GENERAL INFO
| Title: | /AsMoW As01Mo05W04O31-1H-iso-17640 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115893 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMo5O31W4 |
| 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 | 0.55 |
| System | 0.02 |
| Elapsed | 0.85 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.04 |
| Elapsed | 1.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.06 |
| System | 0.06 |
| Elapsed | 1.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.05 |
| Elapsed | 1.02 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.81 |
| System | 0.05 |
| Elapsed | 2.74 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -283.3628 | eV |
| Kinetic Energy | 322.0120 | eV |
| Coulomb (Steric+OrbInt) Energy | -104.3060 | eV |
| XC Energy | -273.1501 | eV |
| Solvation | -5.7550 | eV |
| Total Bonding Energy | -344.5620 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062728 |
| Orthogonalized Fragments: | 0.00037558907650 |
| SCF: | 0.00022550118567 |
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 |
|---|---|---|---|
| -11.80967083 | -7.88525168 | -1.90641152 | 14.32759310 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 14.82960298 | 18.14146700 | -6.46559604 | -13.27269526 | 9.55981677 | -1.55690772 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.080665 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.329 | 40.247 | 197.811 | 286.387 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 101.984 | 103.762 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 173.826 | 179.788 | |
| G (kJ.mol-1 // kcal.mol-1) | -33165.8 // -7926.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.410851 | -2.334131 | 2.853872 |
| W | 2.402738 | 2.807662 | -0.054413 |
| W | -2.390437 | 2.779005 | 0.382064 |
| W | -2.545812 | 0.054927 | 2.403852 |
| O | 3.544053 | -3.684024 | -0.169197 |
| O | 3.562329 | 4.046125 | 0.273267 |
| O | -3.587918 | 3.953726 | -0.025140 |
| O | 0.985422 | -0.997291 | 0.941883 |
| O | -0.980316 | -1.114576 | -1.129991 |
| O | 0.936759 | 1.018071 | -0.953922 |
| O | -1.001355 | 0.910303 | 0.940679 |
| O | -3.194369 | -1.088060 | 1.012196 |
| O | 2.590430 | -1.205176 | -1.371284 |
| O | 4.089656 | 0.287677 | 3.549751 |
| O | 3.033629 | 1.309709 | 1.151217 |
| O | 0.283807 | 3.552255 | 4.020789 |
| O | 1.254314 | 1.120561 | 3.087560 |
| O | -1.092035 | 1.014038 | -3.374577 |
| O | -1.154926 | -1.277479 | 2.767637 |
| O | -1.382002 | 2.658653 | -1.191868 |
| O | -0.182027 | 3.557226 | -3.703747 |
| O | 1.113464 | 3.105015 | 1.298653 |
| O | 1.025816 | -3.483325 | -1.156574 |
| O | 3.489264 | -1.461274 | 1.473256 |
| O | 4.077491 | -0.044967 | -3.477060 |
| O | 3.584926 | 1.692095 | -1.334827 |
| O | -3.402242 | 1.553341 | 1.402422 |
| O | 1.744539 | -1.377419 | 3.607600 |
| O | 1.608544 | 1.277185 | -3.396798 |
| O | -1.513817 | 1.428074 | 3.366584 |
| O | -3.707959 | -0.240321 | 3.632823 |
| O | -1.424608 | 3.573194 | 1.674876 |
| O | 1.256553 | -3.400498 | 1.586707 |
| O | 1.476040 | 3.440211 | -1.469136 |
| O | 0.008869 | -3.489898 | 4.070378 |
| Mo | -0.086016 | 2.204765 | -2.633879 |
| Mo | 0.034840 | 2.414446 | 2.764136 |
| Mo | 2.140358 | -2.679757 | -0.119135 |
| Mo | 2.871571 | -0.062749 | 2.385189 |
| Mo | 2.842711 | 0.375277 | -2.359744 |
| As | -0.106536 | -0.138525 | -0.147234 |
| H | -3.958101 | -1.654772 | 1.247733 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 42 |
| 3,-1 | 59 |
| 3,+1 | 20 |
| 3,+3 | 2 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.410851 | -2.334131 | 2.853872 | 0.4361415E+07 |
| 2 | 2.402738 | 2.807662 | -0.054413 | 0.4361414E+07 |
| 3 | -2.390437 | 2.779005 | 0.382064 | 0.4361415E+07 |
| 4 | -2.545812 | 0.054927 | 2.403852 | 0.4361414E+07 |
| 5 | 3.544053 | -3.684024 | -0.169197 | 0.3195176E+03 |
| 6 | 3.562329 | 4.046125 | 0.273267 | 0.3193918E+03 |
| 7 | -3.587918 | 3.953726 | -0.025140 | 0.3194026E+03 |
| 8 | 0.985422 | -0.997291 | 0.941883 | 0.3190318E+03 |
| 9 | -0.980316 | -1.114576 | -1.129991 | 0.3193957E+03 |
| 10 | 0.936759 | 1.018071 | -0.953922 | 0.3190292E+03 |
| 11 | -1.001355 | 0.910303 | 0.940679 | 0.3189833E+03 |
| 12 | -3.194369 | -1.088060 | 1.012196 | 0.3187539E+03 |
| 13 | 2.590430 | -1.205176 | -1.371284 | 0.3189094E+03 |
| 14 | 4.089656 | 0.287677 | 3.549751 | 0.3195190E+03 |
| 15 | 3.033629 | 1.309709 | 1.151217 | 0.3189719E+03 |
| 16 | 0.283807 | 3.552255 | 4.020789 | 0.3195603E+03 |
| 17 | 1.254314 | 1.120561 | 3.087560 | 0.3191346E+03 |
| 18 | -1.092035 | 1.014038 | -3.374577 | 0.3195468E+03 |
| 19 | -1.154926 | -1.277479 | 2.767637 | 0.3187896E+03 |
| 20 | -1.382002 | 2.658653 | -1.191868 | 0.3188363E+03 |
| 21 | -0.182027 | 3.557226 | -3.703747 | 0.3195126E+03 |
| 22 | 1.113464 | 3.105015 | 1.298653 | 0.3189140E+03 |
| 23 | 1.025816 | -3.483325 | -1.156574 | 0.3195534E+03 |
| 24 | 3.489264 | -1.461274 | 1.473256 | 0.3193171E+03 |
| 25 | 4.077491 | -0.044967 | -3.477060 | 0.3195423E+03 |
| 26 | 3.584926 | 1.692095 | -1.334827 | 0.3191252E+03 |
| 27 | -3.402242 | 1.553341 | 1.402422 | 0.3189884E+03 |
| 28 | 1.744539 | -1.377419 | 3.607600 | 0.3191108E+03 |
| 29 | 1.608544 | 1.277185 | -3.396798 | 0.3191317E+03 |
| 30 | -1.513817 | 1.428074 | 3.366584 | 0.3190506E+03 |
| 31 | -3.707959 | -0.240321 | 3.632823 | 0.3194612E+03 |
| 32 | -1.424608 | 3.573194 | 1.674876 | 0.3191402E+03 |
| 33 | 1.256553 | -3.400498 | 1.586707 | 0.3190301E+03 |
| 34 | 1.476040 | 3.440211 | -1.469136 | 0.3191537E+03 |
| 35 | 0.008869 | -3.489898 | 4.070378 | 0.3194095E+03 |
| 36 | -0.086016 | 2.204765 | -2.633879 | 0.1240643E+06 |
| 37 | 0.034840 | 2.414446 | 2.764136 | 0.1240648E+06 |
| 38 | 2.140358 | -2.679757 | -0.119135 | 0.1240644E+06 |
| 39 | 2.871571 | -0.062749 | 2.385189 | 0.1240646E+06 |
| 40 | 2.842711 | 0.375277 | -2.359744 | 0.1240650E+06 |
| 41 | -0.106536 | -0.138525 | -0.147234 | 0.4276111E+05 |
| 42 | -3.958101 | -1.654772 | 1.247733 | 0.4555976E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 43 | -3.787150 | -1.526509 | 1.198697 | 0.3322708E+00 | -0.1762444E+01 | 0.6321426E+01 | -0.6232345E+01 | 0.2493592E-02 | 0.1639326E+00 | -0.7684763E+00 | -0.6045437E+00 |
| 44 | -1.668847 | 1.801354 | 0.645032 | 0.4805732E-01 | 0.1877192E+00 | 0.8766889E-01 | 0.2331867E+01 | 0.4032115E-01 | 0.4952553E-01 | -0.5212127E-01 | -0.2595739E-02 |
| 47 | -2.977254 | 0.852081 | 1.864284 | 0.1260822E+00 | 0.4772497E+00 | 0.7983701E+00 | 0.4577452E+01 | 0.1608745E-01 | 0.1705661E+00 | -0.2218198E+00 | -0.5125367E-01 |
| 50 | -2.916227 | 2.113517 | 0.926768 | 0.1638165E+00 | 0.6340665E+00 | 0.1437080E+01 | 0.5330168E+01 | 0.5432415E-01 | 0.2464978E+00 | -0.3344790E+00 | -0.8798117E-01 |
| 51 | -2.037265 | -1.038984 | 0.054052 | 0.7349242E-02 | 0.2889557E-01 | 0.1457231E-02 | 0.6625003E+00 | 0.4951036E+00 | 0.5613567E-02 | -0.4003241E-02 | 0.1610326E-02 |
| 52 | -2.907365 | -0.559700 | 1.679080 | 0.1555860E+00 | 0.6069653E+00 | 0.1313974E+01 | 0.5109758E+01 | 0.1316686E+00 | 0.2303878E+00 | -0.3090342E+00 | -0.7864646E-01 |
| 53 | -3.039275 | 3.414554 | 0.161237 | 0.2510529E+00 | 0.9259901E+00 | 0.3429255E+01 | 0.7435023E+01 | 0.5542893E-02 | 0.4411966E+00 | -0.6508957E+00 | -0.2096991E+00 |
| 54 | -1.984004 | 0.785975 | 2.896139 | 0.1339344E+00 | 0.5385089E+00 | 0.9577448E+00 | 0.4486494E+01 | 0.4782184E-01 | 0.1904189E+00 | -0.2462105E+00 | -0.5579164E-01 |
| 55 | 0.602203 | 2.765280 | 1.984883 | 0.1292300E+00 | 0.5399432E+00 | 0.9120050E+00 | 0.4215708E+01 | 0.1409815E-01 | 0.1848340E+00 | -0.2346821E+00 | -0.4984817E-01 |
| 56 | -1.866010 | 3.198503 | 1.079192 | 0.2070054E+00 | 0.7653417E+00 | 0.2305166E+01 | 0.6522200E+01 | 0.5177612E-01 | 0.3355449E+00 | -0.4797544E+00 | -0.1442095E+00 |
| 61 | -1.801649 | -0.648161 | 2.588331 | 0.1312203E+00 | 0.5555656E+00 | 0.9723790E+00 | 0.4202872E+01 | 0.3014659E-01 | 0.1898847E+00 | -0.2408780E+00 | -0.5099332E-01 |
| 62 | -1.737834 | 0.471452 | 1.630783 | 0.6187053E-01 | 0.2420124E+00 | 0.1615519E+00 | 0.2755806E+01 | 0.2560513E-01 | 0.6812453E-01 | -0.7574597E-01 | -0.7621432E-02 |
| 66 | -0.902358 | 0.114649 | -2.132560 | 0.7665132E-02 | 0.2819242E-01 | 0.1352582E-02 | 0.7283613E+00 | 0.1043763E+01 | 0.5554331E-02 | -0.4060557E-02 | 0.1493774E-02 |
| 69 | -0.538532 | 0.364701 | 0.373820 | 0.1626027E+00 | 0.4038321E+00 | 0.9196847E+00 | 0.8265931E+01 | 0.8583304E-02 | 0.2063907E+00 | -0.3118234E+00 | -0.1054327E+00 |
| 72 | -0.622359 | 1.566260 | -3.029922 | 0.2340401E+00 | 0.8796929E+00 | 0.3001350E+01 | 0.6962512E+01 | 0.1818907E-01 | 0.4018185E+00 | -0.5837138E+00 | -0.1818953E+00 |
| 73 | -0.494002 | 1.636217 | 1.828313 | 0.3028938E-01 | 0.1166415E+00 | 0.2916291E-01 | 0.1738778E+01 | 0.1656237E+00 | 0.2789081E-01 | -0.2662126E-01 | 0.1269555E-02 |
| 74 | -0.786186 | 1.887671 | 3.059234 | 0.1388101E+00 | 0.5303856E+00 | 0.9794602E+00 | 0.4834927E+01 | 0.3220851E-01 | 0.1952466E+00 | -0.2578968E+00 | -0.6265019E-01 |
| 75 | -0.759426 | 2.435304 | -1.867949 | 0.1137765E+00 | 0.4834394E+00 | 0.7083487E+00 | 0.3807956E+01 | 0.2767361E-01 | 0.1572781E+00 | -0.1936963E+00 | -0.3641822E-01 |
| 76 | -0.731184 | 2.993683 | 2.177275 | 0.7811864E-01 | 0.3122418E+00 | 0.2852556E+00 | 0.3150503E+01 | 0.1648330E-01 | 0.9302858E-01 | -0.1079967E+00 | -0.1496813E-01 |
| 77 | 0.186142 | -2.175919 | -0.987460 | 0.7546903E-02 | 0.2768311E-01 | 0.1294109E-02 | 0.7227913E+00 | 0.1070134E+01 | 0.5447564E-02 | -0.3974351E-02 | 0.1473213E-02 |
| 78 | 0.416265 | -0.551075 | 0.377221 | 0.1598022E+00 | 0.3864707E+00 | 0.8605142E+00 | 0.8390761E+01 | 0.1080972E-01 | 0.1995278E+00 | -0.3024378E+00 | -0.1029101E+00 |
| 79 | -0.421557 | -1.765910 | 2.800127 | 0.1559241E+00 | 0.6683624E+00 | 0.1410901E+01 | 0.4657181E+01 | 0.2196722E-01 | 0.2410889E+00 | -0.3150872E+00 | -0.7399831E-01 |
| 80 | -0.533804 | -0.615024 | -0.627085 | 0.2118383E+00 | 0.6175201E+00 | 0.1797590E+01 | 0.8400455E+01 | 0.1680855E-02 | 0.3190638E+00 | -0.4837475E+00 | -0.1646837E+00 |
| 81 | 1.636946 | 1.876700 | -0.503542 | 0.3890099E-01 | 0.1492373E+00 | 0.5136820E-01 | 0.2062229E+01 | 0.1257722E+00 | 0.3769628E-01 | -0.3808323E-01 | -0.3869513E-03 |
| 82 | 0.396138 | 0.415680 | -0.534854 | 0.1639836E+00 | 0.4031869E+00 | 0.9286684E+00 | 0.8396680E+01 | 0.8159208E-02 | 0.2082574E+00 | -0.3157182E+00 | -0.1074607E+00 |
| 83 | 0.419897 | 1.581463 | -1.758588 | 0.5884231E-01 | 0.2250029E+00 | 0.1425651E+00 | 0.2726306E+01 | 0.1900442E-01 | 0.6305993E-01 | -0.6986913E-01 | -0.6809205E-02 |
| 84 | 0.192985 | -2.960508 | 3.512126 | 0.2515233E+00 | 0.9273328E+00 | 0.3442169E+01 | 0.7447456E+01 | 0.2822049E-02 | 0.4423167E+00 | -0.6528002E+00 | -0.2104835E+00 |
| 85 | 0.679458 | -1.638921 | 1.854081 | 0.4724886E-01 | 0.1838944E+00 | 0.8351031E-01 | 0.2314001E+01 | 0.5419719E-01 | 0.4837956E-01 | -0.5078552E-01 | -0.2405961E-02 |
| 87 | 0.688558 | 1.726799 | 2.918352 | 0.1845562E+00 | 0.7579757E+00 | 0.1931697E+01 | 0.5438831E+01 | 0.3615992E-01 | 0.2981002E+00 | -0.4067065E+00 | -0.1086063E+00 |
| 88 | 0.728596 | 2.830001 | -2.014860 | 0.5606468E-01 | 0.2221342E+00 | 0.1344007E+00 | 0.2547690E+01 | 0.2238993E-01 | 0.6060275E-01 | -0.6567194E-01 | -0.5069199E-02 |
| 89 | -0.134014 | 2.930036 | -3.205772 | 0.2339383E+00 | 0.8527370E+00 | 0.2933251E+01 | 0.7177398E+01 | 0.2588921E-01 | 0.3971409E+00 | -0.5810975E+00 | -0.1839566E+00 |
| 90 | 0.167500 | 3.024272 | 3.437332 | 0.2425363E+00 | 0.8505691E+00 | 0.3072800E+01 | 0.7641844E+01 | 0.1244390E-02 | 0.4125914E+00 | -0.6125405E+00 | -0.1999491E+00 |
| 92 | 0.863646 | -2.891180 | 2.164466 | 0.1770027E+00 | 0.6726357E+00 | 0.1675191E+01 | 0.5716540E+01 | 0.6230443E-01 | 0.2723205E+00 | -0.3764820E+00 | -0.1041616E+00 |
| 95 | 1.535573 | -1.802980 | 0.406370 | 0.5886311E-01 | 0.2208039E+00 | 0.1392016E+00 | 0.2779788E+01 | 0.1833515E-01 | 0.6237516E-01 | -0.6954933E-01 | -0.7174178E-02 |
| 96 | 1.130630 | -1.815469 | 3.249217 | 0.2029655E+00 | 0.7509372E+00 | 0.2211489E+01 | 0.6432500E+01 | 0.5566985E-01 | 0.3264230E+00 | -0.4651117E+00 | -0.1386887E+00 |
| 97 | 1.898587 | -0.536796 | 1.637405 | 0.3181850E-01 | 0.1253644E+00 | 0.3406241E-01 | 0.1756191E+01 | 0.1390039E+00 | 0.3006756E-01 | -0.2879402E-01 | 0.1273542E-02 |
| 98 | 1.851467 | 0.682282 | -1.634577 | 0.4016469E-01 | 0.1617419E+00 | 0.6062141E-01 | 0.2006926E+01 | 0.5913549E-01 | 0.4048215E-01 | -0.4052883E-01 | -0.4667506E-04 |
| 99 | 2.020314 | 0.554743 | 2.741994 | 0.8323554E-01 | 0.3488267E+00 | 0.3492722E+00 | 0.3134619E+01 | 0.3208312E-01 | 0.1036977E+00 | -0.1201888E+00 | -0.1649106E-01 |
| 100 | 2.176995 | 0.854937 | -2.895957 | 0.1715582E+00 | 0.6438707E+00 | 0.1534334E+01 | 0.5668919E+01 | 0.6344014E-01 | 0.2593972E+00 | -0.3578268E+00 | -0.9842955E-01 |
| 102 | 1.671625 | -3.030290 | 0.780983 | 0.1027967E+00 | 0.3902048E+00 | 0.5079448E+00 | 0.3983692E+01 | 0.3103307E-01 | 0.1298031E+00 | -0.1620551E+00 | -0.3225193E-01 |
| 103 | 3.005402 | 2.204476 | -0.729789 | 0.1027435E+00 | 0.4070227E+00 | 0.5292506E+00 | 0.3815796E+01 | 0.1628314E-01 | 0.1325503E+00 | -0.1633449E+00 | -0.3079460E-01 |
| 104 | 1.898684 | 3.132856 | -0.817599 | 0.2048144E+00 | 0.7775245E+00 | 0.2279402E+01 | 0.6307151E+01 | 0.5689735E-01 | 0.3339192E+00 | -0.4734574E+00 | -0.1395381E+00 |
| 105 | 2.370322 | -1.897055 | -0.770571 | 0.1152172E+00 | 0.4877756E+00 | 0.7231292E+00 | 0.3854092E+01 | 0.2752644E-01 | 0.1596264E+00 | -0.1973090E+00 | -0.3768254E-01 |
| 107 | 2.262866 | -0.749377 | 3.002147 | 0.8581693E-01 | 0.3408288E+00 | 0.3522312E+00 | 0.3375710E+01 | 0.2518881E-01 | 0.1047439E+00 | -0.1242807E+00 | -0.1953674E-01 |
| 108 | 2.703190 | -0.457732 | -1.832557 | 0.1505314E+00 | 0.6364727E+00 | 0.1268661E+01 | 0.4611887E+01 | 0.2205850E-01 | 0.2283846E+00 | -0.2976511E+00 | -0.6926645E-01 |
| 109 | 2.939955 | 0.666627 | 1.730309 | 0.1630111E+00 | 0.6765730E+00 | 0.1497214E+01 | 0.4954429E+01 | 0.2127969E-01 | 0.2524302E+00 | -0.3357172E+00 | -0.8328696E-01 |
| 110 | 2.822241 | -2.033026 | 0.709416 | 0.4290172E-01 | 0.1680805E+00 | 0.7231820E-01 | 0.2155528E+01 | 0.5297221E-01 | 0.4310934E-01 | -0.4419856E-01 | -0.1089220E-02 |
| 111 | 2.726388 | 2.009468 | 0.582255 | 0.1123798E+00 | 0.4801588E+00 | 0.6943998E+00 | 0.3755852E+01 | 0.3071790E-01 | 0.1551684E+00 | -0.1902970E+00 | -0.3512865E-01 |
| 112 | 3.030978 | 3.478673 | 0.122166 | 0.2503843E+00 | 0.9050198E+00 | 0.3360905E+01 | 0.7573562E+01 | 0.1240590E-01 | 0.4364293E+00 | -0.6466036E+00 | -0.2101743E+00 |
| 113 | 3.187326 | -0.812018 | 1.894721 | 0.2049629E+00 | 0.7499732E+00 | 0.2207938E+01 | 0.6546755E+01 | 0.5390602E-01 | 0.3295743E+00 | -0.4716553E+00 | -0.1420810E+00 |
| 114 | 3.223410 | 1.077605 | -1.810096 | 0.1799925E+00 | 0.6731391E+00 | 0.1703986E+01 | 0.5873976E+01 | 0.5849818E-01 | 0.2769400E+00 | -0.3855952E+00 | -0.1086552E+00 |
| 115 | -3.175117 | -0.103312 | 3.069991 | 0.2569881E+00 | 0.9721365E+00 | 0.3703025E+01 | 0.7363329E+01 | 0.2184170E-02 | 0.4602794E+00 | -0.6775248E+00 | -0.2172453E+00 |
| 116 | -1.846816 | 2.705918 | -0.456310 | 0.1637434E+00 | 0.6958050E+00 | 0.1549221E+01 | 0.4853613E+01 | 0.2858147E-01 | 0.2566829E+00 | -0.3394144E+00 | -0.8273159E-01 |
| 118 | 1.714366 | 2.947927 | 0.671500 | 0.1567369E+00 | 0.6529062E+00 | 0.1403970E+01 | 0.4808925E+01 | 0.1979431E-01 | 0.2396417E+00 | -0.3160569E+00 | -0.7641518E-01 |
| 119 | 2.893574 | -3.216364 | -0.142694 | 0.2343857E+00 | 0.8471857E+00 | 0.2926985E+01 | 0.7247470E+01 | 0.2725489E-01 | 0.3970290E+00 | -0.5822616E+00 | -0.1852326E+00 |
| 120 | 3.502716 | 0.149801 | -2.958012 | 0.2392612E+00 | 0.8642619E+00 | 0.3044503E+01 | 0.7352271E+01 | 0.5181663E-02 | 0.4088056E+00 | -0.6015458E+00 | -0.1927402E+00 |
| 121 | 3.523620 | 0.123821 | 3.009130 | 0.2375639E+00 | 0.8406120E+00 | 0.2953088E+01 | 0.7469958E+01 | 0.8536946E-02 | 0.4017410E+00 | -0.5933290E+00 | -0.1915880E+00 |
| 122 | 0.807087 | 1.714030 | -3.006085 | 0.9659907E-01 | 0.3660339E+00 | 0.4419865E+00 | 0.3828659E+01 | 0.2342603E-01 | 0.1193981E+00 | -0.1472878E+00 | -0.2788964E-01 |
| 123 | 1.543123 | -3.110060 | -0.673596 | 0.2366573E+00 | 0.8729430E+00 | 0.3034881E+01 | 0.7147604E+01 | 0.1823416E-01 | 0.4054676E+00 | -0.5926995E+00 | -0.1872319E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | -2.168005 | 1.284271 | 1.137093 | 0.3160710E-01 | 0.1287164E+00 | 0.2374185E-01 | 0.1691558E+01 | -0.6469038E+01 | 0.3052487E-01 | -0.2887064E-01 | 0.1654231E-02 |
| 46 | -0.069459 | 0.063615 | 2.829533 | 0.4440986E-02 | 0.1821051E-01 | 0.3377489E-03 | 0.4540356E+00 | -0.1991164E+01 | 0.3379595E-02 | -0.2206561E-02 | 0.1173034E-02 |
| 48 | 2.211850 | 1.437143 | -1.065133 | 0.2187232E-01 | 0.7866553E-01 | 0.7793868E-02 | 0.1498488E+01 | -0.2785318E+01 | 0.1802256E-01 | -0.1637874E-01 | 0.1643821E-02 |
| 49 | -1.837598 | -0.694605 | 0.370670 | 0.6723028E-02 | 0.2680371E-01 | 0.7278493E-03 | 0.6156868E+00 | -0.1893121E+01 | 0.5154896E-02 | -0.3608866E-02 | 0.1546030E-02 |
| 57 | -0.971101 | 2.165584 | 1.538776 | 0.1964364E-01 | 0.6836024E-01 | 0.4719656E-02 | 0.1441604E+01 | -0.1812159E+01 | 0.1549956E-01 | -0.1390905E-01 | 0.1590503E-02 |
| 58 | 1.706053 | 0.520708 | 0.512150 | 0.6733382E-02 | 0.2652800E-01 | 0.5214012E-03 | 0.6236833E+00 | -0.1369334E+01 | 0.5110711E-02 | -0.3589422E-02 | 0.1521289E-02 |
| 59 | -0.534297 | -0.601314 | 1.519860 | 0.1008114E-01 | 0.4063495E-01 | 0.1306183E-02 | 0.7978035E+00 | -0.1432326E+01 | 0.8123271E-02 | -0.6087805E-02 | 0.2035466E-02 |
| 60 | -0.636715 | 1.469547 | -0.583251 | 0.1078154E-01 | 0.4329033E-01 | 0.1497629E-02 | 0.8375754E+00 | -0.1437543E+01 | 0.8725843E-02 | -0.6629103E-02 | 0.2096739E-02 |
| 63 | -0.879649 | 1.438167 | 2.115830 | 0.2614728E-01 | 0.1005533E+00 | 0.1161357E-01 | 0.1578561E+01 | -0.2198561E+01 | 0.2337260E-01 | -0.2160689E-01 | 0.1765711E-02 |
| 64 | 0.518831 | 0.473261 | 1.719618 | 0.6418015E-02 | 0.2501294E-01 | 0.4635574E-03 | 0.6106368E+00 | -0.1368513E+01 | 0.4805233E-02 | -0.3357231E-02 | 0.1448003E-02 |
| 67 | 0.457080 | 1.741616 | 0.559394 | 0.6687852E-02 | 0.2604926E-01 | 0.4956082E-03 | 0.6280038E+00 | -0.1355108E+01 | 0.5023169E-02 | -0.3534024E-02 | 0.1489145E-02 |
| 68 | -0.665601 | 0.358565 | -1.937208 | 0.7393863E-02 | 0.2570453E-01 | 0.7538093E-03 | 0.7522966E+00 | -0.2373359E+01 | 0.5089815E-02 | -0.3753497E-02 | 0.1336318E-02 |
| 71 | 0.415607 | -1.982257 | -0.745547 | 0.7297194E-02 | 0.2507155E-01 | 0.7110439E-03 | 0.7545564E+00 | -0.2358822E+01 | 0.4966838E-02 | -0.3665788E-02 | 0.1301050E-02 |
| 86 | 1.779198 | 1.815544 | 1.829148 | 0.1157186E-01 | 0.5666200E-01 | 0.2180185E-02 | 0.7199904E+00 | -0.1275644E+01 | 0.1114350E-01 | -0.8121508E-02 | 0.3021996E-02 |
| 91 | 1.398794 | -0.598423 | -0.683726 | 0.1157732E-01 | 0.4417234E-01 | 0.1808143E-02 | 0.9242932E+00 | -0.1661082E+01 | 0.9063230E-02 | -0.7083377E-02 | 0.1979853E-02 |
| 93 | 1.579964 | -0.991674 | 2.189175 | 0.2013500E-01 | 0.7027857E-01 | 0.5135142E-02 | 0.1461200E+01 | -0.1874426E+01 | 0.1599189E-01 | -0.1441413E-01 | 0.1577754E-02 |
| 94 | 0.941202 | 2.214236 | -1.471752 | 0.2630677E-01 | 0.1001951E+00 | 0.1155162E-01 | 0.1600340E+01 | -0.2157179E+01 | 0.2338029E-01 | -0.2171179E-01 | 0.1668498E-02 |
| 101 | 1.361159 | 1.075556 | -2.136084 | 0.2909031E-01 | 0.1181233E+00 | 0.2081591E-01 | 0.1605184E+01 | -0.1519043E+02 | 0.2758762E-01 | -0.2564441E-01 | 0.1943209E-02 |
| 106 | 2.234848 | -1.504767 | 0.935738 | 0.2278116E-01 | 0.8441125E-01 | 0.8091670E-02 | 0.1494534E+01 | -0.2113006E+01 | 0.1932502E-01 | -0.1754723E-01 | 0.1777792E-02 |
| 117 | 1.228137 | -2.213706 | 1.086881 | 0.3145860E-01 | 0.1263894E+00 | 0.2209794E-01 | 0.1709233E+01 | -0.4028336E+01 | 0.3006611E-01 | -0.2853487E-01 | 0.1531244E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 65 | 1.069136 | 1.076614 | 1.113057 | 0.3723769E-02 | 0.1457572E-01 | 0.7708592E-04 | 0.4229488E+00 | -0.1698677E+00 | 0.2686152E-02 | -0.1728375E-02 | 0.9577773E-03 |
| 70 | 0.041367 | 0.027751 | 2.349593 | 0.4129319E-02 | 0.1682272E-01 | 0.1420382E-03 | 0.4353592E+00 | -0.2906680E+00 | 0.3108950E-02 | -0.2012220E-02 | 0.1096730E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 85 | 1 | 13 | 2.402701 | 2.404796 | 28 |
| 2 | 79 | 1 | 24 | 1.890928 | 1.891100 | 27 |
| 3 | 96 | 1 | 33 | 1.806136 | 1.806448 | 24 |
| 4 | 92 | 1 | 39 | 1.859586 | 1.860096 | 23 |
| 5 | 84 | 1 | 41 | 1.725477 | 1.725492 | 23 |
| 6 | 119 | 2 | 5 | 1.726678 | 1.726728 | 23 |
| 7 | 83 | 3 | 15 | 2.297078 | 2.298421 | 27 |
| 8 | 72 | 3 | 23 | 1.725844 | 1.725883 | 24 |
| 9 | 75 | 3 | 25 | 1.991228 | 1.991584 | 26 |
| 10 | 89 | 3 | 26 | 1.727133 | 1.727184 | 25 |
| 11 | 122 | 3 | 34 | 2.077013 | 2.078015 | 25 |
| 12 | 88 | 3 | 40 | 2.307157 | 2.307812 | 28 |
| 13 | 73 | 4 | 16 | 2.580919 | 2.582250 | 32 |
| 14 | 90 | 4 | 21 | 1.713409 | 1.713425 | 25 |
| 15 | 87 | 4 | 22 | 1.807169 | 1.807706 | 25 |
| 16 | 55 | 4 | 27 | 1.946267 | 1.946683 | 29 |
| 17 | 74 | 4 | 35 | 1.932410 | 1.933197 | 27 |
| 18 | 76 | 4 | 38 | 2.158512 | 2.159863 | 30 |
| 19 | 95 | 5 | 13 | 2.300071 | 2.301329 | 27 |
| 20 | 105 | 5 | 18 | 1.986160 | 1.986464 | 25 |
| 21 | 123 | 5 | 28 | 1.721688 | 1.721719 | 22 |
| 22 | 110 | 5 | 29 | 2.416600 | 2.417284 | 29 |
| 23 | 102 | 5 | 39 | 2.051944 | 2.052955 | 25 |
| 24 | 112 | 6 | 8 | 1.727951 | 1.727961 | 21 |
| 25 | 81 | 6 | 15 | 2.482105 | 2.483608 | 29 |
| 26 | 111 | 6 | 20 | 2.023716 | 2.023964 | 25 |
| 27 | 118 | 6 | 27 | 1.892468 | 1.892954 | 24 |
| 28 | 103 | 6 | 31 | 2.069183 | 2.069962 | 25 |
| 29 | 104 | 6 | 40 | 1.805638 | 1.806038 | 24 |
| 30 | 53 | 7 | 9 | 1.726194 | 1.726207 | 22 |
| 31 | 44 | 7 | 16 | 2.394503 | 2.396385 | 31 |
| 32 | 116 | 7 | 25 | 1.873149 | 1.873334 | 23 |
| 33 | 50 | 7 | 32 | 1.888685 | 1.889211 | 26 |
| 34 | 56 | 7 | 38 | 1.798590 | 1.798857 | 28 |
| 35 | 62 | 10 | 16 | 2.293009 | 2.294580 | 30 |
| 36 | 52 | 10 | 17 | 1.914093 | 1.915042 | 26 |
| 37 | 61 | 10 | 24 | 1.960156 | 1.960364 | 26 |
| 38 | 47 | 10 | 32 | 1.995389 | 1.996228 | 25 |
| 39 | 54 | 10 | 35 | 1.969111 | 1.969875 | 28 |
| 40 | 115 | 10 | 37 | 1.717011 | 1.717027 | 21 |
| 41 | 97 | 11 | 13 | 2.552266 | 2.553524 | 29 |
| 42 | 121 | 11 | 19 | 1.721259 | 1.721286 | 24 |
| 43 | 109 | 11 | 20 | 1.852726 | 1.853161 | 24 |
| 44 | 99 | 11 | 22 | 2.123457 | 2.124012 | 27 |
| 45 | 113 | 11 | 29 | 1.780180 | 1.780520 | 23 |
| 46 | 107 | 11 | 33 | 2.119634 | 2.120759 | 26 |
| 47 | 98 | 12 | 15 | 2.454011 | 2.455566 | 29 |
| 48 | 108 | 12 | 18 | 1.881098 | 1.881265 | 25 |
| 49 | 120 | 12 | 30 | 1.717464 | 1.717492 | 23 |
| 50 | 114 | 12 | 31 | 1.826293 | 1.826637 | 23 |
| 51 | 100 | 12 | 34 | 1.847183 | 1.847737 | 25 |
| 52 | 78 | 13 | 36 | 1.765227 | 1.765251 | 25 |
| 53 | 51 | 14 | 17 | 3.080860 | 3.099585 | 35 |
| 54 | 66 | 14 | 23 | 3.095423 | 3.144688 | 35 |
| 55 | 77 | 14 | 28 | 3.104230 | 3.158913 | 35 |
| 56 | 80 | 14 | 36 | 1.637675 | 1.637687 | 23 |
| 57 | 82 | 15 | 36 | 1.754116 | 1.754155 | 24 |
| 58 | 69 | 16 | 36 | 1.756217 | 1.756274 | 25 |
| 59 | 43 | 17 | 42 | 0.979759 | 0.979994 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 124485.05 |
| System | 312.98 |
| Elapsed | 125502.86 |
Report data
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