GENERAL INFO

Title: /Nb Nb08O25-4H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115301
Program: ADF 2019
Author: Buils, Jordi
Formula: H4Nb8O25
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
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 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.02
Elapsed 0.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.01
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -193.6252 eV
Kinetic Energy 293.9599 eV
Coulomb (Steric+OrbInt) Energy -116.3746 eV
XC Energy -257.6283 eV
Solvation -48.1196 eV
Total Bonding Energy -321.7878 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000044848
Orthogonalized Fragments: 0.00025579700354
SCF: 0.00011082491614

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
167.45158303 78.19756255 7.15417174 184.94884055

Quadrupole moment

XX YY ZZ XY XZ YZ
-783.49996832 -487.80747781 -65.70121444 278.94533075 -3.97825846 504.55463757

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.234890 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.991 38.635 154.637 240.263
Internal Energy (kcal.mol-1): 0.889 0.889 99.636 101.414
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 148.448 154.409
G (kJ.mol-1 // kcal.mol-1) -30920.7 // -7390.2

QTAIM

Geometry in the CP search

Atom x y z
O -6.613166 -1.555555 -3.037206
O -8.017486 -0.078509 -0.987780
O -4.537176 -2.341075 1.292005
O -2.930500 -3.944958 -0.558517
O -8.173711 -1.075265 1.590843
O -5.681876 1.112483 -2.255629
O 0.116868 -2.761038 -1.541623
O -3.135148 -0.247621 2.439866
O -0.563457 -5.607366 -1.051315
O -7.763926 -4.107176 -4.155942
O -1.672240 -1.549495 0.120237
O -7.803267 -4.952746 -1.310833
O -5.609868 -0.026992 0.682389
O -4.329876 -1.371553 -1.157383
O -8.225590 -6.198837 1.361179
O -9.024154 -2.496070 -1.969345
O -6.999358 -3.604807 2.315698
O -9.237103 -3.485551 0.633701
O -6.091256 -1.150571 3.633538
O -3.012222 1.065867 -0.083691
O -10.717485 -0.964189 -0.012863
O -0.160315 -3.853217 1.235598
O -5.583836 -4.947611 0.394430
O -6.701878 -2.500847 -0.330175
O -5.373538 -3.889376 -2.263583
Nb -0.911054 -3.724845 -0.396618
Nb -7.379398 -3.433687 -2.537299
Nb -3.426608 -0.564102 0.471472
Nb -6.407193 -1.809828 1.998500
Nb -6.198580 -0.446857 -1.541858
Nb -4.782239 -3.471766 -0.482078
Nb -7.660799 -4.653672 0.648019
Nb -9.056319 -1.627481 -0.150657
H -1.038834 -1.056892 -0.439636
H -2.736154 0.635641 2.569050
H -0.595515 -5.683964 -2.024250
H -5.851143 0.870770 0.981235

Total CPs

Type CP Number
3,-3 37
3,+1 19
3,-1 51
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 -6.613166 -1.555555 -3.037206 0.3190095E+03
2 -8.017486 -0.078509 -0.987780 0.3189845E+03
3 -4.537176 -2.341075 1.292005 0.3188953E+03
4 -2.930500 -3.944958 -0.558517 0.3189365E+03
5 -8.173711 -1.075265 1.590843 0.3189761E+03
6 -5.681876 1.112483 -2.255629 0.3192320E+03
7 0.116868 -2.761038 -1.541623 0.3191737E+03
8 -3.135148 -0.247621 2.439866 0.3188086E+03
9 -0.563457 -5.607366 -1.051315 0.3186976E+03
10 -7.763926 -4.107176 -4.155942 0.3192134E+03
11 -1.672240 -1.549495 0.120237 0.3186463E+03
12 -7.803267 -4.952746 -1.310833 0.3189799E+03
13 -5.609868 -0.026992 0.682389 0.3185810E+03
14 -4.329876 -1.371553 -1.157383 0.3189018E+03
15 -8.225590 -6.198837 1.361179 0.3192163E+03
16 -9.024154 -2.496070 -1.969345 0.3189839E+03
17 -6.999358 -3.604807 2.315698 0.3189992E+03
18 -9.237103 -3.485551 0.633701 0.3189853E+03
19 -6.091256 -1.150571 3.633538 0.3192285E+03
20 -3.012222 1.065867 -0.083691 0.3193237E+03
21 -10.717485 -0.964189 -0.012863 0.3192097E+03
22 -0.160315 -3.853217 1.235598 0.3192021E+03
23 -5.583836 -4.947611 0.394430 0.3190411E+03
24 -6.701878 -2.500847 -0.330175 0.3188461E+03
25 -5.373538 -3.889376 -2.263583 0.3190206E+03
26 -0.911054 -3.724845 -0.396618 0.1107177E+06
27 -7.379398 -3.433687 -2.537299 0.1107180E+06
28 -3.426608 -0.564102 0.471472 0.1107179E+06
29 -6.407193 -1.809828 1.998500 0.1107180E+06
30 -6.198580 -0.446857 -1.541858 0.1107180E+06
31 -4.782239 -3.471766 -0.482078 0.1107182E+06
32 -7.660799 -4.653672 0.648019 0.1107180E+06
33 -9.056319 -1.627481 -0.150657 0.1107181E+06
34 -1.038834 -1.056892 -0.439636 0.4679200E+00
35 -2.736154 0.635641 2.569050 0.4747274E+00
36 -0.595515 -5.683964 -2.024250 0.4764568E+00
37 -5.851143 0.870770 0.981235 0.4743314E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
38 -7.703955 -1.570248 -1.728813 0.1155973E-01 0.4072582E-01 0.8950473E-03 0.9999763E+00 -0.1058882E+01 0.8484505E-02 -0.6787556E-02 0.1696949E-02
39 -7.509819 -1.391792 -0.616183 0.2119097E-01 0.6881296E-01 0.5753242E-02 0.1625028E+01 -0.2537809E+01 0.1612812E-01 -0.1505300E-01 0.1075122E-02
41 -7.574475 -1.828879 0.518650 0.2164776E-01 0.7139247E-01 0.6420886E-02 0.1622989E+01 -0.2849642E+01 0.1672663E-01 -0.1560514E-01 0.1121489E-02
45 -8.415644 -3.485497 -0.800304 0.1127417E-01 0.4143745E-01 0.9699820E-03 0.9426729E+00 -0.1115988E+01 0.8533823E-02 -0.6708284E-02 0.1825539E-02
47 -5.167565 -0.581733 -0.416917 0.2664005E-01 0.9817424E-01 0.1188934E-01 0.1667915E+01 -0.2522129E+01 0.2318513E-01 -0.2182671E-01 0.1358425E-02
49 -3.072144 -2.302668 -0.321592 0.8481398E-02 0.3115740E-01 0.6295459E-03 0.7801253E+00 -0.1234250E+01 0.6205678E-02 -0.4622006E-02 0.1583672E-02
50 -5.803331 -2.356990 0.690259 0.2557090E-01 0.8706776E-01 0.8497165E-02 0.1756571E+01 -0.2076631E+01 0.2088382E-01 -0.2000071E-01 0.8831169E-03
52 -6.743211 -2.158294 -1.709475 0.2130507E-01 0.6579247E-01 0.5257941E-02 0.1714912E+01 -0.2479496E+01 0.1566659E-01 -0.1488506E-01 0.7815278E-03
54 -6.208798 -1.243994 0.258196 0.1568813E-01 0.5497605E-01 0.4137108E-02 0.1232324E+01 -0.5854756E+01 0.1198552E-01 -0.1022703E-01 0.1758491E-02
57 -5.635243 -1.776032 -0.848243 0.2331195E-01 0.7744471E-01 0.7448606E-02 0.1692722E+01 -0.2574161E+01 0.1836963E-01 -0.1737809E-01 0.9915428E-03
60 -6.348749 -3.215573 -1.462157 0.2544414E-01 0.8577442E-01 0.7205406E-02 0.1768350E+01 -0.1730393E+01 0.2061570E-01 -0.1978780E-01 0.8279020E-03
62 -7.968025 -2.954068 0.126821 0.1989851E-01 0.6211504E-01 0.5112282E-02 0.1621004E+01 -0.3590533E+01 0.1454787E-01 -0.1356698E-01 0.9808906E-03
65 -6.944035 -3.192525 0.898713 0.2048838E-01 0.6317808E-01 0.4741653E-02 0.1673244E+01 -0.2391245E+01 0.1493436E-01 -0.1407420E-01 0.8601580E-03
68 -4.421587 -1.980383 0.017298 0.2970124E-01 0.9962735E-01 0.1431301E-01 0.1970269E+01 -0.4921324E+01 0.2478342E-01 -0.2466001E-01 0.1234156E-03
72 -6.503575 -3.830909 0.119216 0.2334270E-01 0.7558543E-01 0.5330314E-02 0.1738175E+01 -0.1645688E+01 0.1807177E-01 -0.1724718E-01 0.8245892E-03
73 -7.935299 -2.702212 1.234966 0.1136014E-01 0.4059205E-01 0.9212890E-03 0.9745663E+00 -0.1103795E+01 0.8413660E-02 -0.6679307E-02 0.1734352E-02
81 -7.899525 -2.451680 -1.058618 0.2103663E-01 0.6744742E-01 0.5961448E-02 0.1637852E+01 -0.3387426E+01 0.1584411E-01 -0.1482636E-01 0.1017747E-02
85 -7.266352 -3.730367 -0.742428 0.2093478E-01 0.6560870E-01 0.5734406E-02 0.1670189E+01 -0.3755057E+01 0.1550057E-01 -0.1459897E-01 0.9016023E-03
91 -4.883801 -1.070133 0.964455 0.2511302E-01 0.9424744E-01 0.1217638E-01 0.1574618E+01 -0.4038896E+01 0.2189139E-01 -0.2022093E-01 0.1670466E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
40 -7.334235 -1.425662 1.770967 0.1307534E+00 0.5117885E+00 0.8804942E+00 0.4535351E+01 0.2542165E-01 0.1820123E+00 -0.2360774E+00 -0.5406515E-01
43 -7.155793 -0.263230 -1.241920 0.1371329E+00 0.5349595E+00 0.9745938E+00 0.4697447E+01 0.3130363E-01 0.1938659E+00 -0.2539920E+00 -0.6012604E-01
44 -8.482592 -4.030053 0.636112 0.1288160E+00 0.5055613E+00 0.8569819E+00 0.4478393E+01 0.9456889E-02 0.1785978E+00 -0.2308053E+00 -0.5220749E-01
46 -9.937166 -1.275648 -0.077530 0.1973626E+00 0.7202557E+00 0.2010701E+01 0.6400805E+01 0.4261850E-03 0.3121350E+00 -0.4442061E+00 -0.1320711E+00
48 -6.457164 -1.509256 -0.918472 0.4374238E-01 0.1712466E+00 0.7286641E-01 0.2185221E+01 0.1272523E-01 0.4413324E-01 -0.4545484E-01 -0.1321602E-02
51 -7.164712 -3.550819 0.145353 0.3451383E-01 0.1315174E+00 0.3901757E-01 0.1916984E+01 0.1835764E-01 0.3242443E-01 -0.3196952E-01 0.4549182E-03
53 -5.432905 -2.083443 1.620820 0.1002484E+00 0.3914878E+00 0.4865274E+00 0.3807942E+01 0.1859621E-01 0.1273631E+00 -0.1568542E+00 -0.2949114E-01
56 -6.239677 -1.459526 2.865702 0.1985650E+00 0.7379742E+00 0.2066623E+01 0.6310684E+01 0.5198617E-02 0.3170424E+00 -0.4495913E+00 -0.1325489E+00
58 -6.007232 -0.876370 1.340826 0.4915918E-01 0.2028169E+00 0.1087620E+00 0.2241387E+01 0.4129609E-01 0.5274410E-01 -0.5478399E-01 -0.2039889E-02
59 -5.226021 -0.926390 -1.331692 0.8774959E-01 0.3492164E+00 0.3707178E+00 0.3419220E+01 0.2007220E-01 0.1079547E+00 -0.1286053E+00 -0.2065062E-01
61 -5.902814 -0.205909 -0.401639 0.5175549E-01 0.2109050E+00 0.1200793E+00 0.2348480E+01 0.5037373E-01 0.5578860E-01 -0.5885095E-01 -0.3062345E-02
64 -6.418332 -1.039863 -2.323218 0.1476275E+00 0.5714681E+00 0.1136982E+01 0.4972405E+01 0.3848238E-01 0.2136435E+00 -0.2844199E+00 -0.7077645E-01
66 -4.660757 -2.876213 0.440051 0.9070487E-01 0.3492888E+00 0.3844157E+00 0.3612541E+01 0.1150230E-01 0.1107907E+00 -0.1342591E+00 -0.2346844E-01
67 -4.547330 -2.382724 -0.826922 0.6537232E-01 0.2566877E+00 0.1884247E+00 0.2847943E+01 0.1311502E-01 0.7324095E-01 -0.8230997E-01 -0.9069022E-02
69 -0.735113 -4.698434 -0.764922 0.1104761E+00 0.4367408E+00 0.6271300E+00 0.4013313E+01 0.9106929E-01 0.1458225E+00 -0.1824599E+00 -0.3663733E-01
70 -6.331022 -3.669088 -2.386446 0.9733155E-01 0.3876657E+00 0.4682758E+00 0.3660822E+01 0.2646011E-01 0.1237432E+00 -0.1505700E+00 -0.2682681E-01
71 -6.558937 -2.170502 0.797823 0.4275632E-01 0.1684609E+00 0.6938874E-01 0.2138527E+01 0.3289685E-01 0.4308757E-01 -0.4405992E-01 -0.9723468E-03
74 -6.719654 -2.757024 2.154437 0.1440084E+00 0.5584597E+00 0.1080410E+01 0.4882039E+01 0.3510388E-01 0.2066775E+00 -0.2737401E+00 -0.6706260E-01
75 -6.977679 -2.449369 -2.784821 0.9404284E-01 0.3759622E+00 0.4370425E+00 0.3564609E+01 0.3421483E-01 0.1185003E+00 -0.1430100E+00 -0.2450974E-01
76 -2.509074 -1.068641 0.273050 0.1050480E+00 0.4196073E+00 0.5761829E+00 0.3840756E+01 0.8418981E-01 0.1370849E+00 -0.1692680E+00 -0.3218310E-01
77 -3.266860 -0.379593 1.497607 0.1151023E+00 0.4464957E+00 0.6787440E+00 0.4203418E+01 0.1300781E+00 0.1526163E+00 -0.1936086E+00 -0.4099236E-01
78 -7.844023 -2.081341 -0.244422 0.3553107E-01 0.1425336E+00 0.4553409E-01 0.1856563E+01 0.1253093E-01 0.3478155E-01 -0.3392969E-01 0.8518583E-03
79 -8.237602 -2.936765 -2.228641 0.1244382E+00 0.4888548E+00 0.7946625E+00 0.4372096E+01 0.5326294E-02 0.1705308E+00 -0.2188479E+00 -0.4831710E-01
80 -9.138257 -2.603314 0.258356 0.1100289E+00 0.4395895E+00 0.6176291E+00 0.3960442E+01 0.1185856E-01 0.1458053E+00 -0.1817132E+00 -0.3590791E-01
82 -5.924313 0.380652 -1.920023 0.1985653E+00 0.7394025E+00 0.2069797E+01 0.6298509E+01 0.5723052E-02 0.3172809E+00 -0.4497113E+00 -0.1324303E+00
83 -7.960589 -5.473210 1.026277 0.1979207E+00 0.7220653E+00 0.2021628E+01 0.6414884E+01 0.5994662E-03 0.3133428E+00 -0.4461692E+00 -0.1328264E+00
84 -7.729721 -4.799186 -0.382731 0.1211644E+00 0.4794090E+00 0.7545712E+00 0.4264476E+01 0.2098103E-02 0.1650860E+00 -0.2103197E+00 -0.4523375E-01
86 -7.597477 -4.223861 -1.883532 0.1177675E+00 0.4677033E+00 0.7125756E+00 0.4168870E+01 0.1500481E-02 0.1591920E+00 -0.2014581E+00 -0.4226615E-01
87 -7.029810 -2.954811 -1.401255 0.3926052E-01 0.1526143E+00 0.5469008E-01 0.2047756E+01 0.2224259E-01 0.3845724E-01 -0.3876092E-01 -0.3036751E-03
88 -5.795542 0.665712 0.912644 0.3389447E+00 -0.1725480E+01 0.6487451E+01 -0.6580388E+01 0.1980882E-02 0.1855169E+00 -0.8024037E+00 -0.6168868E+00
89 -3.211027 0.304224 0.178045 0.2087864E+00 0.7942701E+00 0.2367354E+01 0.6375028E+01 0.7264533E-02 0.3433573E+00 -0.4881470E+00 -0.1447897E+00
90 -2.828615 0.431167 2.535971 0.3384775E+00 -0.1660251E+01 0.6163162E+01 -0.6823217E+01 0.3943228E-02 0.1953020E+00 -0.8056665E+00 -0.6103646E+00
92 -4.005993 -1.490059 0.897828 0.6664772E-01 0.2632940E+00 0.1971104E+00 0.2867351E+01 0.1586499E-01 0.7533886E-01 -0.8485421E-01 -0.9515352E-02
93 -3.801883 -3.710882 -0.519917 0.1407582E+00 0.6013160E+00 0.1126258E+01 0.4364823E+01 0.7314408E-02 0.2095793E+00 -0.2688295E+00 -0.5925026E-01
94 -5.780436 -2.964313 -0.402674 0.8306414E-01 0.3225998E+00 0.3152867E+00 0.3377834E+01 0.3769873E-02 0.9917032E-01 -0.1176907E+00 -0.1852038E-01
96 -9.026963 -2.086047 -1.102463 0.1128405E+00 0.4483062E+00 0.6481036E+00 0.4050230E+01 0.1112858E-01 0.1503737E+00 -0.1886708E+00 -0.3829713E-01
97 -8.501256 -0.824466 -0.589933 0.1050116E+00 0.4174287E+00 0.5565238E+00 0.3858568E+01 0.2536059E-01 0.1366830E+00 -0.1690088E+00 -0.3232582E-01
98 -1.969119 -3.835181 -0.479476 0.1032095E+00 0.4369853E+00 0.5642714E+00 0.3581067E+01 0.7358819E-01 0.1380339E+00 -0.1668216E+00 -0.2878762E-01
99 -4.544139 -0.260818 0.594370 0.6296182E-01 0.2512041E+00 0.1839284E+00 0.2733476E+01 0.4982215E-01 0.7047819E-01 -0.7815537E-01 -0.7677178E-02
100 -5.103057 -3.683848 -1.420042 0.1429185E+00 0.5575260E+00 0.1065668E+01 0.4828684E+01 0.3928258E-01 0.2050925E+00 -0.2708036E+00 -0.6571104E-01
101 -1.310130 -2.607414 -0.131698 0.4722501E-01 0.1973355E+00 0.1008293E+00 0.2154574E+01 0.3531695E-01 0.5060482E-01 -0.5187578E-01 -0.1270957E-02
102 -1.184278 -1.166811 -0.312675 0.3366119E+00 -0.1723916E+01 0.6384461E+01 -0.6510977E+01 0.6607561E-02 0.1803631E+00 -0.7917053E+00 -0.6113422E+00
103 -6.576360 -4.799409 0.510714 0.8834813E-01 0.3547933E+00 0.3801835E+00 0.3403820E+01 0.3867322E-01 0.1094511E+00 -0.1302038E+00 -0.2075276E-01
104 -7.310869 -4.094512 1.511325 0.9661388E-01 0.3853912E+00 0.4615069E+00 0.3637284E+01 0.3212719E-01 0.1226393E+00 -0.1489307E+00 -0.2629145E-01
105 -0.511939 -3.791352 0.469933 0.1945304E+00 0.6957992E+00 0.1912930E+01 0.6468074E+01 0.1806291E-01 0.3034866E+00 -0.4330233E+00 -0.1295368E+00
106 -0.366662 -3.210365 -1.003079 0.1882121E+00 0.6755326E+00 0.1787239E+01 0.6305399E+01 0.9941441E-02 0.2900681E+00 -0.4112529E+00 -0.1211849E+00
107 -8.582121 -1.344642 0.757995 0.1093041E+00 0.4319049E+00 0.6034144E+00 0.3986749E+01 0.2076375E-01 0.1437298E+00 -0.1794834E+00 -0.3575361E-01
108 -3.908830 -0.987703 -0.377163 0.1116403E+00 0.4274060E+00 0.6123766E+00 0.4173249E+01 0.1433557E-01 0.1455540E+00 -0.1842565E+00 -0.3870249E-01
109 -7.583391 -3.790778 -3.395730 0.1968959E+00 0.7255687E+00 0.2015918E+01 0.6328913E+01 0.1482871E-03 0.3122640E+00 -0.4431358E+00 -0.1308718E+00
110 -0.588686 -5.663458 -1.798371 0.3379489E+00 -0.1647123E+01 0.6194173E+01 -0.6859703E+01 0.1117730E-02 0.1962618E+00 -0.8043045E+00 -0.6080427E+00
111 -5.214552 -4.244431 -0.018067 0.1531075E+00 0.5920088E+00 0.1229474E+01 0.5100496E+01 0.4079840E-01 0.2244822E+00 -0.3009623E+00 -0.7648003E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -7.669798 -1.607535 -1.676543 0.1155634E-01 0.3995567E-01 0.7760786E-03 0.1018752E+01 -0.9305077E+00 0.8355316E-02 -0.6721715E-02 0.1633601E-02
55 -5.468365 -1.465833 0.132397 0.1091101E-01 0.4574130E-01 0.7480746E-03 0.8086238E+00 -0.2733414E-01 0.9164696E-02 -0.6894067E-02 0.2270629E-02
63 -7.850850 -2.694921 1.115417 0.1133306E-01 0.3890055E-01 0.6865355E-03 0.1012907E+01 -0.8556801E+00 0.8125202E-02 -0.6525266E-02 0.1599936E-02
95 -8.259189 -3.392419 -0.751528 0.1121689E-01 0.3892311E-01 0.6556363E-03 0.9950834E+00 -0.8238690E+00 0.8101008E-02 -0.6471238E-02 0.1629770E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 75 1 4 2.089113 2.089564 25
2 64 1 20 1.907134 1.907304 23
3 98 2 6 2.037848 2.037933 24
4 106 2 9 1.815650 1.815709 23
5 69 2 11 2.023199 2.024255 23
6 101 2 13 2.361926 2.362280 27
7 105 2 31 1.801171 1.801269 23
8 43 3 20 1.936776 1.937096 23
9 97 3 35 2.044324 2.044721 24
10 109 4 12 1.794841 1.794846 21
11 86 4 14 1.997855 1.998189 23
12 79 4 21 1.976593 1.976908 23
13 87 4 34 2.490105 2.490130 29
14 70 4 36 2.075102 2.075468 25
15 92 5 16 2.250393 2.250868 26
16 53 5 17 2.068410 2.068749 25
17 66 5 26 2.117992 2.118417 25
18 93 6 26 1.912770 1.912998 23
19 40 7 17 1.956106 1.956470 23
20 107 7 35 2.028981 2.029391 24
21 82 8 20 1.791087 1.791118 21
22 77 10 16 2.014866 2.015619 23
23 90 10 23 0.977771 0.977882 16
24 110 11 29 0.976473 0.976568 17
25 76 13 16 2.042589 2.043025 25
26 102 13 22 0.978427 0.978539 18
27 84 14 33 1.986667 1.987005 23
28 99 15 16 2.258228 2.259209 25
29 58 15 17 2.355075 2.356398 27
30 61 15 20 2.338834 2.340054 27
31 88 15 37 0.976473 0.976486 15
32 108 16 18 2.030034 2.030335 24
33 89 16 28 1.771079 1.771229 21
34 74 17 24 1.916566 1.916742 23
35 56 17 27 1.791029 1.791055 21
36 71 17 34 2.446850 2.446901 27
37 59 18 20 2.120127 2.120556 25
38 67 18 26 2.252014 2.252421 27
39 83 19 33 1.793075 1.793083 21
40 48 20 34 2.437285 2.437340 27
41 96 21 35 2.015715 2.016066 23
42 104 24 33 2.078166 2.078635 25
43 44 25 33 1.962001 1.962284 23
44 80 25 35 2.024926 2.025275 24
45 111 26 32 1.894450 1.894634 23
46 94 26 34 2.156566 2.156654 25
47 100 26 36 1.922964 1.923250 23
48 46 30 35 1.793995 1.793995 20
49 103 32 33 2.112932 2.113343 25
50 51 33 34 2.551676 2.551731 29
51 78 34 35 2.517615 2.517633 28

Timing

Factor
Cpu 4853.48
System 362.65
Elapsed 5352.66


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