.555041 | -1.514958 |
| O | 3.376512 | 1.552740 | -1.563625 |
| O | -3.400890 | 1.492960 | 1.497314 |
| O | 1.523370 | -1.511310 | 3.406219 |
| O | 1.519538 | 1.517543 | -3.494868 |
| O | -1.516151 | 1.473857 | 3.411738 |
| O | -1.518578 | -1.524969 | -3.421447 |
| O | -1.483603 | -3.428191 | -1.522095 |
| O | -1.565090 | 3.375051 | 1.520531 |
| O | 1.530911 | -3.416873 | 1.531453 |
| O | 1.439084 | 3.412259 | -1.535702 |
| O | -0.203446 | -3.740203 | 3.768387 |
| O | 0.235743 | -3.736688 | -3.753406 |
| O | -0.236035 | 3.712855 | -3.788843 |
| O | 0.153419 | 3.747476 | 3.748460 |
| O | 3.751631 | -3.770978 | -0.176875 |
| O | 3.689726 | 3.778688 | 0.192995 |
| O | -3.874689 | 3.785399 | -0.241675 |
| O | -3.725607 | -3.800378 | 0.212024 |
| O | -3.768635 | 0.188816 | -3.720717 |
| O | -3.781983 | -0.217696 | 3.725423 |
| O | 3.750603 | 0.229837 | 3.741358 |
| O | 3.783805 | -0.242990 | -3.729553 |
| As | 0.000742 | -0.002253 | -0.026432 |
| H | -3.769755 | 4.462382 | -0.947852 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 81 |
| 3,+1 | 38 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.097769 | -2.549110 | 2.563734 | 0.4361414E+07 |
| 2 | -0.094794 | -2.547185 | -2.554490 | 0.4361414E+07 |
| 3 | -0.143076 | 2.542278 | 2.556812 | 0.4361414E+07 |
| 4 | 2.552833 | -2.579701 | 0.143043 | 0.4361414E+07 |
| 5 | -2.558158 | -0.150204 | -2.544845 | 0.4361414E+07 |
| 6 | -2.574551 | 0.089250 | 2.539517 | 0.4361414E+07 |
| 7 | 0.185584 | 2.497576 | -2.659500 | 0.1240647E+06 |
| 8 | 2.521272 | 2.562559 | -0.096339 | 0.1240647E+06 |
| 9 | -2.536800 | 2.524764 | 0.064437 | 0.1240648E+06 |
| 10 | -2.548339 | -2.601731 | -0.103203 | 0.1240647E+06 |
| 11 | 2.557026 | -0.102262 | 2.563833 | 0.1240647E+06 |
| 12 | 2.610607 | 0.057690 | -2.521774 | 0.1240647E+06 |
| 13 | 0.960145 | -0.982443 | 0.968277 | 0.3190244E+03 |
| 14 | -0.983319 | -0.987720 | -0.991766 | 0.3190170E+03 |
| 15 | 0.980093 | 0.969478 | -1.000429 | 0.3190427E+03 |
| 16 | -0.999043 | 0.980596 | 0.943385 | 0.3190295E+03 |
| 17 | -2.995196 | -1.189647 | 1.160250 | 0.3189464E+03 |
| 18 | 3.046864 | -1.165163 | -1.151825 | 0.3189740E+03 |
| 19 | -3.038302 | 1.105022 | -1.103031 | 0.3189953E+03 |
| 20 | 2.997433 | 1.174128 | 1.130894 | 0.3190299E+03 |
| 21 | 1.151156 | -1.133541 | -2.997273 | 0.3189492E+03 |
| 22 | 1.153058 | 1.170248 | 2.982204 | 0.3189534E+03 |
| 23 | -1.183876 | 1.142660 | -2.952070 | 0.3189326E+03 |
| 24 | -1.156993 | -1.167369 | 3.001036 | 0.3188826E+03 |
| 25 | -1.225044 | 2.974576 | -1.103887 | 0.3191932E+03 |
| 26 | -1.131859 | -3.032531 | 1.161342 | 0.3189481E+03 |
| 27 | 1.107691 | 3.005158 | 1.149492 | 0.3189584E+03 |
| 28 | 1.179784 | -2.977190 | -1.156324 | 0.3188752E+03 |
| 29 | 3.417944 | -1.498478 | 1.496946 | 0.3190578E+03 |
| 30 | -3.410434 | -1.555041 | -1.514958 | 0.3190630E+03 |
| 31 | 3.376512 | 1.552740 | -1.563625 | 0.3191349E+03 |
| 32 | -3.400890 | 1.492960 | 1.497314 | 0.3190911E+03 |
| 33 | 1.523370 | -1.511310 | 3.406219 | 0.3190615E+03 |
| 34 | 1.519538 | 1.517543 | -3.494868 | 0.3191731E+03 |
| 35 | -1.516151 | 1.473857 | 3.411738 | 0.3189886E+03 |
| 36 | -1.518578 | -1.524969 | -3.421447 | 0.3189980E+03 |
| 37 | -1.483603 | -3.428191 | -1.522095 | 0.3190608E+03 |
| 38 | -1.565090 | 3.375051 | 1.520531 | 0.3190773E+03 |
| 39 | 1.530911 | -3.416873 | 1.531453 | 0.3189946E+03 |
| 40 | 1.439084 | 3.412259 | -1.535702 | 0.3191356E+03 |
| 41 | -0.203446 | -3.740203 | 3.768387 | 0.3194278E+03 |
| 42 | 0.235743 | -3.736688 | -3.753406 | 0.3194275E+03 |
| 43 | -0.236035 | 3.712855 | -3.788843 | 0.3195782E+03 |
| 44 | 0.153419 | 3.747476 | 3.748460 | 0.3194323E+03 |
| 45 | 3.751631 | -3.770978 | -0.176875 | 0.3194319E+03 |
| 46 | 3.689726 | 3.778688 | 0.192995 | 0.3195760E+03 |
| 47 | -3.874689 | 3.785399 | -0.241675 | 0.3188123E+03 |
| 48 | -3.725607 | -3.800378 | 0.212024 | 0.3195781E+03 |
| 49 | -3.768635 | 0.188816 | -3.720717 | 0.3194320E+03 |
| 50 | -3.781983 | -0.217696 | 3.725423 | 0.3194354E+03 |
| 51 | 3.750603 | 0.229837 | 3.741358 | 0.3195804E+03 |
| 52 | 3.783805 | -0.242990 | -3.729553 | 0.3195790E+03 |
| 53 | 0.000742 | -0.002253 | -0.026432 | 0.4276079E+05 |
| 54 | -3.769755 | 4.462382 | -0.947852 | 0.4450797E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -1.732413 | -0.558025 | -1.729456 | 0.5024906E-01 | 0.2068551E+00 | 0.1046777E+00 | 0.2279433E+01 | 0.1183306E-01 | 0.5412219E-01 | -0.5653061E-01 | -0.2408422E-02 |
| 57 | -3.178687 | -3.243489 | 0.064757 | 0.2448203E+00 | 0.8685627E+00 | 0.3165493E+01 | 0.7601355E+01 | 0.5359638E-03 | 0.4198544E+00 | -0.6225681E+00 | -0.2027137E+00 |
| 58 | -1.732028 | -1.760323 | -0.539719 | 0.4216636E-01 | 0.1790502E+00 | 0.7346568E-01 | 0.1965992E+01 | 0.8831884E-02 | 0.4450884E-01 | -0.4425513E-01 | 0.2537155E-03 |
| 59 | -2.999686 | 0.835710 | 1.976634 | 0.1461688E+00 | 0.5778835E+00 | 0.1142016E+01 | 0.4836494E+01 | 0.6017857E-01 | 0.2127693E+00 | -0.2810678E+00 | -0.6829845E-01 |
| 62 | -2.981602 | -2.035992 | -0.847493 | 0.1299173E+00 | 0.5086769E+00 | 0.8609153E+00 | 0.4514568E+01 | 0.4485959E-01 | 0.1804652E+00 | -0.2337611E+00 | -0.5329595E-01 |
| 65 | -2.766108 | -1.852662 | 0.562830 | 0.1291457E+00 | 0.5437823E+00 | 0.9091770E+00 | 0.4181397E+01 | 0.8319522E-02 | 0.1853708E+00 | -0.2347960E+00 | -0.4942521E-01 |
| 66 | -2.993424 | -0.896169 | -1.983945 | 0.1445538E+00 | 0.5678920E+00 | 0.1105825E+01 | 0.4831295E+01 | 0.3839923E-01 | 0.2089676E+00 | -0.2759621E+00 | -0.6699456E-01 |
| 68 | -3.223221 | 3.203618 | -0.120514 | 0.1633600E+00 | 0.6194792E+00 | 0.1403819E+01 | 0.5430367E+01 | 0.1260130E+00 | 0.2434132E+00 | -0.3319565E+00 | -0.8854337E-01 |
| 70 | -2.924252 | -0.011515 | 0.053557 | 0.5679908E-02 | 0.2300634E-01 | 0.7499176E-03 | 0.5415864E+00 | 0.2077254E+01 | 0.4353554E-02 | -0.2955522E-02 | 0.1398032E-02 |
| 71 | -2.781568 | -0.592027 | 1.801283 | 0.1441777E+00 | 0.6064298E+00 | 0.1170203E+01 | 0.4504670E+01 | 0.1238825E-01 | 0.2148952E+00 | -0.2781830E+00 | -0.6328776E-01 |
| 72 | -1.750055 | 0.526934 | 1.704713 | 0.4507417E-01 | 0.1821025E+00 | 0.7898912E-01 | 0.2160281E+01 | 0.1247354E-01 | 0.4674177E-01 | -0.4795792E-01 | -0.1216146E-02 |
| 73 | -3.213754 | 0.032770 | -3.181698 | 0.2547067E+00 | 0.9306960E+00 | 0.3516871E+01 | 0.7577730E+01 | 0.3260979E-02 | 0.4489728E+00 | -0.6652716E+00 | -0.2162988E+00 |
| 74 | -3.228789 | -0.076531 | 3.182110 | 0.2556456E+00 | 0.9256339E+00 | 0.3524149E+01 | 0.7666038E+01 | 0.1420999E-02 | 0.4499367E+00 | -0.6684649E+00 | -0.2185282E+00 |
| 75 | -1.992903 | -0.881471 | -2.993135 | 0.1462978E+00 | 0.5739065E+00 | 0.1133806E+01 | 0.4877172E+01 | 0.3887534E-01 | 0.2122778E+00 | -0.2810790E+00 | -0.6880116E-01 |
| 76 | -2.794270 | 0.517850 | -1.776710 | 0.1295530E+00 | 0.5372767E+00 | 0.9189499E+00 | 0.4254294E+01 | 0.1653782E-01 | 0.1847850E+00 | -0.2352508E+00 | -0.5046582E-01 |
| 78 | -2.781686 | 1.767277 | -0.552586 | 0.1442990E+00 | 0.5966819E+00 | 0.1130825E+01 | 0.4584684E+01 | 0.1619926E-01 | 0.2134302E+00 | -0.2776900E+00 | -0.6425976E-01 |
| 80 | -2.967409 | 1.963222 | 0.820865 | 0.1278787E+00 | 0.4985566E+00 | 0.8221992E+00 | 0.4486379E+01 | 0.1904654E-01 | 0.1762892E+00 | -0.2279392E+00 | -0.5165002E-01 |
| 81 | -0.052235 | -0.038004 | -2.861296 | 0.5460442E-02 | 0.2185884E-01 | 0.6454701E-03 | 0.5337841E+00 | 0.3187103E+01 | 0.4129303E-02 | -0.2793895E-02 | 0.1335408E-02 |
| 84 | -2.008601 | 2.948655 | 0.835848 | 0.1344858E+00 | 0.5162986E+00 | 0.9100561E+00 | 0.4711648E+01 | 0.3834236E-01 | 0.1874088E+00 | -0.2457430E+00 | -0.5833417E-01 |
| 86 | -1.822082 | 0.537328 | -2.745751 | 0.1428691E+00 | 0.6045721E+00 | 0.1155299E+01 | 0.4450364E+01 | 0.8802262E-02 | 0.2128689E+00 | -0.2745948E+00 | -0.6172589E-01 |
| 89 | -0.562089 | 1.724972 | 1.712600 | 0.4611963E-01 | 0.1873055E+00 | 0.8406737E-01 | 0.2182089E+01 | 0.1320796E-01 | 0.4824746E-01 | -0.4966855E-01 | -0.1421091E-02 |
| 90 | -1.999065 | 0.824444 | 2.984574 | 0.1405493E+00 | 0.5552488E+00 | 0.1044315E+01 | 0.4715271E+01 | 0.3025087E-01 | 0.2016310E+00 | -0.2644498E+00 | -0.6281879E-01 |
| 93 | -1.973091 | -3.016029 | -0.850717 | 0.1301117E+00 | 0.5082487E+00 | 0.8621687E+00 | 0.4529644E+01 | 0.4380093E-01 | 0.1806325E+00 | -0.2342028E+00 | -0.5357033E-01 |
| 94 | -1.797301 | -2.810412 | 0.564070 | 0.1290676E+00 | 0.5429170E+00 | 0.9064140E+00 | 0.4183840E+01 | 0.8940780E-02 | 0.1851311E+00 | -0.2345329E+00 | -0.4940182E-01 |
| 97 | -1.741900 | 1.721730 | 0.496113 | 0.4936193E-01 | 0.2028655E+00 | 0.9991393E-01 | 0.2256274E+01 | 0.8079469E-02 | 0.5288260E-01 | -0.5504881E-01 | -0.2166215E-02 |
| 101 | -1.816657 | -0.577863 | 2.769460 | 0.1360244E+00 | 0.5741384E+00 | 0.1037830E+01 | 0.4318083E+01 | 0.1143770E-01 | 0.1989888E+00 | -0.2544430E+00 | -0.5545420E-01 |
| 104 | -0.873303 | 1.961760 | 2.992779 | 0.1442244E+00 | 0.5699366E+00 | 0.1104555E+01 | 0.4795689E+01 | 0.3612427E-01 | 0.2088744E+00 | -0.2752646E+00 | -0.6639024E-01 |
| 108 | -0.833332 | -2.997253 | -1.993170 | 0.1435054E+00 | 0.5641029E+00 | 0.1088411E+01 | 0.4805093E+01 | 0.3857289E-01 | 0.2069574E+00 | -0.2728891E+00 | -0.6593171E-01 |
| 110 | -0.556858 | -2.790300 | 1.812329 | 0.1446454E+00 | 0.6062921E+00 | 0.1175748E+01 | 0.4530080E+01 | 0.8766515E-02 | 0.2154883E+00 | -0.2794036E+00 | -0.6391531E-01 |
| 114 | -0.850433 | -1.991345 | -2.996213 | 0.1383233E+00 | 0.5456630E+00 | 0.1008226E+01 | 0.4672123E+01 | 0.3352657E-01 | 0.1971690E+00 | -0.2579223E+00 | -0.6075328E-01 |
| 115 | -0.530114 | -1.728939 | -1.735707 | 0.4866938E-01 | 0.1988587E+00 | 0.9609822E-01 | 0.2248165E+01 | 0.1193948E-01 | 0.5177092E-01 | -0.5382716E-01 | -0.2056240E-02 |
| 117 | -0.548980 | 2.729278 | -1.844405 | 0.7787605E-01 | 0.3177525E+00 | 0.2922266E+00 | 0.3079858E+01 | 0.2387666E-01 | 0.9373511E-01 | -0.1080321E+00 | -0.1429698E-01 |
| 119 | -0.897958 | 2.969287 | 1.995545 | 0.1412456E+00 | 0.5604627E+00 | 0.1062173E+01 | 0.4710039E+01 | 0.5357920E-01 | 0.2034022E+00 | -0.2666886E+00 | -0.6328648E-01 |
| 120 | 0.569062 | 1.699992 | -1.791546 | 0.4471191E-01 | 0.1903090E+00 | 0.8496366E-01 | 0.2039510E+01 | 0.2221312E-01 | 0.4789054E-01 | -0.4820384E-01 | -0.3132985E-03 |
| 123 | -0.571224 | -1.809529 | 2.780934 | 0.1477257E+00 | 0.6255068E+00 | 0.1244559E+01 | 0.4547868E+01 | 0.9690587E-02 | 0.2227812E+00 | -0.2891858E+00 | -0.6640454E-01 |
| 127 | -0.473103 | -0.475991 | -0.492137 | 0.1873728E+00 | 0.5223247E+00 | 0.1410166E+01 | 0.8094380E+01 | 0.2094622E-02 | 0.2632164E+00 | -0.3958516E+00 | -0.1326352E+00 |
| 128 | 0.083566 | -3.191568 | -3.204055 | 0.2550502E+00 | 0.9277781E+00 | 0.3513981E+01 | 0.7618661E+01 | 0.2257189E-02 | 0.4491474E+00 | -0.6663504E+00 | -0.2172029E+00 |
| 129 | -0.064799 | -3.194506 | 3.216390 | 0.2552479E+00 | 0.9257777E+00 | 0.3512749E+01 | 0.7644988E+01 | 0.1586034E-02 | 0.4491946E+00 | -0.6669448E+00 | -0.2177502E+00 |
| 130 | 0.519717 | -1.728462 | 1.727683 | 0.4667481E-01 | 0.1895466E+00 | 0.8661580E-01 | 0.2199723E+01 | 0.1237451E-01 | 0.4896402E-01 | -0.5054139E-01 | -0.1577370E-02 |
| 131 | -0.537251 | 1.780685 | -2.794971 | 0.1284504E+00 | 0.5404042E+00 | 0.8986938E+00 | 0.4169847E+01 | 0.1389436E-01 | 0.1839591E+00 | -0.2328172E+00 | -0.4885810E-01 |
| 132 | 1.997931 | -0.845947 | 2.987550 | 0.1355426E+00 | 0.5312343E+00 | 0.9455807E+00 | 0.4639310E+01 | 0.4893982E-01 | 0.1912291E+00 | -0.2496496E+00 | -0.5842050E-01 |
| 133 | -0.040057 | 3.148273 | -3.263212 | 0.2430997E+00 | 0.8731175E+00 | 0.3145010E+01 | 0.7473335E+01 | 0.3370969E-02 | 0.4173987E+00 | -0.6165181E+00 | -0.1991194E+00 |
| 134 | 0.017037 | 3.195234 | 3.202434 | 0.2552571E+00 | 0.9254727E+00 | 0.3514925E+01 | 0.7647967E+01 | 0.1421068E-02 | 0.4491615E+00 | -0.6669547E+00 | -0.2177933E+00 |
| 135 | 0.472239 | 0.466254 | -0.496481 | 0.1899582E+00 | 0.5304441E+00 | 0.1451330E+01 | 0.8154619E+01 | 0.1798139E-02 | 0.2686394E+00 | -0.4046678E+00 | -0.1360284E+00 |
| 137 | 0.581976 | -2.760882 | -1.806784 | 0.1393019E+00 | 0.5887447E+00 | 0.1094276E+01 | 0.4381417E+01 | 0.1025870E-01 | 0.2056048E+00 | -0.2640234E+00 | -0.5841862E-01 |
| 138 | 0.095898 | -2.887143 | 0.078965 | 0.5303491E-02 | 0.2138455E-01 | 0.5927934E-03 | 0.5197359E+00 | 0.1338172E+02 | 0.4027188E-02 | -0.2708239E-02 | 0.1318949E-02 |
| 139 | 0.857827 | -2.990659 | 2.003108 | 0.1338542E+00 | 0.5305288E+00 | 0.9429402E+00 | 0.4549436E+01 | 0.2508582E-01 | 0.1889884E+00 | -0.2453446E+00 | -0.5635622E-01 |
| 141 | 0.545631 | 1.807432 | 2.767350 | 0.1414440E+00 | 0.5955174E+00 | 0.1125821E+01 | 0.4443172E+01 | 0.1103814E-01 | 0.2095023E+00 | -0.2701253E+00 | -0.6062298E-01 |
| 142 | 0.893969 | 1.967240 | -3.085486 | 0.1682546E+00 | 0.6472267E+00 | 0.1495587E+01 | 0.5459695E+01 | 0.7329615E-01 | 0.2551070E+00 | -0.3484072E+00 | -0.9330029E-01 |
| 144 | 0.522514 | 2.772065 | 1.803950 | 0.1401666E+00 | 0.5877152E+00 | 0.1098529E+01 | 0.4434593E+01 | 0.1186771E-01 | 0.2065474E+00 | -0.2661661E+00 | -0.5961863E-01 |
| 145 | 0.855068 | -1.985855 | 2.992287 | 0.1389234E+00 | 0.5474994E+00 | 0.1017101E+01 | 0.4690170E+01 | 0.3251018E-01 | 0.1982443E+00 | -0.2596137E+00 | -0.6136944E-01 |
| 146 | 0.568655 | -1.790578 | -2.773186 | 0.1412871E+00 | 0.5917270E+00 | 0.1114441E+01 | 0.4463365E+01 | 0.1231791E-01 | 0.2086667E+00 | -0.2694017E+00 | -0.6073499E-01 |
| 147 | 0.845127 | 2.962690 | -2.049712 | 0.1446348E+00 | 0.5572029E+00 | 0.1075011E+01 | 0.4928570E+01 | 0.5538988E-01 | 0.2072927E+00 | -0.2752847E+00 | -0.6799200E-01 |
| 150 | 1.724983 | -0.533917 | 1.731584 | 0.4173055E-01 | 0.1763458E+00 | 0.7136110E-01 | 0.1961876E+01 | 0.8924862E-02 | 0.4380633E-01 | -0.4352620E-01 | 0.2801238E-03 |
| 153 | 1.719383 | -1.742363 | 0.544690 | 0.4612072E-01 | 0.1874688E+00 | 0.8401509E-01 | 0.2180274E+01 | 0.1267379E-01 | 0.4827535E-01 | -0.4968350E-01 | -0.1408153E-02 |
| 154 | 3.146802 | 3.213633 | 0.057357 | 0.2436590E+00 | 0.8708158E+00 | 0.3151009E+01 | 0.7521846E+01 | 0.1138423E-02 | 0.4180586E+00 | -0.6184132E+00 | -0.2003546E+00 |
| 155 | 1.770786 | 2.778680 | 0.560702 | 0.1328032E+00 | 0.5611265E+00 | 0.9696300E+00 | 0.4245217E+01 | 0.8349235E-02 | 0.1927754E+00 | -0.2452692E+00 | -0.5249377E-01 |
| 156 | 1.939304 | 2.987121 | -0.855073 | 0.1199113E+00 | 0.4649451E+00 | 0.7174226E+00 | 0.4321605E+01 | 0.3707306E-01 | 0.1612121E+00 | -0.2061878E+00 | -0.4497578E-01 |
| 158 | 2.024567 | 0.822659 | -3.010269 | 0.9925556E-01 | 0.3877595E+00 | 0.4757633E+00 | 0.3781308E+01 | 0.1757735E-01 | 0.1257198E+00 | -0.1544998E+00 | -0.2877997E-01 |
| 159 | 1.812538 | 0.569328 | 2.766551 | 0.1310200E+00 | 0.5540730E+00 | 0.9419043E+00 | 0.4203481E+01 | 0.1264315E-01 | 0.1893886E+00 | -0.2402590E+00 | -0.5087039E-01 |
| 161 | 1.715846 | 1.730938 | -0.538671 | 0.4467762E-01 | 0.1885099E+00 | 0.8382132E-01 | 0.2056344E+01 | 0.8877886E-02 | 0.4757004E-01 | -0.4801259E-01 | -0.4425546E-03 |
| 162 | 1.996325 | -3.007746 | 0.882188 | 0.1523647E+00 | 0.6032575E+00 | 0.1250033E+01 | 0.4964982E+01 | 0.4302084E-01 | 0.2253414E+00 | -0.2998683E+00 | -0.7452698E-01 |
| 163 | 2.770841 | 0.568951 | 1.803720 | 0.1225990E+00 | 0.5102920E+00 | 0.8027881E+00 | 0.4085755E+01 | 0.6357935E-02 | 0.1719207E+00 | -0.2162683E+00 | -0.4434767E-01 |
| 164 | 2.799051 | -1.825030 | -0.543221 | 0.1258817E+00 | 0.5292379E+00 | 0.8746359E+00 | 0.4116864E+01 | 0.1501943E-01 | 0.1789897E+00 | -0.2256699E+00 | -0.4668020E-01 |
| 165 | 2.994970 | -1.991559 | 0.861868 | 0.1453044E+00 | 0.5711991E+00 | 0.1119693E+01 | 0.4844960E+01 | 0.3579969E-01 | 0.2105097E+00 | -0.2782197E+00 | -0.6770995E-01 |
| 166 | 2.822933 | -0.591521 | -1.794051 | 0.1495722E+00 | 0.6317481E+00 | 0.1255211E+01 | 0.4597139E+01 | 0.2375628E-01 | 0.2263011E+00 | -0.2946651E+00 | -0.6836405E-01 |
| 167 | 2.989543 | -0.838237 | 1.987139 | 0.1299143E+00 | 0.5104182E+00 | 0.8637652E+00 | 0.4498992E+01 | 0.4379124E-01 | 0.1807517E+00 | -0.2338988E+00 | -0.5314713E-01 |
| 168 | 2.912204 | 0.015269 | -0.021944 | 0.5238346E-02 | 0.2092026E-01 | 0.6090690E-03 | 0.5204389E+00 | 0.2492743E+01 | 0.3940364E-02 | -0.2650664E-02 | 0.1289700E-02 |
| 169 | 3.238392 | -0.102053 | -3.168859 | 0.2441373E+00 | 0.8698851E+00 | 0.3156989E+01 | 0.7554541E+01 | 0.2183084E-02 | 0.4187968E+00 | -0.6201223E+00 | -0.2013255E+00 |
| 170 | 3.196171 | 0.074869 | 3.194196 | 0.2449264E+00 | 0.8690162E+00 | 0.3168495E+01 | 0.7602876E+01 | 0.5316605E-03 | 0.4201287E+00 | -0.6230033E+00 | -0.2028746E+00 |
| 171 | 2.993152 | 0.848560 | -2.004187 | 0.1383030E+00 | 0.5367265E+00 | 0.9801733E+00 | 0.4748753E+01 | 0.5509961E-01 | 0.1956536E+00 | -0.2571257E+00 | -0.6147202E-01 |
| 172 | 3.202358 | -3.225153 | -0.029761 | 0.2556335E+00 | 0.9266873E+00 | 0.3522625E+01 | 0.7656725E+01 | 0.2696092E-02 | 0.4500891E+00 | -0.6685064E+00 | -0.2184173E+00 |
| 173 | 1.835462 | -0.569625 | -2.755860 | 0.1307608E+00 | 0.5477309E+00 | 0.9279333E+00 | 0.4238137E+01 | 0.5810945E-02 | 0.1880118E+00 | -0.2390908E+00 | -0.5107903E-01 |
| 174 | -3.789397 | 4.311800 | -0.793242 | 0.3263811E+00 | -0.1782368E+01 | 0.6297765E+01 | -0.5981693E+01 | 0.1491269E-02 | 0.1471711E+00 | -0.7399343E+00 | -0.5927632E+00 |
| 176 | -1.832177 | 2.743090 | -0.557379 | 0.1820217E+00 | 0.7571044E+00 | 0.1883340E+01 | 0.5321034E+01 | 0.1656938E-01 | 0.2940415E+00 | -0.3988069E+00 | -0.1047654E+00 |
| 177 | -0.480403 | 0.471362 | 0.439501 | 0.1833653E+00 | 0.4978972E+00 | 0.1313317E+01 | 0.8190974E+01 | 0.6147279E-02 | 0.2529105E+00 | -0.3813467E+00 | -0.1284362E+00 |
| 178 | 1.759846 | 0.505133 | -1.727674 | 0.4316117E-01 | 0.1810472E+00 | 0.7686797E-01 | 0.2021359E+01 | 0.3503548E-01 | 0.4542291E-01 | -0.4558404E-01 | -0.1611232E-03 |
| 179 | 1.818626 | -2.774966 | -0.548845 | 0.1422056E+00 | 0.6027997E+00 | 0.1145325E+01 | 0.4428957E+01 | 0.8318767E-02 | 0.2117072E+00 | -0.2727144E+00 | -0.6100726E-01 |
| 181 | 0.462386 | -0.474934 | 0.452843 | 0.1875443E+00 | 0.5188301E+00 | 0.1399835E+01 | 0.8161333E+01 | 0.2112979E-02 | 0.2629027E+00 | -0.3960979E+00 | -0.1331952E+00 |
| 182 | 2.753949 | 1.824400 | 0.553493 | 0.1408989E+00 | 0.5889871E+00 | 0.1089367E+01 | 0.4463613E+01 | 0.1809116E-01 | 0.2077066E+00 | -0.2681664E+00 | -0.6045984E-01 |
| 183 | 2.951084 | 2.016979 | -0.868506 | 0.1246979E+00 | 0.4839036E+00 | 0.7827053E+00 | 0.4432200E+01 | 0.4031124E-01 | 0.1700155E+00 | -0.2190551E+00 | -0.4903960E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 56 | -2.918839 | 0.135596 | 0.198697 | 0.5646222E-02 | 0.2371928E-01 | 0.6276394E-03 | 0.5201256E+00 | -0.2693515E+01 | 0.4467255E-02 | -0.3004690E-02 | 0.1462565E-02 |
| 60 | 1.660696 | 0.524907 | 0.533842 | 0.8694013E-02 | 0.3338109E-01 | 0.9217571E-03 | 0.7588336E+00 | -0.1488699E+01 | 0.6618960E-02 | -0.4892648E-02 | 0.1726312E-02 |
| 64 | -2.163029 | -1.422328 | -1.065565 | 0.2818778E-01 | 0.1137578E+00 | 0.1699814E-01 | 0.1581491E+01 | -0.3283132E+01 | 0.2645576E-01 | -0.2447207E-01 | 0.1983695E-02 |
| 67 | -0.559472 | -0.520020 | 1.649010 | 0.8599016E-02 | 0.3339328E-01 | 0.8902797E-03 | 0.7447926E+00 | -0.1446685E+01 | 0.6601842E-02 | -0.4855363E-02 | 0.1746479E-02 |
| 69 | -2.917858 | -0.262150 | -0.196755 | 0.5539043E-02 | 0.2338456E-01 | 0.5530118E-03 | 0.5109854E+00 | -0.1937974E+01 | 0.4395310E-02 | -0.2944478E-02 | 0.1450832E-02 |
| 77 | -0.548008 | -1.685787 | 0.505310 | 0.8613506E-02 | 0.3366498E-01 | 0.9076023E-03 | 0.7408575E+00 | -0.1450078E+01 | 0.6650037E-02 | -0.4883828E-02 | 0.1766209E-02 |
| 79 | -1.174657 | 2.156764 | 1.296797 | 0.2965186E-01 | 0.1220318E+00 | 0.2160763E-01 | 0.1604083E+01 | -0.7061989E+01 | 0.2849484E-01 | -0.2648174E-01 | 0.2013103E-02 |
| 82 | 1.772725 | -1.721590 | -1.744295 | 0.1221800E-01 | 0.6165603E-01 | 0.2527019E-02 | 0.7243880E+00 | -0.1245328E+01 | 0.1213696E-01 | -0.8859910E-02 | 0.3277049E-02 |
| 83 | -1.669338 | -0.551823 | 0.516416 | 0.8647286E-02 | 0.3361025E-01 | 0.9129579E-03 | 0.7469205E+00 | -0.1460632E+01 | 0.6647717E-02 | -0.4892870E-02 | 0.1754847E-02 |
| 85 | -1.778689 | 1.719428 | -1.708641 | 0.1226087E-01 | 0.6146659E-01 | 0.2559698E-02 | 0.7308746E+00 | -0.1276965E+01 | 0.1211628E-01 | -0.8865914E-02 | 0.3250367E-02 |
| 87 | -1.682134 | 0.495194 | -0.544140 | 0.9083549E-02 | 0.3603962E-01 | 0.1023004E-02 | 0.7561226E+00 | -0.1431335E+01 | 0.7142036E-02 | -0.5274166E-02 | 0.1867870E-02 |
| 91 | -0.531463 | 0.533751 | -1.652154 | 0.9447638E-02 | 0.3672426E-01 | 0.1131705E-02 | 0.7922560E+00 | -0.1507239E+01 | 0.7333002E-02 | -0.5484939E-02 | 0.1848063E-02 |
| 92 | -2.177385 | 1.131025 | 1.288457 | 0.2977526E-01 | 0.1238038E+00 | 0.2240449E-01 | 0.1592105E+01 | -0.8159954E+01 | 0.2884682E-01 | -0.2674270E-01 | 0.2104121E-02 |
| 95 | 0.528767 | -0.536425 | -1.667435 | 0.9328076E-02 | 0.3608223E-01 | 0.1074760E-02 | 0.7894172E+00 | -0.1486394E+01 | 0.7200536E-02 | -0.5380514E-02 | 0.1820022E-02 |
| 96 | -0.160097 | -0.147687 | -2.852505 | 0.5449209E-02 | 0.2226457E-01 | 0.5712395E-03 | 0.5222615E+00 | -0.3597786E+01 | 0.4195258E-02 | -0.2824374E-02 | 0.1370884E-02 |
| 98 | -0.512124 | 1.665328 | -0.596043 | 0.8641073E-02 | 0.3442159E-01 | 0.9836733E-03 | 0.7284421E+00 | -0.1491810E+01 | 0.6781688E-02 | -0.4957977E-02 | 0.1823710E-02 |
| 99 | -1.186726 | -1.281465 | -2.182802 | 0.2972707E-01 | 0.1215620E+00 | 0.2146544E-01 | 0.1617095E+01 | -0.7098976E+01 | 0.2845106E-01 | -0.2651161E-01 | 0.1939446E-02 |
| 103 | -1.269046 | 1.181148 | 2.151530 | 0.2835444E-01 | 0.1150327E+00 | 0.1935330E-01 | 0.1579405E+01 | -0.7802521E+01 | 0.2674225E-01 | -0.2472633E-01 | 0.2015922E-02 |
| 105 | 0.521540 | 0.544104 | 1.642104 | 0.8589939E-02 | 0.3315914E-01 | 0.8970745E-03 | 0.7487324E+00 | -0.1471459E+01 | 0.6560996E-02 | -0.4832206E-02 | 0.1728790E-02 |
| 107 | 0.523113 | 1.662764 | 0.505310 | 0.8882793E-02 | 0.3423606E-01 | 0.9619564E-03 | 0.7668526E+00 | -0.1479335E+01 | 0.6799928E-02 | -0.5040840E-02 | 0.1759088E-02 |
| 109 | -0.159874 | -2.891534 | -0.175206 | 0.5225232E-02 | 0.2166554E-01 | 0.5019827E-03 | 0.5004411E+00 | -0.2292866E+01 | 0.4062687E-02 | -0.2708989E-02 | 0.1353698E-02 |
| 111 | 0.124273 | -2.884611 | 0.107445 | 0.5303304E-02 | 0.2149114E-01 | 0.5752525E-03 | 0.5171279E+00 | -0.1359843E+02 | 0.4044926E-02 | -0.2717067E-02 | 0.1327859E-02 |
| 112 | -1.736343 | -1.774343 | 1.738014 | 0.1227742E-01 | 0.6221085E-01 | 0.2572916E-02 | 0.7237564E+00 | -0.1248721E+01 | 0.1224454E-01 | -0.8936362E-02 | 0.3308175E-02 |
| 113 | 2.158007 | -1.081154 | 1.361072 | 0.2741889E-01 | 0.1104209E+00 | 0.1652751E-01 | 0.1555888E+01 | -0.3890022E+01 | 0.2556192E-01 | -0.2351862E-01 | 0.2043303E-02 |
| 116 | 1.684021 | -0.551593 | -0.542433 | 0.8471485E-02 | 0.3261467E-01 | 0.8621008E-03 | 0.7438170E+00 | -0.1463691E+01 | 0.6446584E-02 | -0.4739501E-02 | 0.1707083E-02 |
| 118 | 0.164869 | 2.911540 | -0.225117 | 0.5119963E-02 | 0.2164474E-01 | 0.4518126E-03 | 0.4842156E+00 | -0.1758635E+01 | 0.4044154E-02 | -0.2677122E-02 | 0.1367032E-02 |
| 121 | 0.197661 | 0.210475 | -2.856956 | 0.5358248E-02 | 0.2215089E-01 | 0.4989066E-03 | 0.5104188E+00 | -0.1995973E+01 | 0.4162908E-02 | -0.2788094E-02 | 0.1374815E-02 |
| 124 | 0.532783 | -1.653258 | -0.550835 | 0.9142574E-02 | 0.3561272E-01 | 0.1032319E-02 | 0.7734914E+00 | -0.1468868E+01 | 0.7083208E-02 | -0.5263237E-02 | 0.1819971E-02 |
| 125 | 0.158870 | -0.155421 | 2.868899 | 0.5137378E-02 | 0.2120293E-01 | 0.4977137E-03 | 0.4971108E+00 | -0.2694329E+01 | 0.3972996E-02 | -0.2645261E-02 | 0.1327735E-02 |
| 136 | 1.178284 | -2.174620 | 1.276857 | 0.2855309E-01 | 0.1162131E+00 | 0.1953873E-01 | 0.1581661E+01 | -0.6935569E+01 | 0.2702758E-01 | -0.2500190E-01 | 0.2025685E-02 |
| 140 | 1.358687 | -1.089540 | 2.157457 | 0.2776058E-01 | 0.1124972E+00 | 0.1743435E-01 | 0.1559023E+01 | -0.4342091E+01 | 0.2605727E-01 | -0.2399024E-01 | 0.2067029E-02 |
| 148 | 1.394835 | 1.067983 | -2.218948 | 0.2526808E-01 | 0.9876972E-01 | 0.1258773E-01 | 0.1518016E+01 | -0.3036775E+01 | 0.2270887E-01 | -0.2072531E-01 | 0.1983558E-02 |
| 149 | 2.916272 | -0.163376 | 0.160724 | 0.5190730E-02 | 0.2135461E-01 | 0.5004590E-03 | 0.5021526E+00 | -0.2493095E+01 | 0.4005904E-02 | -0.2673156E-02 | 0.1332748E-02 |
| 151 | 1.735750 | 1.750317 | 1.720378 | 0.1214791E-01 | 0.6151222E-01 | 0.2514138E-02 | 0.7191528E+00 | -0.1246791E+01 | 0.1209523E-01 | -0.8812408E-02 | 0.3282823E-02 |
| 157 | 2.894499 | 0.188355 | -0.197098 | 0.5196105E-02 | 0.2146754E-01 | 0.5060678E-03 | 0.5003733E+00 | -0.2559419E+01 | 0.4025498E-02 | -0.2684110E-02 | 0.1341387E-02 |
| 160 | 2.156995 | 1.357771 | -1.133072 | 0.2848598E-01 | 0.1169981E+00 | 0.1978260E-01 | 0.1564899E+01 | -0.7017609E+01 | 0.2712844E-01 | -0.2500735E-01 | 0.2121085E-02 |
| 175 | -1.379089 | -2.180165 | -1.073321 | 0.2814658E-01 | 0.1136587E+00 | 0.1718720E-01 | 0.1579017E+01 | -0.3485849E+01 | 0.2642098E-01 | -0.2442730E-01 | 0.1993683E-02 |
| 180 | 1.333677 | 2.167970 | -1.115080 | 0.2806087E-01 | 0.1143169E+00 | 0.1823164E-01 | 0.1561964E+01 | -0.4768889E+01 | 0.2649278E-01 | -0.2440632E-01 | 0.2086456E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 61 | -1.117749 | 1.118563 | -1.103510 | 0.5337195E-02 | 0.2109359E-01 | 0.1639918E-03 | 0.5324978E+00 | -0.3457624E+00 | 0.3983610E-02 | -0.2693823E-02 | 0.1289787E-02 |
| 63 | -1.108223 | -1.124470 | 1.089131 | 0.5117040E-02 | 0.1988060E-01 | 0.1442137E-03 | 0.5266820E+00 | -0.1128047E+00 | 0.3749714E-02 | -0.2529279E-02 | 0.1220435E-02 |
| 88 | -2.314932 | -0.052359 | -0.001276 | 0.4798084E-02 | 0.1985874E-01 | 0.1833339E-03 | 0.4736323E+00 | -0.3413617E+00 | 0.3701695E-02 | -0.2438706E-02 | 0.1262989E-02 |
| 100 | -0.017661 | 0.012818 | 2.312402 | 0.4551299E-02 | 0.1845298E-01 | 0.1642126E-03 | 0.4667730E+00 | -0.2677812E+00 | 0.3434386E-02 | -0.2255527E-02 | 0.1178859E-02 |
| 102 | 0.023898 | 2.333801 | -0.077378 | 0.4589981E-02 | 0.1908004E-01 | 0.1799366E-03 | 0.4578452E+00 | -0.5150263E+00 | 0.3543995E-02 | -0.2317979E-02 | 0.1226016E-02 |
| 106 | 1.103783 | 1.102415 | 1.097406 | 0.5188523E-02 | 0.1999282E-01 | 0.1457909E-03 | 0.5359761E+00 | -0.4713311E-01 | 0.3778622E-02 | -0.2559041E-02 | 0.1219582E-02 |
| 122 | -0.023885 | -2.339885 | -0.025531 | 0.4671094E-02 | 0.1909840E-01 | 0.1785395E-03 | 0.4709562E+00 | -0.3155285E+00 | 0.3557838E-02 | -0.2341076E-02 | 0.1216762E-02 |
| 126 | 0.002396 | 0.007165 | -2.338058 | 0.4898540E-02 | 0.1996833E-01 | 0.2038308E-03 | 0.4875838E+00 | -0.3409028E+00 | 0.3733731E-02 | -0.2475380E-02 | 0.1258351E-02 |
| 143 | 1.155835 | -1.097616 | -1.101627 | 0.5318825E-02 | 0.2062860E-01 | 0.1542926E-03 | 0.5413808E+00 | -0.1109037E+00 | 0.3903431E-02 | -0.2649711E-02 | 0.1253720E-02 |
| 152 | 2.331194 | -0.019737 | 0.001968 | 0.4536830E-02 | 0.1839055E-01 | 0.1628627E-03 | 0.4658784E+00 | -0.3475162E+00 | 0.3422083E-02 | -0.2246526E-02 | 0.1175556E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 130 | 1 | 13 | 2.396586 | 2.398373 | 30 |
| 2 | 123 | 1 | 24 | 1.916995 | 1.917380 | 27 |
| 3 | 110 | 1 | 26 | 1.926755 | 1.927187 | 27 |
| 4 | 145 | 1 | 33 | 1.954264 | 1.954958 | 26 |
| 5 | 139 | 1 | 39 | 1.967870 | 1.968573 | 26 |
| 6 | 129 | 1 | 41 | 1.720645 | 1.720649 | 22 |
| 7 | 115 | 2 | 14 | 2.379814 | 2.381488 | 30 |
| 8 | 146 | 2 | 21 | 1.935675 | 1.936132 | 25 |
| 9 | 137 | 2 | 28 | 1.940186 | 1.940551 | 27 |
| 10 | 114 | 2 | 36 | 1.955428 | 1.956129 | 28 |
| 11 | 108 | 2 | 37 | 1.941856 | 1.942537 | 28 |
| 12 | 128 | 2 | 42 | 1.720921 | 1.720925 | 23 |
| 13 | 120 | 3 | 15 | 2.391410 | 2.393375 | 30 |
| 14 | 131 | 3 | 23 | 1.948542 | 1.949112 | 26 |
| 15 | 117 | 3 | 25 | 2.153446 | 2.154048 | 28 |
| 16 | 142 | 3 | 34 | 1.854114 | 1.854648 | 23 |
| 17 | 147 | 3 | 40 | 1.915941 | 1.916749 | 26 |
| 18 | 133 | 3 | 43 | 1.711748 | 1.711767 | 22 |
| 19 | 89 | 4 | 16 | 2.403056 | 2.404769 | 31 |
| 20 | 141 | 4 | 22 | 1.934784 | 1.935199 | 28 |
| 21 | 144 | 4 | 27 | 1.938873 | 1.939305 | 25 |
| 22 | 104 | 4 | 35 | 1.938493 | 1.939176 | 28 |
| 23 | 119 | 4 | 38 | 1.946667 | 1.947156 | 28 |
| 24 | 134 | 4 | 44 | 1.720592 | 1.720599 | 25 |
| 25 | 153 | 5 | 13 | 2.401854 | 2.403693 | 27 |
| 26 | 164 | 5 | 18 | 1.980320 | 1.980701 | 26 |
| 27 | 179 | 5 | 28 | 1.931739 | 1.932155 | 28 |
| 28 | 165 | 5 | 29 | 1.936624 | 1.937310 | 28 |
| 29 | 162 | 5 | 39 | 1.916471 | 1.917104 | 25 |
| 30 | 172 | 5 | 45 | 1.720059 | 1.720067 | 23 |
| 31 | 161 | 6 | 15 | 2.393850 | 2.395662 | 27 |
| 32 | 182 | 6 | 20 | 1.913262 | 1.913812 | 28 |
| 33 | 155 | 6 | 27 | 1.935510 | 1.935991 | 26 |
| 34 | 183 | 6 | 31 | 1.975879 | 1.976719 | 28 |
| 35 | 156 | 6 | 40 | 1.991202 | 1.992185 | 25 |
| 36 | 154 | 6 | 46 | 1.711130 | 1.711141 | 23 |
| 37 | 97 | 7 | 16 | 2.349830 | 2.351229 | 30 |
| 38 | 78 | 7 | 19 | 1.905296 | 1.905988 | 28 |
| 39 | 176 | 7 | 25 | 1.813289 | 1.814129 | 28 |
| 40 | 80 | 7 | 32 | 1.965809 | 1.967121 | 26 |
| 41 | 84 | 7 | 38 | 1.946128 | 1.947240 | 27 |
| 42 | 68 | 7 | 47 | 1.863560 | 1.865118 | 26 |
| 43 | 58 | 8 | 14 | 2.417408 | 2.418987 | 30 |
| 44 | 65 | 8 | 17 | 1.946786 | 1.947295 | 26 |
| 45 | 94 | 8 | 26 | 1.947070 | 1.947603 | 27 |
| 46 | 62 | 8 | 30 | 1.957504 | 1.958362 | 28 |
| 47 | 93 | 8 | 37 | 1.957026 | 1.957895 | 28 |
| 48 | 57 | 8 | 48 | 1.709410 | 1.709421 | 22 |
| 49 | 55 | 9 | 14 | 2.365080 | 2.366801 | 30 |
| 50 | 76 | 9 | 19 | 1.971030 | 1.971550 | 27 |
| 51 | 86 | 9 | 23 | 1.930280 | 1.930708 | 27 |
| 52 | 66 | 9 | 30 | 1.939228 | 1.939915 | 27 |
| 53 | 75 | 9 | 36 | 1.933685 | 1.934335 | 28 |
| 54 | 73 | 9 | 49 | 1.721298 | 1.721302 | 23 |
| 55 | 72 | 10 | 16 | 2.413371 | 2.415123 | 30 |
| 56 | 71 | 10 | 17 | 1.927407 | 1.927860 | 27 |
| 57 | 101 | 10 | 24 | 1.949760 | 1.950139 | 27 |
| 58 | 59 | 10 | 32 | 1.933759 | 1.934158 | 27 |
| 59 | 90 | 10 | 35 | 1.948875 | 1.949568 | 28 |
| 60 | 74 | 10 | 50 | 1.720024 | 1.720028 | 22 |
| 61 | 150 | 11 | 13 | 2.422921 | 2.424441 | 27 |
| 62 | 163 | 11 | 20 | 1.968869 | 1.969447 | 25 |
| 63 | 159 | 11 | 22 | 1.940475 | 1.940978 | 25 |
| 64 | 167 | 11 | 29 | 1.956744 | 1.957616 | 27 |
| 65 | 132 | 11 | 33 | 1.939968 | 1.940783 | 27 |
| 66 | 170 | 11 | 51 | 1.709234 | 1.709245 | 22 |
| 67 | 178 | 12 | 15 | 2.409237 | 2.411079 | 30 |
| 68 | 166 | 12 | 18 | 1.887446 | 1.887926 | 27 |
| 69 | 173 | 12 | 21 | 1.942968 | 1.943461 | 27 |
| 70 | 171 | 12 | 31 | 1.933866 | 1.934710 | 29 |
| 71 | 158 | 12 | 34 | 2.066038 | 2.066871 | 25 |
| 72 | 169 | 12 | 52 | 1.710419 | 1.710432 | 24 |
| 73 | 181 | 13 | 53 | 1.694306 | 1.694311 | 26 |
| 74 | 127 | 14 | 53 | 1.694519 | 1.694524 | 22 |
| 75 | 135 | 15 | 53 | 1.688804 | 1.688809 | 24 |
| 76 | 177 | 16 | 53 | 1.704730 | 1.704736 | 23 |
| 77 | 70 | 17 | 19 | 3.223322 | 3.231240 | 35 |
| 78 | 168 | 18 | 20 | 3.268872 | 3.278471 | 35 |
| 79 | 81 | 21 | 23 | 3.261213 | 3.273198 | 35 |
| 80 | 138 | 26 | 28 | 3.273886 | 3.292201 | 35 |
| 81 | 174 | 47 | 54 | 0.983871 | 0.984143 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 306689.65 |
| System | 770.00 |
| Elapsed | 309558.24 |
Report data
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