GENERAL INFO
| Title: | /PW P02W05O23-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115502 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO23P2W5 |
| 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: | -5 |
| 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 | 0.33 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.02 |
| Elapsed | 0.60 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.20 |
| System | 0.02 |
| Elapsed | 1.26 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -224.9089 | eV |
| Kinetic Energy | 229.2277 | eV |
| Coulomb (Steric+OrbInt) Energy | 13.8601 | eV |
| XC Energy | -249.9768 | eV |
| Solvation | -35.9288 | eV |
| Total Bonding Energy | -267.7267 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000035168 |
| Orthogonalized Fragments: | 0.00034615741666 |
| SCF: | 0.00021862089284 |
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 |
|---|---|---|---|
| 2.45274998 | 0.02354978 | -11.84625356 | 12.09753117 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.42030098 | 24.98633506 | 7.74247569 | 15.55379987 | -5.15982386 | 7.86650111 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.527032 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.478 | 38.438 | 126.323 | 212.238 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 78.472 | 80.250 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 119.036 | 124.997 | |
| G (kJ.mol-1 // kcal.mol-1) | -25758.2 // -6156.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.032561 | 1.115017 | -2.500430 |
| W | 2.314518 | -1.020211 | -1.300305 |
| W | 1.507159 | -1.170262 | 2.288183 |
| W | -1.689703 | 0.001931 | 2.548938 |
| W | -2.462107 | 1.771704 | -0.258939 |
| O | 1.198250 | -0.293395 | -2.799399 |
| O | 2.435526 | -1.349242 | 0.572870 |
| O | 0.041688 | -0.423076 | 3.327890 |
| O | -2.892606 | 0.447348 | 1.066925 |
| O | -1.130418 | 2.389200 | -1.529317 |
| O | 1.110546 | -2.879297 | 2.474059 |
| O | 2.846206 | -0.998150 | 3.409030 |
| O | 3.668746 | 0.088363 | -1.510833 |
| O | 2.966713 | -2.484049 | -2.013691 |
| O | 1.141503 | 2.536804 | -3.093793 |
| O | -0.976512 | 0.940948 | -3.956513 |
| O | -2.978216 | 3.282279 | 0.464413 |
| O | -3.775372 | 1.409501 | -1.372467 |
| O | -2.088551 | 1.315518 | 3.651348 |
| O | -2.633719 | -1.344675 | 3.159745 |
| O | -0.659927 | 1.631983 | 1.101058 |
| O | 1.696441 | 0.938684 | 1.775551 |
| O | 1.123443 | 1.012076 | -0.674944 |
| O | 1.329975 | 3.218044 | 0.659479 |
| O | -1.260667 | -0.138388 | -1.322026 |
| O | -2.088879 | -2.447976 | -0.580784 |
| O | -0.551773 | -1.076587 | 0.995192 |
| O | 0.405655 | -2.068720 | -1.096203 |
| P | 0.893128 | 1.769532 | 0.727925 |
| P | -0.913595 | -1.502747 | -0.495345 |
| H | 0.876798 | 2.923267 | -3.951917 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 31 |
| 3,-1 | 39 |
| 3,+1 | 13 |
| 3,+3 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.032561 | 1.115017 | -2.500430 | 0.4361414E+07 |
| 2 | 2.314518 | -1.020211 | -1.300305 | 0.4361415E+07 |
| 3 | 1.507159 | -1.170262 | 2.288183 | 0.4361415E+07 |
| 4 | -1.689703 | 0.001931 | 2.548938 | 0.4361415E+07 |
| 5 | -2.462107 | 1.771704 | -0.258939 | 0.4361416E+07 |
| 6 | 1.198250 | -0.293395 | -2.799399 | 0.3189752E+03 |
| 7 | 2.435526 | -1.349242 | 0.572870 | 0.3188041E+03 |
| 8 | 0.041688 | -0.423076 | 3.327890 | 0.3188886E+03 |
| 9 | -2.892606 | 0.447348 | 1.066925 | 0.3188967E+03 |
| 10 | -1.130418 | 2.389200 | -1.529317 | 0.3189234E+03 |
| 11 | 1.110546 | -2.879297 | 2.474059 | 0.3192246E+03 |
| 12 | 2.846206 | -0.998150 | 3.409030 | 0.3192390E+03 |
| 13 | 3.668746 | 0.088363 | -1.510833 | 0.3192365E+03 |
| 14 | 2.966713 | -2.484049 | -2.013691 | 0.3192436E+03 |
| 15 | 1.141503 | 2.536804 | -3.093793 | 0.3187394E+03 |
| 16 | -0.976512 | 0.940948 | -3.956513 | 0.3193258E+03 |
| 17 | -2.978216 | 3.282279 | 0.464413 | 0.3192478E+03 |
| 18 | -3.775372 | 1.409501 | -1.372467 | 0.3192326E+03 |
| 19 | -2.088551 | 1.315518 | 3.651348 | 0.3192286E+03 |
| 20 | -2.633719 | -1.344675 | 3.159745 | 0.3192439E+03 |
| 21 | -0.659927 | 1.631983 | 1.101058 | 0.3187448E+03 |
| 22 | 1.696441 | 0.938684 | 1.775551 | 0.3187740E+03 |
| 23 | 1.123443 | 1.012076 | -0.674944 | 0.3187237E+03 |
| 24 | 1.329975 | 3.218044 | 0.659479 | 0.3188975E+03 |
| 25 | -1.260667 | -0.138388 | -1.322026 | 0.3187445E+03 |
| 26 | -2.088879 | -2.447976 | -0.580784 | 0.3189118E+03 |
| 27 | -0.551773 | -1.076587 | 0.995192 | 0.3187119E+03 |
| 28 | 0.405655 | -2.068720 | -1.096203 | 0.3188019E+03 |
| 29 | 0.893128 | 1.769532 | 0.727925 | 0.2439591E+04 |
| 30 | -0.913595 | -1.502747 | -0.495345 | 0.2439591E+04 |
| 31 | 0.876798 | 2.923267 | -3.951917 | 0.4656318E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -3.169987 | 1.573990 | -0.860225 | 0.2298035E+00 | 0.8731006E+00 | 0.2907746E+01 | 0.6804714E+01 | 0.1837331E-01 | 0.3930668E+00 | -0.5678584E+00 | -0.1747916E+00 |
| 33 | -1.746869 | 2.083790 | -0.932719 | 0.1432353E+00 | 0.5545463E+00 | 0.1081243E+01 | 0.4872576E+01 | 0.3606164E-01 | 0.2050106E+00 | -0.2713846E+00 | -0.6637401E-01 |
| 34 | -1.834635 | 0.779015 | -0.785352 | 0.3803946E-01 | 0.1429070E+00 | 0.4914428E-01 | 0.2074675E+01 | 0.6847563E-01 | 0.3617141E-01 | -0.3661606E-01 | -0.4446500E-03 |
| 35 | -0.647490 | 0.441480 | -1.870682 | 0.9322075E-01 | 0.3636909E+00 | 0.4141637E+00 | 0.3631352E+01 | 0.3544420E-01 | 0.1156439E+00 | -0.1403651E+00 | -0.2472116E-01 |
| 37 | -0.374107 | -1.720837 | -0.738413 | 0.2023766E+00 | 0.7253391E+00 | 0.2303896E+01 | 0.6627342E+01 | 0.3293097E-01 | 0.3211844E+00 | -0.4610341E+00 | -0.1398497E+00 |
| 38 | 1.297676 | -1.537478 | -1.177583 | 0.7734193E-01 | 0.3141240E+00 | 0.2828711E+00 | 0.3079902E+01 | 0.6031614E-02 | 0.9266531E-01 | -0.1067996E+00 | -0.1413430E-01 |
| 41 | 0.455920 | -1.120212 | 1.593994 | 0.4256149E-01 | 0.1670883E+00 | 0.6770963E-01 | 0.2139744E+01 | 0.1524542E-01 | 0.4274498E-01 | -0.4371788E-01 | -0.9728989E-03 |
| 42 | 0.719004 | -0.771593 | 2.822931 | 0.1423335E+00 | 0.5398997E+00 | 0.1050062E+01 | 0.4952358E+01 | 0.3180712E-01 | 0.2013907E+00 | -0.2678064E+00 | -0.6641572E-01 |
| 43 | -1.503025 | 1.698172 | 0.424225 | 0.6504974E-01 | 0.2578162E+00 | 0.1848156E+00 | 0.2812196E+01 | 0.3609296E-01 | 0.7317893E-01 | -0.8190382E-01 | -0.8724883E-02 |
| 44 | -2.671528 | 1.067803 | 0.452648 | 0.1504797E+00 | 0.5774165E+00 | 0.1194288E+01 | 0.5080663E+01 | 0.5305962E-01 | 0.2184719E+00 | -0.2925896E+00 | -0.7411775E-01 |
| 49 | 0.976344 | 1.463162 | 0.162033 | 0.1790348E+00 | 0.5141090E+00 | 0.1429650E+01 | 0.7622906E+01 | 0.2812608E-01 | 0.2489767E+00 | -0.3694261E+00 | -0.1204494E+00 |
| 50 | 1.211883 | 1.423340 | 1.149665 | 0.2005484E+00 | 0.7077669E+00 | 0.2230352E+01 | 0.6689929E+01 | 0.3131666E-01 | 0.3152491E+00 | -0.4535564E+00 | -0.1383074E+00 |
| 51 | 2.666350 | -1.810997 | -1.686030 | 0.2334939E+00 | 0.8570342E+00 | 0.2931262E+01 | 0.7118814E+01 | 0.1743526E-01 | 0.3970502E+00 | -0.5798418E+00 | -0.1827916E+00 |
| 52 | 2.361684 | -1.187238 | -0.299742 | 0.1529586E+00 | 0.6212056E+00 | 0.1300040E+01 | 0.4852894E+01 | 0.3395811E-01 | 0.2291445E+00 | -0.3029876E+00 | -0.7384308E-01 |
| 56 | -2.200448 | -0.725497 | 2.878229 | 0.2331709E+00 | 0.8644509E+00 | 0.2949755E+01 | 0.7041471E+01 | 0.1427694E-01 | 0.3977004E+00 | -0.5792881E+00 | -0.1815877E+00 |
| 57 | -1.128279 | 0.828419 | 1.801073 | 0.4593100E-01 | 0.1736190E+00 | 0.7766304E-01 | 0.2338078E+01 | 0.2170176E-01 | 0.4585045E-01 | -0.4829615E-01 | -0.2445701E-02 |
| 60 | -1.116730 | -0.556981 | 1.717517 | 0.7340970E-01 | 0.2971350E+00 | 0.2521357E+00 | 0.2984799E+01 | 0.4285057E-01 | 0.8647618E-01 | -0.9866861E-01 | -0.1219243E-01 |
| 63 | -0.762479 | -0.228454 | 2.941416 | 0.1413633E+00 | 0.5542755E+00 | 0.1056713E+01 | 0.4769235E+01 | 0.6325319E-01 | 0.2025238E+00 | -0.2664788E+00 | -0.6395497E-01 |
| 66 | 2.230056 | -1.076939 | 2.893825 | 0.2330420E+00 | 0.8568081E+00 | 0.2924001E+01 | 0.7097735E+01 | 0.1742998E-01 | 0.3961929E+00 | -0.5781838E+00 | -0.1819909E+00 |
| 67 | 1.578718 | -0.068051 | 1.992027 | 0.7888992E-01 | 0.3209438E+00 | 0.2968364E+00 | 0.3115684E+01 | 0.4956255E-02 | 0.9515560E-01 | -0.1100753E+00 | -0.1491966E-01 |
| 68 | 1.716798 | -0.626606 | -2.079367 | 0.1228478E+00 | 0.4658755E+00 | 0.7615719E+00 | 0.4490440E+01 | 0.1711116E-01 | 0.1648120E+00 | -0.2131552E+00 | -0.4834313E-01 |
| 69 | 1.692209 | 0.021155 | -0.950438 | 0.4253323E-01 | 0.1647697E+00 | 0.6646614E-01 | 0.2167454E+01 | 0.7864807E-02 | 0.4234205E-01 | -0.4349169E-01 | -0.1149636E-02 |
| 70 | 0.557843 | 1.080833 | -1.531633 | 0.8262063E-01 | 0.3415033E+00 | 0.3344965E+00 | 0.3162514E+01 | 0.5044242E-01 | 0.1019176E+00 | -0.1184594E+00 | -0.1654177E-01 |
| 72 | 1.290657 | -2.091509 | 2.385887 | 0.2269840E+00 | 0.8748047E+00 | 0.2861487E+01 | 0.6653153E+01 | 0.1830320E-01 | 0.3883095E+00 | -0.5579179E+00 | -0.1696084E+00 |
| 73 | -2.310564 | 0.248823 | 1.753453 | 0.1365542E+00 | 0.5325596E+00 | 0.9812824E+00 | 0.4685474E+01 | 0.3823337E-01 | 0.1927305E+00 | -0.2523211E+00 | -0.5959062E-01 |
| 74 | -1.902366 | 0.712834 | 3.142761 | 0.2291984E+00 | 0.8699347E+00 | 0.2892768E+01 | 0.6799532E+01 | 0.2151678E-01 | 0.3914537E+00 | -0.5654237E+00 | -0.1739700E+00 |
| 75 | -1.394528 | -1.886613 | -0.529695 | 0.2240501E+00 | 0.9625571E+00 | 0.3287119E+01 | 0.5916915E+01 | 0.5471785E-02 | 0.3977332E+00 | -0.5548271E+00 | -0.1570939E+00 |
| 76 | -1.040468 | -0.949435 | -0.825578 | 0.1708861E+00 | 0.4405386E+00 | 0.1157776E+01 | 0.8231399E+01 | 0.2558818E-01 | 0.2245168E+00 | -0.3388990E+00 | -0.1143822E+00 |
| 77 | -0.772115 | -1.321398 | 0.104751 | 0.1862609E+00 | 0.5811000E+00 | 0.1681791E+01 | 0.7203854E+01 | 0.4336684E-01 | 0.2712733E+00 | -0.3972717E+00 | -0.1259983E+00 |
| 78 | 0.628089 | 0.363345 | -2.638608 | 0.1611172E+00 | 0.6499699E+00 | 0.1432699E+01 | 0.5057739E+01 | 0.9288814E-01 | 0.2453024E+00 | -0.3281123E+00 | -0.8280993E-01 |
| 79 | 0.573204 | 1.873664 | -2.832603 | 0.1472082E+00 | 0.5556472E+00 | 0.1134588E+01 | 0.5089800E+01 | 0.1239584E+00 | 0.2104467E+00 | -0.2819817E+00 | -0.7153494E-01 |
| 80 | 1.070211 | 2.360250 | 0.698344 | 0.2222628E+00 | 0.9424451E+00 | 0.3194053E+01 | 0.5963048E+01 | 0.6188248E-02 | 0.3912344E+00 | -0.5468576E+00 | -0.1556231E+00 |
| 81 | 1.985034 | -1.255770 | 1.369510 | 0.1332167E+00 | 0.5475211E+00 | 0.9742251E+00 | 0.4373310E+01 | 0.2101803E-01 | 0.1910235E+00 | -0.2451667E+00 | -0.5414322E-01 |
| 82 | 3.042495 | -0.419610 | -1.414028 | 0.2278577E+00 | 0.8786532E+00 | 0.2885425E+01 | 0.6666560E+01 | 0.1938102E-01 | 0.3905086E+00 | -0.5613540E+00 | -0.1708453E+00 |
| 83 | -0.620830 | 1.776834 | -1.970829 | 0.1436286E+00 | 0.5649830E+00 | 0.1096407E+01 | 0.4804477E+01 | 0.5068227E-01 | 0.2072658E+00 | -0.2732859E+00 | -0.6602009E-01 |
| 84 | 0.265859 | 1.707736 | 0.870258 | 0.1830726E+00 | 0.5338874E+00 | 0.1517874E+01 | 0.7618491E+01 | 0.2999951E-01 | 0.2584569E+00 | -0.3834420E+00 | -0.1249851E+00 |
| 85 | 0.934046 | 2.833240 | -3.757306 | 0.3370536E+00 | -0.1741766E+01 | 0.6355943E+01 | -0.6458352E+01 | 0.2252452E-02 | 0.1784114E+00 | -0.7922643E+00 | -0.6138529E+00 |
| 86 | -0.542779 | 1.019114 | -3.285725 | 0.2386922E+00 | 0.9423442E+00 | 0.3259708E+01 | 0.6716359E+01 | 0.8118323E-02 | 0.4207708E+00 | -0.6059555E+00 | -0.1851847E+00 |
| 87 | -2.741162 | 2.588139 | 0.131964 | 0.2343356E+00 | 0.8591710E+00 | 0.2955541E+01 | 0.7143825E+01 | 0.1389845E-01 | 0.3989355E+00 | -0.5830782E+00 | -0.1841427E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 36 | 0.287042 | 0.202687 | 1.234492 | 0.1020204E-01 | 0.4126135E-01 | 0.1289142E-02 | 0.8014595E+00 | -0.1334454E+01 | 0.8254779E-02 | -0.6194220E-02 | 0.2060558E-02 |
| 39 | 0.859354 | -1.364775 | 0.320311 | 0.9849049E-02 | 0.4275425E-01 | 0.1270855E-02 | 0.7293864E+00 | -0.1305872E+01 | 0.8425058E-02 | -0.6161552E-02 | 0.2263506E-02 |
| 45 | 0.129019 | 0.558977 | 2.027699 | 0.1012419E-01 | 0.4313037E-01 | 0.1173441E-02 | 0.7570021E+00 | -0.1216672E+01 | 0.8548803E-02 | -0.6315013E-02 | 0.2233790E-02 |
| 46 | 1.370373 | 0.127888 | -1.534219 | 0.2994689E-01 | 0.1188988E+00 | 0.1603027E-01 | 0.1673742E+01 | -0.2145066E+01 | 0.2810838E-01 | -0.2649206E-01 | 0.1616321E-02 |
| 47 | 1.725993 | 0.048096 | 0.417901 | 0.1020030E-01 | 0.4543024E-01 | 0.1438381E-02 | 0.7277072E+00 | -0.1309089E+01 | 0.8949203E-02 | -0.6540846E-02 | 0.2408357E-02 |
| 53 | 0.213121 | -0.076403 | 0.006283 | 0.8428258E-02 | 0.3368129E-01 | 0.1315274E-02 | 0.7141468E+00 | -0.4295600E+01 | 0.6615772E-02 | -0.4811223E-02 | 0.1804550E-02 |
| 55 | -1.737796 | -0.176109 | 0.237218 | 0.1062629E-01 | 0.4526428E-01 | 0.1527795E-02 | 0.7819164E+00 | -0.1344827E+01 | 0.9018751E-02 | -0.6721431E-02 | 0.2297320E-02 |
| 58 | 0.030055 | -0.840356 | 2.065530 | 0.3033556E-01 | 0.1231531E+00 | 0.1874064E-01 | 0.1651028E+01 | -0.2660412E+01 | 0.2899756E-01 | -0.2720686E-01 | 0.1790705E-02 |
| 59 | -0.999074 | 0.316956 | 0.229976 | 0.9162127E-02 | 0.3912347E-01 | 0.9273423E-03 | 0.7065935E+00 | -0.1156128E+01 | 0.7672427E-02 | -0.5563988E-02 | 0.2108439E-02 |
| 61 | 0.162486 | -0.672469 | -1.720079 | 0.1290489E-01 | 0.5884554E-01 | 0.2287874E-02 | 0.8314258E+00 | -0.1259441E+01 | 0.1184616E-01 | -0.8980936E-02 | 0.2865224E-02 |
| 64 | -1.455508 | 1.113924 | -1.147844 | 0.2914338E-01 | 0.1116721E+00 | 0.1412100E-01 | 0.1703080E+01 | -0.2116154E+01 | 0.2653645E-01 | -0.2515488E-01 | 0.1381568E-02 |
| 65 | -0.277065 | 1.787959 | -0.454503 | 0.1286549E-01 | 0.5625972E-01 | 0.2391916E-02 | 0.8652197E+00 | -0.1366631E+01 | 0.1140483E-01 | -0.8744728E-02 | 0.2660101E-02 |
| 71 | -1.677508 | 0.925099 | 1.274401 | 0.3019248E-01 | 0.1206377E+00 | 0.1892715E-01 | 0.1672225E+01 | -0.3128413E+01 | 0.2851185E-01 | -0.2686426E-01 | 0.1647583E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 40 | 0.884406 | -0.404330 | 0.296190 | 0.6413771E-02 | 0.2448927E-01 | 0.2985239E-03 | 0.6230072E+00 | -0.8373654E+00 | 0.4717252E-02 | -0.3312188E-02 | 0.1405064E-02 |
| 48 | 0.142028 | 0.275531 | 1.694931 | 0.9562783E-02 | 0.4020634E-01 | 0.6698739E-03 | 0.7384013E+00 | -0.7411472E+00 | 0.7938074E-02 | -0.5824563E-02 | 0.2113511E-02 |
| 54 | -1.233700 | 0.267722 | 0.308356 | 0.9058440E-02 | 0.3862823E-01 | 0.6547921E-03 | 0.7022051E+00 | -0.8087471E+00 | 0.7568245E-02 | -0.5479431E-02 | 0.2088814E-02 |
| 62 | -0.280691 | 0.315160 | 0.028466 | 0.7402858E-02 | 0.3308472E-01 | 0.4629855E-03 | 0.5856678E+00 | -0.6223234E+00 | 0.6321481E-02 | -0.4371782E-02 | 0.1949699E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 78 | 1 | 2 | 1.894176 | 1.894840 | 23 |
| 2 | 83 | 1 | 10 | 1.942136 | 1.942733 | 23 |
| 3 | 79 | 1 | 15 | 1.937004 | 1.937908 | 23 |
| 4 | 86 | 1 | 16 | 1.743996 | 1.744015 | 21 |
| 5 | 70 | 1 | 23 | 2.163178 | 2.164455 | 25 |
| 6 | 35 | 1 | 26 | 2.113742 | 2.115561 | 27 |
| 7 | 68 | 2 | 3 | 2.005393 | 2.005876 | 25 |
| 8 | 52 | 3 | 4 | 1.905699 | 1.906192 | 23 |
| 9 | 82 | 3 | 13 | 1.762723 | 1.762754 | 21 |
| 10 | 51 | 3 | 14 | 1.754167 | 1.754187 | 21 |
| 11 | 69 | 3 | 23 | 2.437196 | 2.438509 | 27 |
| 12 | 38 | 3 | 30 | 2.187415 | 2.189454 | 25 |
| 13 | 81 | 4 | 5 | 1.958622 | 1.959132 | 23 |
| 14 | 42 | 5 | 6 | 1.945991 | 1.946557 | 25 |
| 15 | 72 | 5 | 11 | 1.764270 | 1.764303 | 22 |
| 16 | 66 | 5 | 12 | 1.754699 | 1.754723 | 21 |
| 17 | 67 | 5 | 22 | 2.178595 | 2.180624 | 25 |
| 18 | 41 | 5 | 29 | 2.433064 | 2.434400 | 27 |
| 19 | 63 | 6 | 7 | 1.945537 | 1.946281 | 25 |
| 20 | 73 | 7 | 8 | 1.960034 | 1.960712 | 23 |
| 21 | 74 | 7 | 19 | 1.760653 | 1.760676 | 21 |
| 22 | 56 | 7 | 20 | 1.754308 | 1.754329 | 22 |
| 23 | 57 | 7 | 21 | 2.411196 | 2.412888 | 27 |
| 24 | 60 | 7 | 29 | 2.207309 | 2.208852 | 25 |
| 25 | 44 | 8 | 9 | 1.922800 | 1.923368 | 23 |
| 26 | 33 | 9 | 10 | 1.941278 | 1.941707 | 23 |
| 27 | 87 | 9 | 17 | 1.752554 | 1.752580 | 21 |
| 28 | 32 | 9 | 18 | 1.759488 | 1.759498 | 20 |
| 29 | 43 | 9 | 21 | 2.262072 | 2.263544 | 27 |
| 30 | 34 | 9 | 26 | 2.494406 | 2.495334 | 29 |
| 31 | 85 | 15 | 31 | 0.977650 | 0.977834 | 17 |
| 32 | 84 | 21 | 25 | 1.603162 | 1.603354 | 21 |
| 33 | 50 | 22 | 25 | 1.559853 | 1.560182 | 19 |
| 34 | 49 | 23 | 25 | 1.610846 | 1.611013 | 21 |
| 35 | 80 | 24 | 25 | 1.514499 | 1.514523 | 21 |
| 36 | 76 | 26 | 28 | 1.632586 | 1.632940 | 21 |
| 37 | 75 | 27 | 28 | 1.510645 | 1.510677 | 19 |
| 38 | 77 | 28 | 29 | 1.591926 | 1.592139 | 21 |
| 39 | 37 | 28 | 30 | 1.556206 | 1.556553 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 6918.60 |
| System | 576.32 |
| Elapsed | 7739.61 |
Report data
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