GENERAL INFO
| Title: | /PMoW P01Mo04W05O34-2H-iso-23130 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115014 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo4O34PW5 |
| 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: | -7 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.04 |
| Elapsed | 0.52 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.43 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -302.5810 | eV |
| Kinetic Energy | 350.8636 | eV |
| Coulomb (Steric+OrbInt) Energy | -43.0645 | eV |
| XC Energy | -340.8665 | eV |
| Solvation | -61.1424 | eV |
| Total Bonding Energy | -396.7908 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000063376 |
| Orthogonalized Fragments: | 0.00039420116551 |
| SCF: | 0.00024448730567 |
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 |
|---|---|---|---|
| -20.78280066 | 3.66498538 | 1.36508246 | 21.14758547 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 72.21946333 | 20.29030242 | -2.45439357 | -32.74833171 | 8.08778558 | -39.47113162 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.693802 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.476 | 40.501 | 194.658 | 283.636 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 116.373 | 118.150 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 183.813 | 189.775 | |
| G (kJ.mol-1 // kcal.mol-1) | -38141.5 // -9116 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.356672 | -3.036163 | -1.824351 |
| W | -0.058555 | -0.067881 | -3.574399 |
| W | 0.434078 | -3.055019 | 1.891789 |
| W | 3.008666 | -0.652080 | -1.885609 |
| W | -0.487056 | 3.153735 | -1.722691 |
| O | -0.087569 | 0.151164 | -5.319230 |
| O | 3.843011 | 3.652945 | 0.040006 |
| O | 0.077410 | 0.131347 | 5.423501 |
| O | 0.462534 | -0.728149 | -1.234849 |
| O | -1.681398 | -0.161312 | 0.146199 |
| O | 0.275088 | 1.464423 | 0.033867 |
| O | 0.536016 | -0.740924 | 1.327535 |
| O | -1.307272 | -3.183263 | 1.690430 |
| O | 0.105943 | 1.776509 | -2.955189 |
| O | -1.748071 | -0.281310 | 3.389193 |
| O | 2.954519 | 1.336860 | -1.332822 |
| O | -2.181600 | 2.184300 | -1.752178 |
| O | 3.312716 | -0.838639 | -0.005156 |
| O | -2.136632 | 1.997330 | 1.514573 |
| O | 0.888492 | -3.273767 | 0.025630 |
| O | 0.099596 | 1.699408 | 3.009961 |
| O | -1.372539 | -3.153146 | -1.526761 |
| O | 2.934681 | 1.343324 | 1.345255 |
| O | -1.791679 | -0.082150 | -3.118510 |
| O | 2.004961 | -0.060867 | -3.364455 |
| O | -0.843185 | 4.498677 | -2.787178 |
| O | 1.343252 | 3.516519 | -1.318395 |
| O | 0.345096 | -2.052647 | 3.577289 |
| O | 2.438684 | -2.390925 | -2.057608 |
| O | -0.986605 | 3.873097 | -0.037492 |
| O | 2.544667 | -2.414979 | 2.067996 |
| O | 0.873119 | -4.642013 | 2.525852 |
| O | 2.145590 | -0.078498 | 3.436538 |
| O | 0.168678 | -2.000426 | -3.482885 |
| O | 1.271691 | 3.504144 | 1.335718 |
| O | 0.747209 | -4.619719 | -2.496553 |
| O | 4.639405 | -0.706382 | -2.533966 |
| O | -1.051796 | 4.293480 | 2.784203 |
| O | 4.729921 | -0.681977 | 2.493822 |
| Mo | -0.514786 | 3.004550 | 1.741759 |
| Mo | 3.063404 | -0.664112 | 1.954394 |
| Mo | 2.498912 | 2.536590 | 0.010117 |
| Mo | -0.028082 | -0.139327 | 3.693437 |
| P | -0.168535 | -0.065735 | 0.066414 |
| H | -2.040816 | 1.129354 | 0.958907 |
| H | -2.106037 | 1.264555 | -2.154104 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 46 |
| 3,-1 | 67 |
| 3,+1 | 32 |
| 3,+3 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.356672 | -3.036163 | -1.824351 | 0.4361415E+07 |
| 2 | -0.058555 | -0.067881 | -3.574399 | 0.4361415E+07 |
| 3 | 0.434078 | -3.055019 | 1.891789 | 0.4361415E+07 |
| 4 | 3.008666 | -0.652080 | -1.885609 | 0.4361415E+07 |
| 5 | -0.487056 | 3.153735 | -1.722691 | 0.4361415E+07 |
| 6 | -0.087569 | 0.151164 | -5.319230 | 0.3192186E+03 |
| 7 | 3.843011 | 3.652945 | 0.040006 | 0.3193633E+03 |
| 8 | 0.077410 | 0.131347 | 5.423501 | 0.3193415E+03 |
| 9 | 0.462534 | -0.728149 | -1.234849 | 0.3187920E+03 |
| 10 | -1.681398 | -0.161312 | 0.146199 | 0.3189138E+03 |
| 11 | 0.275088 | 1.464423 | 0.033867 | 0.3187882E+03 |
| 12 | 0.536016 | -0.740924 | 1.327535 | 0.3188020E+03 |
| 13 | -1.307272 | -3.183263 | 1.690430 | 0.3192608E+03 |
| 14 | 0.105943 | 1.776509 | -2.955189 | 0.3188464E+03 |
| 15 | -1.748071 | -0.281310 | 3.389193 | 0.3194052E+03 |
| 16 | 2.954519 | 1.336860 | -1.332822 | 0.3190152E+03 |
| 17 | -2.181600 | 2.184300 | -1.752178 | 0.3187136E+03 |
| 18 | 3.312716 | -0.838639 | -0.005156 | 0.3189049E+03 |
| 19 | -2.136632 | 1.997330 | 1.514573 | 0.3188400E+03 |
| 20 | 0.888492 | -3.273767 | 0.025630 | 0.3188117E+03 |
| 21 | 0.099596 | 1.699408 | 3.009961 | 0.3189714E+03 |
| 22 | -1.372539 | -3.153146 | -1.526761 | 0.3192554E+03 |
| 23 | 2.934681 | 1.343324 | 1.345255 | 0.3190782E+03 |
| 24 | -1.791679 | -0.082150 | -3.118510 | 0.3191723E+03 |
| 25 | 2.004961 | -0.060867 | -3.364455 | 0.3189482E+03 |
| 26 | -0.843185 | 4.498677 | -2.787178 | 0.3192441E+03 |
| 27 | 1.343252 | 3.516519 | -1.318395 | 0.3189898E+03 |
| 28 | 0.345096 | -2.052647 | 3.577289 | 0.3189542E+03 |
| 29 | 2.438684 | -2.390925 | -2.057608 | 0.3190140E+03 |
| 30 | -0.986605 | 3.873097 | -0.037492 | 0.3189863E+03 |
| 31 | 2.544667 | -2.414979 | 2.067996 | 0.3191278E+03 |
| 32 | 0.873119 | -4.642013 | 2.525852 | 0.3192061E+03 |
| 33 | 2.145590 | -0.078498 | 3.436538 | 0.3191310E+03 |
| 34 | 0.168678 | -2.000426 | -3.482885 | 0.3188870E+03 |
| 35 | 1.271691 | 3.504144 | 1.335718 | 0.3190774E+03 |
| 36 | 0.747209 | -4.619719 | -2.496553 | 0.3192027E+03 |
| 37 | 4.639405 | -0.706382 | -2.533966 | 0.3192278E+03 |
| 38 | -1.051796 | 4.293480 | 2.784203 | 0.3193868E+03 |
| 39 | 4.729921 | -0.681977 | 2.493822 | 0.3193393E+03 |
| 40 | -0.514786 | 3.004550 | 1.741759 | 0.1240650E+06 |
| 41 | 3.063404 | -0.664112 | 1.954394 | 0.1240651E+06 |
| 42 | 2.498912 | 2.536590 | 0.010117 | 0.1240650E+06 |
| 43 | -0.028082 | -0.139327 | 3.693437 | 0.1240649E+06 |
| 44 | -0.168535 | -0.065735 | 0.066414 | 0.2439630E+04 |
| 45 | -2.040816 | 1.129354 | 0.958907 | 0.4043755E+00 |
| 46 | -2.106037 | 1.264555 | -2.154104 | 0.4333366E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -1.986670 | 0.828990 | -2.483303 | 0.4691711E-01 | 0.1278377E+00 | 0.9158610E-01 | 0.3289826E+01 | 0.1115740E-01 | 0.3882978E-01 | -0.4570013E-01 | -0.6870350E-02 |
| 49 | -1.856255 | 0.987553 | -0.853333 | 0.8570819E-02 | 0.3358932E-01 | 0.1912960E-02 | 0.7364035E+00 | 0.2209192E+00 | 0.6628857E-02 | -0.4860385E-02 | 0.1768473E-02 |
| 50 | -1.905475 | 0.731074 | 0.709144 | 0.6554155E-01 | 0.1312105E+00 | 0.1753754E+00 | 0.5595500E+01 | 0.1469045E-01 | 0.5245962E-01 | -0.7211660E-01 | -0.1965698E-01 |
| 51 | -1.601017 | -0.108776 | 1.798166 | 0.5763382E-02 | 0.2215643E-01 | 0.7108883E-03 | 0.5762033E+00 | 0.6077223E+00 | 0.4224680E-02 | -0.2910253E-02 | 0.1314427E-02 |
| 53 | -1.888211 | 0.850024 | 2.447310 | 0.8821473E-02 | 0.3462902E-01 | 0.2181182E-02 | 0.7494481E+00 | 0.7333754E-01 | 0.6852863E-02 | -0.5048472E-02 | 0.1804391E-02 |
| 54 | -2.047837 | 2.001348 | -0.133005 | 0.5643211E-02 | 0.2224524E-01 | 0.6753111E-03 | 0.5540980E+00 | 0.1477055E+01 | 0.4221125E-02 | -0.2880940E-02 | 0.1340185E-02 |
| 57 | -0.506223 | -3.122425 | 1.783633 | 0.2306887E+00 | 0.8858648E+00 | 0.2961565E+01 | 0.6749781E+01 | 0.8768687E-02 | 0.3967855E+00 | -0.5721049E+00 | -0.1753193E+00 |
| 58 | -0.576868 | -3.097007 | -1.664002 | 0.2301879E+00 | 0.8864106E+00 | 0.2953167E+01 | 0.6721233E+01 | 0.1050234E-01 | 0.3959756E+00 | -0.5703486E+00 | -0.1743730E+00 |
| 60 | 1.534868 | -2.701948 | 1.979218 | 0.7316967E-01 | 0.2916535E+00 | 0.2450882E+00 | 0.3024343E+01 | 0.6389885E-02 | 0.8536144E-01 | -0.9780949E-01 | -0.1244805E-01 |
| 62 | 0.065952 | -1.091835 | -3.505969 | 0.1407867E+00 | 0.5528322E+00 | 0.1045966E+01 | 0.4749224E+01 | 0.3949993E-01 | 0.2015355E+00 | -0.2648630E+00 | -0.6332747E-01 |
| 63 | 0.014333 | 0.549865 | 0.054184 | 0.1878618E+00 | 0.5701013E+00 | 0.1676021E+01 | 0.7448327E+01 | 0.5223831E-02 | 0.2719461E+00 | -0.4013669E+00 | -0.1294208E+00 |
| 66 | 0.171915 | -1.144987 | 3.610453 | 0.1317720E+00 | 0.5038961E+00 | 0.8762679E+00 | 0.4666350E+01 | 0.3963011E-01 | 0.1819558E+00 | -0.2379376E+00 | -0.5598180E-01 |
| 69 | 0.195447 | -0.389799 | -2.359915 | 0.3843263E-01 | 0.1451471E+00 | 0.5062938E-01 | 0.2077965E+01 | 0.1348611E-01 | 0.3675830E-01 | -0.3722981E-01 | -0.4715149E-03 |
| 71 | 0.085805 | -0.335729 | -0.456950 | 0.1885237E+00 | 0.5798018E+00 | 0.1722037E+01 | 0.7366762E+01 | 0.7160051E-02 | 0.2746029E+00 | -0.4042554E+00 | -0.1296524E+00 |
| 72 | 0.117132 | -0.340042 | 0.572608 | 0.1874593E+00 | 0.5644066E+00 | 0.1655319E+01 | 0.7496630E+01 | 0.2197542E-02 | 0.2703656E+00 | -0.3996295E+00 | -0.1292639E+00 |
| 74 | 0.245448 | -0.431652 | 2.471060 | 0.3528285E-01 | 0.1359461E+00 | 0.4378668E-01 | 0.1923914E+01 | 0.4667751E-01 | 0.3355555E-01 | -0.3312457E-01 | 0.4309814E-03 |
| 75 | -0.074439 | 0.049856 | -4.516535 | 0.2305572E+00 | 0.8442231E+00 | 0.2849992E+01 | 0.7075986E+01 | 0.1232898E-01 | 0.3896085E+00 | -0.5681612E+00 | -0.1785527E+00 |
| 77 | 1.104775 | -0.111065 | 3.539096 | 0.7368299E-01 | 0.2965645E+00 | 0.2521492E+00 | 0.3009119E+01 | 0.8646853E-02 | 0.8661067E-01 | -0.9908021E-01 | -0.1246954E-01 |
| 78 | 0.028842 | 0.004787 | 4.616997 | 0.2176737E+00 | 0.7925578E+00 | 0.2503276E+01 | 0.6848449E+01 | 0.1535618E-01 | 0.3582509E+00 | -0.5183624E+00 | -0.1601115E+00 |
| 79 | -1.600550 | 0.007998 | -1.495878 | 0.5874512E-02 | 0.2200205E-01 | 0.6757641E-03 | 0.5990131E+00 | 0.1053095E+01 | 0.4216155E-02 | -0.2931797E-02 | 0.1284358E-02 |
| 80 | 1.027789 | -0.068125 | -3.444977 | 0.1026494E+00 | 0.4160052E+00 | 0.5315442E+00 | 0.3727708E+01 | 0.3784806E-02 | 0.1339486E+00 | -0.1638960E+00 | -0.2994732E-01 |
| 85 | 0.025531 | 0.906594 | -3.232002 | 0.1362470E+00 | 0.5609597E+00 | 0.1019989E+01 | 0.4431593E+01 | 0.1162377E-01 | 0.1970743E+00 | -0.2539087E+00 | -0.5683440E-01 |
| 88 | 0.488592 | 3.330939 | -1.497867 | 0.1554095E+00 | 0.6232024E+00 | 0.1318445E+01 | 0.4967221E+01 | 0.4032504E-01 | 0.2328497E+00 | -0.3098989E+00 | -0.7704913E-01 |
| 91 | 0.430395 | 3.251958 | 1.512013 | 0.1506651E+00 | 0.5880959E+00 | 0.1185259E+01 | 0.4998652E+01 | 0.6247306E-01 | 0.2205029E+00 | -0.2939819E+00 | -0.7347895E-01 |
| 99 | 1.701704 | -0.686480 | -1.542531 | 0.2810240E-01 | 0.1026244E+00 | 0.2208412E-01 | 0.1744222E+01 | 0.5345711E-01 | 0.2456238E-01 | -0.2346867E-01 | 0.1093710E-02 |
| 101 | 1.770164 | -0.696385 | 1.619580 | 0.2788500E-01 | 0.1094648E+00 | 0.2507141E-01 | 0.1614196E+01 | 0.4876159E-01 | 0.2560655E-01 | -0.2384688E-01 | 0.1759665E-02 |
| 107 | -0.123856 | 2.192119 | 0.874119 | 0.4224954E-01 | 0.1656871E+00 | 0.6747847E-01 | 0.2131544E+01 | 0.3368003E-01 | 0.4232991E-01 | -0.4323804E-01 | -0.9081333E-03 |
| 108 | -0.801591 | 3.692960 | 2.296959 | 0.2238381E+00 | 0.8222254E+00 | 0.2674131E+01 | 0.6915850E+01 | 0.8966928E-03 | 0.3739704E+00 | -0.5423844E+00 | -0.1684140E+00 |
| 109 | -0.747923 | 3.520795 | -0.816210 | 0.1594370E+00 | 0.6324472E+00 | 0.1381853E+01 | 0.5107840E+01 | 0.5270538E-01 | 0.2400095E+00 | -0.3219072E+00 | -0.8189769E-01 |
| 110 | -0.679559 | 3.880426 | -2.297607 | 0.2348197E+00 | 0.8508524E+00 | 0.2940941E+01 | 0.7238522E+01 | 0.2821000E-02 | 0.3984301E+00 | -0.5841472E+00 | -0.1857170E+00 |
| 111 | -0.182005 | 2.407955 | -2.367757 | 0.1401120E+00 | 0.5821688E+00 | 0.1087929E+01 | 0.4473939E+01 | 0.1639754E-01 | 0.2055526E+00 | -0.2655630E+00 | -0.6001041E-01 |
| 112 | -0.107869 | 2.269790 | -0.827826 | 0.3336780E-01 | 0.1226388E+00 | 0.3430681E-01 | 0.1943262E+01 | 0.2423375E-01 | 0.3036976E-01 | -0.3007983E-01 | 0.2899294E-03 |
| 113 | -0.199546 | 2.300605 | 2.400218 | 0.1388592E+00 | 0.5715656E+00 | 0.1043492E+01 | 0.4489227E+01 | 0.2432287E-01 | 0.2021729E+00 | -0.2614544E+00 | -0.5928152E-01 |
| 115 | 1.443653 | -2.680434 | -1.940704 | 0.7688709E-01 | 0.3084282E+00 | 0.2753903E+00 | 0.3106096E+01 | 0.4532413E-02 | 0.9132167E-01 | -0.1055363E+00 | -0.1421463E-01 |
| 116 | 2.969760 | 0.393015 | -1.582246 | 0.1025488E+00 | 0.4235385E+00 | 0.5455335E+00 | 0.3655427E+01 | 0.1522607E-01 | 0.1350987E+00 | -0.1643127E+00 | -0.2921405E-01 |
| 118 | 2.985112 | 0.381506 | 1.622884 | 0.8871943E-01 | 0.3638045E+00 | 0.3908848E+00 | 0.3342794E+01 | 0.1055444E-01 | 0.1113059E+00 | -0.1316607E+00 | -0.2035478E-01 |
| 119 | 3.889384 | -0.681890 | -2.236267 | 0.2325356E+00 | 0.8365308E+00 | 0.2861474E+01 | 0.7243477E+01 | 0.2669080E-02 | 0.3918965E+00 | -0.5746602E+00 | -0.1827638E+00 |
| 120 | 3.952765 | -0.673674 | 2.242657 | 0.2192645E+00 | 0.7844962E+00 | 0.2503834E+01 | 0.7003302E+01 | 0.3639355E-02 | 0.3596687E+00 | -0.5232134E+00 | -0.1635447E+00 |
| 122 | -1.355337 | 2.454923 | 1.601043 | 0.1438290E+00 | 0.5451199E+00 | 0.1052277E+01 | 0.4991123E+01 | 0.1010731E+00 | 0.2042184E+00 | -0.2721567E+00 | -0.6793837E-01 |
| 123 | -0.945706 | -0.216122 | 3.527458 | 0.2182733E+00 | 0.8372802E+00 | 0.2615582E+01 | 0.6512433E+01 | 0.1581334E-01 | 0.3667438E+00 | -0.5241676E+00 | -0.1574238E+00 |
| 124 | -0.989354 | -0.072956 | -3.322723 | 0.2116099E+00 | 0.8180323E+00 | 0.2469387E+01 | 0.6329987E+01 | 0.1875479E-01 | 0.3520943E+00 | -0.4996805E+00 | -0.1475862E+00 |
| 125 | -0.784766 | -0.103506 | 0.099552 | 0.2209923E+00 | 0.9226454E+00 | 0.3119969E+01 | 0.6033094E+01 | 0.2172131E-01 | 0.3857078E+00 | -0.5407543E+00 | -0.1550465E+00 |
| 126 | 0.260533 | -2.470055 | -2.692951 | 0.1353011E+00 | 0.5265691E+00 | 0.9538495E+00 | 0.4666524E+01 | 0.3313810E-01 | 0.1901468E+00 | -0.2486513E+00 | -0.5850454E-01 |
| 127 | 0.630974 | -3.149833 | -0.837429 | 0.1400575E+00 | 0.5785862E+00 | 0.1089575E+01 | 0.4498722E+01 | 0.4611855E-02 | 0.2048851E+00 | -0.2651237E+00 | -0.6023858E-01 |
| 128 | 0.666734 | -3.158851 | 0.895937 | 0.1423256E+00 | 0.5898028E+00 | 0.1130886E+01 | 0.4532918E+01 | 0.4138255E-02 | 0.2096974E+00 | -0.2719442E+00 | -0.6224674E-01 |
| 129 | 0.672037 | -3.910870 | 2.234578 | 0.2271472E+00 | 0.8421849E+00 | 0.2787432E+01 | 0.6919129E+01 | 0.1763975E-01 | 0.3831636E+00 | -0.5557809E+00 | -0.1726173E+00 |
| 130 | 0.388217 | -2.506673 | 2.775102 | 0.1358631E+00 | 0.5294520E+00 | 0.9641743E+00 | 0.4673284E+01 | 0.3542677E-01 | 0.1913370E+00 | -0.2503110E+00 | -0.5897399E-01 |
| 131 | 0.399725 | -1.847632 | -1.495188 | 0.4847731E-01 | 0.1874116E+00 | 0.9138691E-01 | 0.2369814E+01 | 0.1860397E-01 | 0.4974071E-01 | -0.5262852E-01 | -0.2887809E-02 |
| 133 | 0.568266 | -3.890158 | -2.187742 | 0.2273560E+00 | 0.8424202E+00 | 0.2790222E+01 | 0.6927795E+01 | 0.1791902E-01 | 0.3835748E+00 | -0.5565446E+00 | -0.1729697E+00 |
| 136 | 3.156762 | -0.741309 | -0.879996 | 0.1495192E+00 | 0.6282792E+00 | 0.1266583E+01 | 0.4619790E+01 | 0.1190925E-01 | 0.2256515E+00 | -0.2942331E+00 | -0.6858166E-01 |
| 137 | 3.180387 | -0.745234 | 0.920149 | 0.1181781E+00 | 0.5011034E+00 | 0.7585262E+00 | 0.3913637E+01 | 0.9945068E-02 | 0.1652313E+00 | -0.2051867E+00 | -0.3995542E-01 |
| 138 | -2.121431 | 1.471207 | -2.064164 | 0.3087773E+00 | -0.1529176E+01 | 0.5246569E+01 | -0.6356694E+01 | 0.4873166E-02 | 0.1501583E+00 | -0.6826106E+00 | -0.5324523E+00 |
| 139 | 0.472669 | -1.863012 | 1.576332 | 0.4876620E-01 | 0.1862991E+00 | 0.9115122E-01 | 0.2407691E+01 | 0.2073158E-01 | 0.4973945E-01 | -0.5290414E-01 | -0.3164686E-02 |
| 140 | 2.730658 | 1.887939 | -0.693411 | 0.1632847E+00 | 0.6704468E+00 | 0.1481152E+01 | 0.5013699E+01 | 0.3647951E-01 | 0.2518002E+00 | -0.3359887E+00 | -0.8418852E-01 |
| 141 | -1.371939 | 2.618110 | -1.743499 | 0.1423159E+00 | 0.5400947E+00 | 0.1041680E+01 | 0.4949548E+01 | 0.1119589E+00 | 0.2014002E+00 | -0.2677766E+00 | -0.6637648E-01 |
| 144 | 2.689706 | -1.579710 | -1.972647 | 0.1872266E+00 | 0.7233331E+00 | 0.1909466E+01 | 0.5837416E+01 | 0.4376542E-01 | 0.2964887E+00 | -0.4121441E+00 | -0.1156554E+00 |
| 145 | 3.215316 | 3.133488 | 0.026249 | 0.2214272E+00 | 0.8029846E+00 | 0.2588029E+01 | 0.6954901E+01 | 0.1840953E-02 | 0.3665257E+00 | -0.5323053E+00 | -0.1657796E+00 |
| 146 | 0.035138 | 0.822986 | 3.318578 | 0.1240813E+00 | 0.5067222E+00 | 0.8171485E+00 | 0.4197788E+01 | 0.2668425E-02 | 0.1730834E+00 | -0.2194862E+00 | -0.4640283E-01 |
| 147 | 1.364480 | 1.963045 | 0.024037 | 0.3771988E-01 | 0.1498000E+00 | 0.5332055E-01 | 0.1951574E+01 | 0.1450919E-01 | 0.3714775E-01 | -0.3684549E-01 | 0.3022561E-03 |
| 148 | 1.840305 | 3.030234 | 0.697896 | 0.1043278E+00 | 0.4066928E+00 | 0.5308216E+00 | 0.3917540E+01 | 0.3155521E-01 | 0.1341669E+00 | -0.1666607E+00 | -0.3249373E-01 |
| 149 | 2.561348 | -0.350555 | 2.731000 | 0.1753926E+00 | 0.6707477E+00 | 0.1628954E+01 | 0.5645980E+01 | 0.4931817E-01 | 0.2695841E+00 | -0.3714813E+00 | -0.1018972E+00 |
| 150 | 1.874720 | 3.038134 | -0.681813 | 0.1124412E+00 | 0.4503037E+00 | 0.6411081E+00 | 0.4008514E+01 | 0.2924522E-01 | 0.1502610E+00 | -0.1879461E+00 | -0.3768506E-01 |
| 151 | 2.458221 | -0.333931 | -2.664420 | 0.1665300E+00 | 0.6539844E+00 | 0.1502369E+01 | 0.5311289E+01 | 0.3331594E-01 | 0.2537266E+00 | -0.3439571E+00 | -0.9023049E-01 |
| 152 | 2.720484 | 1.890391 | 0.709880 | 0.1697280E+00 | 0.6990155E+00 | 0.1612152E+01 | 0.5129189E+01 | 0.3902105E-01 | 0.2658935E+00 | -0.3570332E+00 | -0.9113966E-01 |
| 153 | -0.753410 | 3.442240 | 0.799087 | 0.1074630E+00 | 0.4177049E+00 | 0.5625159E+00 | 0.4007210E+01 | 0.2605367E-01 | 0.1393605E+00 | -0.1742947E+00 | -0.3493423E-01 |
| 154 | 2.773341 | -1.589823 | 2.008481 | 0.1795059E+00 | 0.6832463E+00 | 0.1707558E+01 | 0.5761035E+01 | 0.5345437E-01 | 0.2778830E+00 | -0.3849544E+00 | -0.1070714E+00 |
| 155 | -2.060052 | 1.323443 | 1.082177 | 0.2817962E+00 | -0.1311071E+01 | 0.4293908E+01 | -0.6366182E+01 | 0.2133451E-02 | 0.1292597E+00 | -0.5862870E+00 | -0.4570273E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.716198 | 0.267964 | -1.462750 | 0.5780571E-02 | 0.2148490E-01 | 0.5061415E-03 | 0.5971698E+00 | -0.2313516E+01 | 0.4115405E-02 | -0.2859586E-02 | 0.1255819E-02 |
| 52 | -1.705994 | 0.167418 | 1.832260 | 0.5651200E-02 | 0.2192821E-01 | 0.5236002E-03 | 0.5634358E+00 | -0.2260502E+01 | 0.4169499E-02 | -0.2856946E-02 | 0.1312554E-02 |
| 55 | -2.019829 | 1.682571 | -0.187437 | 0.5540994E-02 | 0.2173125E-01 | 0.5179371E-03 | 0.5501840E+00 | -0.2391784E+01 | 0.4120049E-02 | -0.2807286E-02 | 0.1312763E-02 |
| 56 | -1.432129 | 1.036677 | 2.553944 | 0.7711341E-02 | 0.3445019E-01 | 0.1007398E-02 | 0.6020577E+00 | -0.1517022E+01 | 0.6605906E-02 | -0.4599265E-02 | 0.2006641E-02 |
| 59 | -1.373403 | -0.064495 | -1.519706 | 0.5820278E-02 | 0.2264708E-01 | 0.5741122E-03 | 0.5730253E+00 | -0.2585481E+01 | 0.4315236E-02 | -0.2968702E-02 | 0.1346534E-02 |
| 61 | 1.579852 | -1.468645 | 2.913834 | 0.1184634E-01 | 0.5364080E-01 | 0.1900333E-02 | 0.7908453E+00 | -0.1256198E+01 | 0.1070770E-01 | -0.8005199E-02 | 0.2702501E-02 |
| 64 | 0.140046 | 0.909062 | -1.564143 | 0.7677257E-02 | 0.3148302E-01 | 0.7497848E-03 | 0.6539537E+00 | -0.1387644E+01 | 0.6105021E-02 | -0.4339288E-02 | 0.1765733E-02 |
| 65 | -1.262172 | -0.195227 | 1.802294 | 0.5590079E-02 | 0.2216197E-01 | 0.5044067E-03 | 0.5474797E+00 | -0.1979178E+01 | 0.4199214E-02 | -0.2857934E-02 | 0.1341280E-02 |
| 70 | 1.500271 | 0.609249 | 0.942938 | 0.6677881E-02 | 0.2710570E-01 | 0.5666765E-03 | 0.6020284E+00 | -0.1407649E+01 | 0.5197550E-02 | -0.3618675E-02 | 0.1578875E-02 |
| 73 | 1.495465 | 0.612896 | -0.875246 | 0.6462059E-02 | 0.2568231E-01 | 0.4901195E-03 | 0.6015391E+00 | -0.1370068E+01 | 0.4924090E-02 | -0.3427602E-02 | 0.1496488E-02 |
| 76 | 0.135126 | 0.865257 | 1.637358 | 0.8293315E-02 | 0.3389231E-01 | 0.9068531E-03 | 0.6908636E+00 | -0.1431145E+01 | 0.6624342E-02 | -0.4775606E-02 | 0.1848736E-02 |
| 81 | 1.666868 | -0.674940 | 0.024567 | 0.6801100E-02 | 0.2759078E-01 | 0.6053668E-03 | 0.6097444E+00 | -0.1440731E+01 | 0.5299434E-02 | -0.3701175E-02 | 0.1598260E-02 |
| 83 | 0.886510 | 2.440906 | -0.589061 | 0.2251292E-01 | 0.8866245E-01 | 0.1088860E-01 | 0.1395060E+01 | -0.4923680E+01 | 0.1993080E-01 | -0.1769599E-01 | 0.2234809E-02 |
| 84 | -1.213375 | 1.263885 | -2.594105 | 0.1504648E-01 | 0.7025285E-01 | 0.3888986E-02 | 0.8995132E+00 | -0.1433010E+01 | 0.1434187E-01 | -0.1112052E-01 | 0.3221347E-02 |
| 86 | 1.500632 | 1.555129 | -2.089753 | 0.4979717E-02 | 0.2037596E-01 | 0.5259564E-03 | 0.4910996E+00 | -0.9802529E+01 | 0.3812936E-02 | -0.2531882E-02 | 0.1281054E-02 |
| 87 | 0.993563 | 2.413049 | 0.560233 | 0.2408103E-01 | 0.9460238E-01 | 0.1141507E-01 | 0.1462748E+01 | -0.2973815E+01 | 0.2153287E-01 | -0.1941515E-01 | 0.2117723E-02 |
| 90 | 0.529816 | 3.448101 | 0.004373 | 0.1232751E-01 | 0.5762987E-01 | 0.2077970E-02 | 0.7866066E+00 | -0.1209678E+01 | 0.1149381E-01 | -0.8580159E-02 | 0.2913655E-02 |
| 93 | 1.422884 | -1.547838 | -1.633164 | 0.2168850E-01 | 0.8414300E-01 | 0.9978250E-02 | 0.1381373E+01 | -0.5704177E+01 | 0.1886687E-01 | -0.1669799E-01 | 0.2168879E-02 |
| 94 | 1.541109 | -1.529731 | 1.691767 | 0.2110194E-01 | 0.8180798E-01 | 0.9558657E-02 | 0.1357338E+01 | -0.6965381E+01 | 0.1826138E-01 | -0.1607076E-01 | 0.2190619E-02 |
| 95 | 1.435470 | -1.446293 | -2.830164 | 0.1201067E-01 | 0.5550338E-01 | 0.1957593E-02 | 0.7820581E+00 | -0.1222296E+01 | 0.1105918E-01 | -0.8242520E-02 | 0.2816662E-02 |
| 98 | 2.058360 | -2.020210 | 0.062118 | 0.4102161E-02 | 0.1687711E-01 | 0.3083151E-03 | 0.4292099E+00 | -0.2490794E+01 | 0.3114677E-02 | -0.2010077E-02 | 0.1104600E-02 |
| 100 | 1.148732 | -0.388234 | 2.483544 | 0.1952252E-01 | 0.7359509E-01 | 0.7021197E-02 | 0.1325330E+01 | -0.3277914E+01 | 0.1632992E-01 | -0.1426107E-01 | 0.2068849E-02 |
| 103 | -1.033103 | 1.330441 | 0.711463 | 0.1463938E-01 | 0.6463485E-01 | 0.3978089E-02 | 0.9340091E+00 | -0.1708769E+01 | 0.1328787E-01 | -0.1041703E-01 | 0.2870840E-02 |
| 104 | -1.301326 | 1.236232 | -0.764616 | 0.7141926E-02 | 0.2876172E-01 | 0.7105260E-03 | 0.6345861E+00 | -0.1526549E+01 | 0.5554111E-02 | -0.3917792E-02 | 0.1636319E-02 |
| 105 | -1.934057 | 2.168083 | -0.116248 | 0.5610106E-02 | 0.2311220E-01 | 0.5822252E-03 | 0.5281091E+00 | -0.2516967E+01 | 0.4360607E-02 | -0.2943164E-02 | 0.1417443E-02 |
| 114 | -0.352941 | 2.637286 | 0.016802 | 0.2232867E-01 | 0.8416612E-01 | 0.9779163E-02 | 0.1449597E+01 | -0.4387753E+01 | 0.1911131E-01 | -0.1718109E-01 | 0.1930222E-02 |
| 117 | 3.031629 | 0.613502 | 0.014751 | 0.1265139E-01 | 0.6145713E-01 | 0.2610517E-02 | 0.7702022E+00 | -0.1298835E+01 | 0.1221512E-01 | -0.9065962E-02 | 0.3149160E-02 |
| 121 | 1.251521 | -0.407174 | -2.247191 | 0.2149333E-01 | 0.8339386E-01 | 0.9911875E-02 | 0.1372941E+01 | -0.6705535E+01 | 0.1866959E-01 | -0.1649072E-01 | 0.2178871E-02 |
| 132 | 0.527798 | -1.753804 | 0.037003 | 0.9667414E-02 | 0.4222693E-01 | 0.1360317E-02 | 0.7159361E+00 | -0.1397334E+01 | 0.8297479E-02 | -0.6038226E-02 | 0.2259253E-02 |
| 135 | 1.537930 | 1.355084 | 2.242852 | 0.4860548E-02 | 0.1962685E-01 | 0.4486540E-03 | 0.4896713E+00 | -0.3089034E+01 | 0.3671588E-02 | -0.2436463E-02 | 0.1235125E-02 |
| 142 | 0.342311 | -1.154029 | 2.540411 | 0.2500051E-01 | 0.9712689E-01 | 0.1204984E-01 | 0.1516544E+01 | -0.2979959E+01 | 0.2232520E-01 | -0.2036868E-01 | 0.1956523E-02 |
| 143 | 0.257504 | -1.202649 | -2.402080 | 0.2627897E-01 | 0.1041339E+00 | 0.1500200E-01 | 0.1537099E+01 | -0.4577225E+01 | 0.2402498E-01 | -0.2201650E-01 | 0.2008489E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 67 | -0.923441 | 0.736156 | -1.538083 | 0.4334075E-02 | 0.1750964E-01 | 0.1322833E-03 | 0.4534160E+00 | -0.4566700E+00 | 0.3249070E-02 | -0.2120732E-02 | 0.1128338E-02 |
| 68 | 1.170426 | 1.047443 | -1.642523 | 0.3824610E-02 | 0.1580643E-01 | 0.1008825E-03 | 0.4077787E+00 | -0.2226481E+00 | 0.2902969E-02 | -0.1854330E-02 | 0.1048639E-02 |
| 82 | 1.198749 | 1.021401 | 1.730517 | 0.3895592E-02 | 0.1613918E-01 | 0.1135947E-03 | 0.4118010E+00 | -0.3805514E+00 | 0.2966786E-02 | -0.1898776E-02 | 0.1068010E-02 |
| 89 | 0.483987 | 3.069923 | 0.002571 | 0.1168240E-01 | 0.5241691E-01 | 0.1035090E-02 | 0.7907303E+00 | -0.4723064E+00 | 0.1046314E-01 | -0.7822045E-02 | 0.2641091E-02 |
| 92 | 1.701181 | -1.665888 | 0.027790 | 0.3778150E-02 | 0.1585758E-01 | 0.1319472E-03 | 0.3982677E+00 | -0.1829060E+00 | 0.2906078E-02 | -0.1847761E-02 | 0.1058316E-02 |
| 96 | 1.263472 | -1.303968 | -2.525691 | 0.1140583E-01 | 0.5130535E-01 | 0.1003248E-02 | 0.7762390E+00 | -0.4739555E+00 | 0.1021028E-01 | -0.7594214E-02 | 0.2616062E-02 |
| 97 | 1.373095 | -1.304273 | 2.594272 | 0.1106214E-01 | 0.4889322E-01 | 0.9052117E-03 | 0.7740393E+00 | -0.3345386E+00 | 0.9725756E-02 | -0.7228208E-02 | 0.2497548E-02 |
| 102 | -1.583864 | 1.786728 | -0.167082 | 0.5137820E-02 | 0.2151220E-01 | 0.2500398E-03 | 0.4900343E+00 | -0.4489841E+00 | 0.4024605E-02 | -0.2671160E-02 | 0.1353445E-02 |
| 106 | -0.992139 | 0.527402 | 1.855863 | 0.4433103E-02 | 0.1814904E-01 | 0.1353115E-03 | 0.4542266E+00 | -0.5168559E+00 | 0.3368330E-02 | -0.2199401E-02 | 0.1168929E-02 |
| 134 | 1.816971 | 0.288930 | 0.030906 | 0.4074914E-02 | 0.1639619E-01 | 0.1149088E-03 | 0.4369190E+00 | -0.4362408E+00 | 0.3031191E-02 | -0.1963333E-02 | 0.1067857E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 131 | 1 | 13 | 2.384461 | 2.385740 | 27 |
| 2 | 127 | 1 | 24 | 1.939515 | 1.939868 | 23 |
| 3 | 58 | 1 | 26 | 1.758527 | 1.758551 | 24 |
| 4 | 115 | 1 | 33 | 2.192149 | 2.192659 | 25 |
| 5 | 126 | 1 | 39 | 1.964390 | 1.964943 | 23 |
| 6 | 133 | 1 | 41 | 1.764093 | 1.764115 | 23 |
| 7 | 75 | 2 | 5 | 1.758766 | 1.758792 | 22 |
| 8 | 107 | 3 | 15 | 2.431623 | 2.432815 | 29 |
| 9 | 122 | 3 | 23 | 1.922626 | 1.923989 | 23 |
| 10 | 113 | 3 | 25 | 1.920728 | 1.921345 | 25 |
| 11 | 153 | 3 | 34 | 2.035368 | 2.036035 | 24 |
| 12 | 91 | 3 | 40 | 1.898937 | 1.899691 | 25 |
| 13 | 108 | 3 | 43 | 1.742530 | 1.742540 | 21 |
| 14 | 101 | 4 | 16 | 2.605099 | 2.606205 | 29 |
| 15 | 137 | 4 | 22 | 1.983041 | 1.983749 | 25 |
| 16 | 118 | 4 | 27 | 2.101766 | 2.102460 | 25 |
| 17 | 154 | 4 | 35 | 1.829625 | 1.830002 | 23 |
| 18 | 149 | 4 | 38 | 1.839042 | 1.839547 | 22 |
| 19 | 120 | 4 | 44 | 1.751736 | 1.751767 | 21 |
| 20 | 69 | 5 | 13 | 2.486158 | 2.487292 | 29 |
| 21 | 85 | 5 | 18 | 1.952500 | 1.952862 | 27 |
| 22 | 124 | 5 | 28 | 1.792137 | 1.792248 | 22 |
| 23 | 80 | 5 | 29 | 2.074180 | 2.074696 | 29 |
| 24 | 62 | 5 | 39 | 1.948010 | 1.948588 | 24 |
| 25 | 145 | 6 | 8 | 1.747497 | 1.747512 | 23 |
| 26 | 147 | 6 | 15 | 2.468906 | 2.470145 | 29 |
| 27 | 140 | 6 | 20 | 1.857530 | 1.858050 | 23 |
| 28 | 152 | 6 | 27 | 1.842925 | 1.843518 | 22 |
| 29 | 150 | 6 | 31 | 2.015131 | 2.015840 | 23 |
| 30 | 148 | 6 | 40 | 2.049256 | 2.049926 | 28 |
| 31 | 78 | 7 | 9 | 1.754285 | 1.754326 | 24 |
| 32 | 74 | 7 | 16 | 2.505518 | 2.506764 | 29 |
| 33 | 123 | 7 | 19 | 1.752451 | 1.752527 | 22 |
| 34 | 146 | 7 | 25 | 1.965804 | 1.966318 | 23 |
| 35 | 66 | 7 | 32 | 1.952830 | 1.953536 | 27 |
| 36 | 77 | 7 | 38 | 2.189645 | 2.190402 | 25 |
| 37 | 139 | 10 | 16 | 2.384074 | 2.385413 | 27 |
| 38 | 57 | 10 | 17 | 1.757638 | 1.757657 | 24 |
| 39 | 128 | 10 | 24 | 1.933104 | 1.933470 | 23 |
| 40 | 130 | 10 | 32 | 1.963054 | 1.963590 | 23 |
| 41 | 60 | 10 | 35 | 2.212530 | 2.213049 | 25 |
| 42 | 129 | 10 | 37 | 1.764467 | 1.764485 | 22 |
| 43 | 99 | 11 | 13 | 2.629080 | 2.629870 | 29 |
| 44 | 116 | 11 | 20 | 2.065039 | 2.065437 | 25 |
| 45 | 136 | 11 | 22 | 1.913989 | 1.914488 | 26 |
| 46 | 151 | 11 | 29 | 1.882536 | 1.882984 | 23 |
| 47 | 144 | 11 | 33 | 1.837946 | 1.838246 | 23 |
| 48 | 119 | 11 | 42 | 1.755741 | 1.755762 | 23 |
| 49 | 112 | 12 | 15 | 2.553456 | 2.554527 | 29 |
| 50 | 111 | 12 | 18 | 1.940992 | 1.941570 | 27 |
| 51 | 141 | 12 | 21 | 1.952473 | 1.953440 | 23 |
| 52 | 110 | 12 | 30 | 1.751807 | 1.751811 | 21 |
| 53 | 88 | 12 | 31 | 1.909213 | 1.909724 | 25 |
| 54 | 109 | 12 | 34 | 1.899191 | 1.899669 | 23 |
| 55 | 71 | 13 | 36 | 1.590700 | 1.590733 | 22 |
| 56 | 51 | 14 | 19 | 3.245898 | 3.267433 | 35 |
| 57 | 49 | 14 | 21 | 3.058746 | 3.069739 | 33 |
| 58 | 79 | 14 | 28 | 3.267530 | 3.296634 | 35 |
| 59 | 125 | 14 | 36 | 1.517977 | 1.518016 | 21 |
| 60 | 50 | 14 | 45 | 1.567001 | 1.569802 | 24 |
| 61 | 63 | 15 | 36 | 1.593501 | 1.593549 | 22 |
| 62 | 72 | 16 | 36 | 1.594584 | 1.594645 | 22 |
| 63 | 53 | 19 | 23 | 2.976135 | 2.979753 | 33 |
| 64 | 54 | 21 | 23 | 3.272406 | 3.294156 | 35 |
| 65 | 138 | 21 | 46 | 1.006571 | 1.006642 | 19 |
| 66 | 155 | 23 | 45 | 1.035050 | 1.035117 | 20 |
| 67 | 47 | 28 | 46 | 1.685976 | 1.689277 | 27 |
Timing
| Factor | |
|---|---|
| Cpu | 50769.58 |
| System | 542.12 |
| Elapsed | 52395.13 |
Report data
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