GENERAL INFO

Title: /PMoW P01Mo02W10O40-1H-iso-12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115186
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O40PW10
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: -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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -415.5712 eV
Kinetic Energy 405.6481 eV
Coulomb (Steric+OrbInt) Energy -63.6619 eV
XC Energy -381.4001 eV
Solvation -5.1074 eV
Total Bonding Energy -460.0924 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070966
Orthogonalized Fragments: 0.00048981918462
SCF: 0.00033253052034

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
-8.17189748 6.75017172 -3.84199939 11.27411575

Quadrupole moment

XX YY ZZ XY XZ YZ
17.95427519 -34.94423014 11.03145918 -1.06849462 -7.97155473 -16.88578057

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.102230 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.550 41.764 229.203 320.517
Internal Energy (kcal.mol-1): 0.889 0.889 132.289 134.067
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.885 228.846
G (kJ.mol-1 // kcal.mol-1) -44228.6 // -10570.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.087198 -2.544991 2.544171
W -0.070092 -2.567954 -2.533622
W 0.137119 2.534886 -2.562971
W -0.084434 2.557794 2.554803
W 2.565113 -2.558970 0.113733
W 2.552663 2.542371 -0.096436
W -2.502200 2.488466 0.079692
W -2.552722 -2.521044 -0.100248
W -2.547720 0.099160 2.565510
W 2.542575 -0.092402 2.552250
Mo -2.517061 -0.138201 -2.621292
Mo 2.574289 0.073314 -2.553518
O 0.877256 -0.864615 0.908816
O -0.885397 -0.904340 -0.917502
O 0.894837 0.914019 -0.906041
O -0.934026 0.919985 0.852228
O -3.018109 -1.147699 1.168856
O 3.023182 -1.192741 -1.174714
O -2.991500 1.181681 -1.127815
O 3.016800 1.162731 1.164326
O 1.158570 -1.173289 -3.022464
O 1.173613 1.183995 3.026190
O -1.172413 1.181729 -3.010629
O -1.179024 -1.166800 3.025148
O -1.143205 2.996144 -1.132537
O -1.172978 -3.003577 1.157761
O 1.168714 3.017263 1.166206
O 1.180752 -3.030227 -1.168305
O 3.379502 -1.493822 1.495043
O -3.379539 -1.464601 -1.506039
O 3.382005 1.491392 -1.505657
O -3.361956 1.510433 1.495172
O 1.488170 -1.492052 3.375143
O 1.498188 1.495765 -3.403064
O -1.481669 1.496987 3.377712
O -1.494514 -1.513916 -3.425603
O -1.508205 -3.361747 -1.510772
O -1.499416 3.356693 1.472455
O 1.488415 -3.376159 1.490888
O 1.510355 3.383986 -1.502314
O -0.202954 -3.747386 3.737430
O 0.215556 -3.768251 -3.730854
O -0.185277 3.751632 -3.734101
O 0.186175 3.772660 3.738347
O 3.762519 -3.758532 -0.167527
O 3.755574 3.735927 0.193942
O -3.770621 3.809429 -0.199558
O -3.759483 -3.712538 0.182471
O -3.732160 0.203992 -3.770828
O -3.754334 -0.175790 3.757191
O 3.742441 0.192915 3.749367
O 3.758183 -0.218653 -3.749485
P -0.004937 0.009637 -0.023128
H -4.363718 3.839309 -0.981527

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 77
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.087198 -2.544991 2.544171 0.4361414E+07
2 -0.070092 -2.567954 -2.533622 0.4361414E+07
3 0.137119 2.534886 -2.562971 0.4361414E+07
4 -0.084434 2.557794 2.554803 0.4361414E+07
5 2.565113 -2.558970 0.113733 0.4361414E+07
6 2.552663 2.542371 -0.096436 0.4361414E+07
7 -2.502200 2.488466 0.079692 0.4361414E+07
8 -2.552722 -2.521044 -0.100248 0.4361414E+07
9 -2.547720 0.099160 2.565510 0.4361414E+07
10 2.542575 -0.092402 2.552250 0.4361414E+07
11 -2.517061 -0.138201 -2.621292 0.1240648E+06
12 2.574289 0.073314 -2.553518 0.1240648E+06
13 0.877256 -0.864615 0.908816 0.3187822E+03
14 -0.885397 -0.904340 -0.917502 0.3187818E+03
15 0.894837 0.914019 -0.906041 0.3187813E+03
16 -0.934026 0.919985 0.852228 0.3187725E+03
17 -3.018109 -1.147699 1.168856 0.3188761E+03
18 3.023182 -1.192741 -1.174714 0.3189499E+03
19 -2.991500 1.181681 -1.127815 0.3190219E+03
20 3.016800 1.162731 1.164326 0.3188770E+03
21 1.158570 -1.173289 -3.022464 0.3189504E+03
22 1.173613 1.183995 3.026190 0.3188757E+03
23 -1.172413 1.181729 -3.010629 0.3189471E+03
24 -1.179024 -1.166800 3.025148 0.3188758E+03
25 -1.143205 2.996144 -1.132537 0.3189200E+03
26 -1.172978 -3.003577 1.157761 0.3188753E+03
27 1.168714 3.017263 1.166206 0.3188753E+03
28 1.180752 -3.030227 -1.168305 0.3188802E+03
29 3.379502 -1.493822 1.495043 0.3189748E+03
30 -3.379539 -1.464601 -1.506039 0.3190536E+03
31 3.382005 1.491392 -1.505657 0.3190509E+03
32 -3.361956 1.510433 1.495172 0.3190001E+03
33 1.488170 -1.492052 3.375143 0.3189769E+03
34 1.498188 1.495765 -3.403064 0.3190493E+03
35 -1.481669 1.496987 3.377712 0.3189717E+03
36 -1.494514 -1.513916 -3.425603 0.3190731E+03
37 -1.508205 -3.361747 -1.510772 0.3189842E+03
38 -1.499416 3.356693 1.472455 0.3190099E+03
39 1.488415 -3.376159 1.490888 0.3189746E+03
40 1.510355 3.383986 -1.502314 0.3189879E+03
41 -0.202954 -3.747386 3.737430 0.3194313E+03
42 0.215556 -3.768251 -3.730854 0.3194328E+03
43 -0.185277 3.751632 -3.734101 0.3194359E+03
44 0.186175 3.772660 3.738347 0.3194407E+03
45 3.762519 -3.758532 -0.167527 0.3194348E+03
46 3.755574 3.735927 0.193942 0.3194304E+03
47 -3.770621 3.809429 -0.199558 0.3186926E+03
48 -3.759483 -3.712538 0.182471 0.3194310E+03
49 -3.732160 0.203992 -3.770828 0.3195918E+03
50 -3.754334 -0.175790 3.757191 0.3194368E+03
51 3.742441 0.192915 3.749367 0.3194311E+03
52 3.758183 -0.218653 -3.749485 0.3195833E+03
53 -0.004937 0.009637 -0.023128 0.2439504E+04
54 -4.363718 3.839309 -0.981527 0.4422266E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 1.229803 2.118856 -1.147068 0.2600019E-01 0.1050754E+00 0.1566528E-01 0.1496488E+01 -0.6027151E+01 0.2406439E-01 -0.2185995E-01 0.2204446E-02
56 0.560963 -0.520384 -1.695396 0.8717137E-02 0.3621639E-01 0.1058681E-02 0.7025293E+00 -0.1458622E+01 0.7096194E-02 -0.5138289E-02 0.1957905E-02
59 -1.740709 1.743170 -1.750957 0.1246096E-01 0.6302615E-01 0.2678608E-02 0.7322813E+00 -0.1270839E+01 0.1242740E-01 -0.9098252E-02 0.3329143E-02
60 -1.977171 1.984727 1.999275 0.1296492E-01 0.6264005E-01 0.2310683E-02 0.7871261E+00 -0.1150895E+01 0.1249441E-01 -0.9328806E-02 0.3165604E-02
61 0.023026 -0.017209 2.907277 0.4835638E-02 0.1976086E-01 0.4849857E-03 0.4822033E+00 -0.9267237E+01 0.3690509E-02 -0.2440801E-02 0.1249707E-02
63 -1.683847 0.490136 -0.604907 0.9054370E-02 0.3889862E-01 0.1221048E-02 0.6968020E+00 -0.1457416E+01 0.7612463E-02 -0.5500271E-02 0.2112192E-02
65 -2.108156 1.009983 1.347988 0.2684432E-01 0.1057709E+00 0.1411158E-01 0.1567958E+01 -0.2822289E+01 0.2453866E-01 -0.2263460E-01 0.1904059E-02
66 -0.540912 -1.671911 0.536098 0.8752920E-02 0.3646422E-01 0.1056073E-02 0.7025348E+00 -0.1440470E+01 0.7144761E-02 -0.5173467E-02 0.1971294E-02
68 -2.913489 -0.146460 -0.158633 0.5114711E-02 0.2156537E-01 0.4966925E-03 0.4851671E+00 -0.2240997E+01 0.4030179E-02 -0.2669015E-02 0.1361164E-02
69 -0.510258 1.680222 -0.562743 0.9580582E-02 0.4124538E-01 0.1332446E-02 0.7220340E+00 -0.1425166E+01 0.8115088E-02 -0.5918830E-02 0.2196258E-02
71 -0.993076 2.098016 1.355280 0.2651288E-01 0.1041522E+00 0.1344995E-01 0.1559693E+01 -0.2675916E+01 0.2412727E-01 -0.2221648E-01 0.1910788E-02
74 0.519790 1.695402 0.536629 0.8678435E-02 0.3601137E-01 0.1034447E-02 0.7013086E+00 -0.1445194E+01 0.7054191E-02 -0.5105538E-02 0.1948653E-02
79 0.078850 0.083877 -2.899304 0.4897421E-02 0.2002813E-01 0.4870239E-03 0.4859428E+00 -0.6020629E+01 0.3743544E-02 -0.2480055E-02 0.1263489E-02
81 0.566701 -1.686762 -0.527041 0.8426371E-02 0.3486225E-01 0.9692790E-03 0.6896976E+00 -0.1444555E+01 0.6812225E-02 -0.4908888E-02 0.1903337E-02
82 1.678480 0.554483 0.531089 0.8730136E-02 0.3648387E-01 0.1052360E-02 0.6991129E+00 -0.1435561E+01 0.7143409E-02 -0.5165851E-02 0.1977558E-02
84 -0.582644 -0.501582 1.677969 0.8333612E-02 0.3453131E-01 0.9358302E-03 0.6835792E+00 -0.1426973E+01 0.6738756E-02 -0.4844683E-02 0.1894072E-02
87 1.686187 -0.542245 -0.552538 0.8228157E-02 0.3377363E-01 0.9254038E-03 0.6842367E+00 -0.1464052E+01 0.6591819E-02 -0.4740232E-02 0.1851587E-02
91 1.355800 1.016948 -2.116805 0.2408963E-01 0.9488324E-01 0.1146774E-01 0.1459286E+01 -0.2987008E+01 0.2158312E-01 -0.1944542E-01 0.2137695E-02
92 1.758382 1.756117 1.755180 0.1242640E-01 0.6292285E-01 0.2635003E-02 0.7300969E+00 -0.1242400E+01 0.1240130E-01 -0.9071886E-02 0.3329414E-02
93 2.903486 0.077410 -0.100107 0.4828815E-02 0.1988218E-01 0.4710543E-03 0.4781344E+00 -0.4394823E+01 0.3709796E-02 -0.2449045E-02 0.1260751E-02
94 2.003564 1.979094 -2.008390 0.1247551E-01 0.5889995E-01 0.2061271E-02 0.7851071E+00 -0.1161421E+01 0.1174344E-01 -0.8761892E-02 0.2981547E-02
97 1.990667 -1.991235 1.992892 0.1269640E-01 0.6022369E-01 0.2180372E-02 0.7906424E+00 -0.1165681E+01 0.1202126E-01 -0.8986590E-02 0.3034666E-02
99 1.760753 -1.761630 -1.763652 0.1227116E-01 0.6211386E-01 0.2570648E-02 0.7242702E+00 -0.1249789E+01 0.1222678E-01 -0.8925090E-02 0.3301688E-02
101 2.095851 -1.224201 1.126884 0.2440190E-01 0.9725060E-01 0.1336255E-01 0.1454656E+01 -0.5882602E+01 0.2210286E-01 -0.1989307E-01 0.2209792E-02
102 1.147102 -1.184289 2.112072 0.2552809E-01 0.1039485E+00 0.1551311E-01 0.1467209E+01 -0.7404753E+01 0.2367952E-01 -0.2137190E-01 0.2307617E-02
107 -1.993822 -1.976658 -2.021096 0.1245039E-01 0.5872946E-01 0.2047201E-02 0.7847455E+00 -0.1157187E+01 0.1170856E-01 -0.8734761E-02 0.2973802E-02
115 -1.690434 -0.536877 0.512056 0.8695224E-02 0.3609579E-01 0.1035725E-02 0.7019259E+00 -0.1441597E+01 0.7071655E-02 -0.5119363E-02 0.1952292E-02
116 -0.547919 0.539553 -1.693742 0.8784089E-02 0.3652133E-01 0.1081055E-02 0.7056041E+00 -0.1463755E+01 0.7160623E-02 -0.5190911E-02 0.1969711E-02
119 0.165812 2.902178 -0.141860 0.5315830E-02 0.2226049E-01 0.5524134E-03 0.5012222E+00 -0.2702255E+01 0.4174975E-02 -0.2784828E-02 0.1390147E-02
122 1.222811 -2.088659 1.129418 0.2425942E-01 0.9657575E-01 0.1319577E-01 0.1450593E+01 -0.5979984E+01 0.2193313E-01 -0.1972232E-01 0.2210806E-02
125 -1.216594 -1.150052 -2.142566 0.2405382E-01 0.9605153E-01 0.1306578E-01 0.1437968E+01 -0.6100765E+01 0.2176355E-01 -0.1951421E-01 0.2249337E-02
129 0.497838 0.594595 1.678045 0.8283128E-02 0.3419276E-01 0.9187361E-03 0.6833915E+00 -0.1428275E+01 0.6672421E-02 -0.4796650E-02 0.1875770E-02
132 -1.198952 -2.106475 -1.174055 0.2612555E-01 0.1067851E+00 0.1650754E-01 0.1484380E+01 -0.8271508E+01 0.2440208E-01 -0.2210789E-01 0.2294190E-02
135 -1.162647 1.216447 2.087142 0.2439903E-01 0.9722888E-01 0.1359585E-01 0.1454696E+01 -0.7057214E+01 0.2209808E-01 -0.1988894E-01 0.2209138E-02
141 -1.758363 -1.743773 1.754133 0.1242787E-01 0.6293283E-01 0.2635660E-02 0.7301250E+00 -0.1242011E+01 0.1240334E-01 -0.9073472E-02 0.3329868E-02
145 0.052172 -2.902597 0.042171 0.4956641E-02 0.2025944E-01 0.5155239E-03 0.4901152E+00 -0.1254067E+02 0.3790301E-02 -0.2515742E-02 0.1274559E-02
161 2.105394 1.039639 -1.332090 0.2448039E-01 0.9776440E-01 0.1288893E-01 0.1454777E+01 -0.3988545E+01 0.2222012E-01 -0.1999915E-01 0.2220976E-02
163 -2.096752 -1.061072 -1.319367 0.2479243E-01 0.9937917E-01 0.1364076E-01 0.1461671E+01 -0.4709204E+01 0.2261568E-01 -0.2038657E-01 0.2229111E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.744688 1.781568 -0.568462 0.1785038E+00 0.7529162E+00 0.1857389E+01 0.5179394E+01 0.1809377E-01 0.2879714E+00 -0.3877138E+00 -0.9974237E-01
58 -2.939260 1.953815 0.835022 0.1503741E+00 0.5917985E+00 0.1200884E+01 0.4951395E+01 0.2711876E-01 0.2207259E+00 -0.2935023E+00 -0.7277631E-01
62 -3.187889 3.177214 -0.097728 0.1779425E+00 0.6887506E+00 0.1742388E+01 0.5632275E+01 0.1150812E+00 0.2764264E+00 -0.3806652E+00 -0.1042388E+00
64 -1.685618 1.675937 0.456956 0.5158130E-01 0.2077950E+00 0.1069458E+00 0.2370274E+01 0.1085654E-01 0.5515463E-01 -0.5836051E-01 -0.3205877E-02
72 -0.542594 2.762713 -1.800792 0.1282015E+00 0.5366684E+00 0.9098505E+00 0.4185324E+01 0.1286640E-01 0.1830335E+00 -0.2318999E+00 -0.4886642E-01
73 -0.835485 2.967626 1.971239 0.1385068E+00 0.5554793E+00 0.1029979E+01 0.4599712E+01 0.4172616E-01 0.1990401E+00 -0.2592104E+00 -0.6017027E-01
75 -0.559232 1.810142 -2.784269 0.1411074E+00 0.5955482E+00 0.1126967E+01 0.4425330E+01 0.1196453E-01 0.2090704E+00 -0.2692538E+00 -0.6018338E-01
76 -0.504222 1.705288 1.669382 0.3623674E-01 0.1413258E+00 0.4502229E-01 0.1934818E+01 0.1288193E-01 0.3494762E-01 -0.3456380E-01 0.3838280E-03
78 -0.827639 1.981534 2.973364 0.1438949E+00 0.5754809E+00 0.1112432E+01 0.4731420E+01 0.2714747E-01 0.2093652E+00 -0.2748602E+00 -0.6549500E-01
83 0.351923 -0.343658 0.355581 0.2042410E+00 0.7424669E+00 0.2420044E+01 0.6574173E+01 0.3704232E-02 0.3271239E+00 -0.4686310E+00 -0.1415072E+00
88 1.687141 1.692613 -0.492759 0.4017014E-01 0.1600575E+00 0.5946133E-01 0.2028505E+01 0.1009958E-01 0.4020447E-01 -0.4039457E-01 -0.1901010E-03
90 0.862737 1.969370 -2.992919 0.1559288E+00 0.6172161E+00 0.1315817E+01 0.5043360E+01 0.4190331E-01 0.2325711E+00 -0.3108383E+00 -0.7826712E-01
95 2.792085 -1.827163 -0.571852 0.1419995E+00 0.5984892E+00 0.1139415E+01 0.4450084E+01 0.1136288E-01 0.2107202E+00 -0.2718180E+00 -0.6109787E-01
96 2.979968 -1.979783 0.848644 0.1484581E+00 0.5944165E+00 0.1193985E+01 0.4825351E+01 0.3154023E-01 0.2185806E+00 -0.2885571E+00 -0.6997647E-01
100 1.673980 -0.469530 1.694173 0.3980519E-01 0.1587745E+00 0.5838012E-01 0.2014027E+01 0.1284125E-01 0.3978641E-01 -0.3987921E-01 -0.9279716E-04
103 0.473864 -1.669223 1.690416 0.3894154E-01 0.1545441E+00 0.5497911E-01 0.1994876E+01 0.1251562E-01 0.3860302E-01 -0.3857003E-01 0.3299387E-04
104 3.208319 -0.082510 -3.194202 0.2458879E+00 0.8619878E+00 0.3168031E+01 0.7715086E+01 0.1036968E-02 0.4207609E+00 -0.6260248E+00 -0.2052639E+00
105 1.702394 0.488022 -1.698412 0.3501775E-01 0.1454975E+00 0.4649519E-01 0.1775163E+01 0.1292580E-01 0.3501131E-01 -0.3364826E-01 0.1363051E-02
106 3.192972 0.061861 3.201130 0.2566592E+00 0.9205251E+00 0.3523964E+01 0.7759591E+01 0.1201211E-02 0.4510416E+00 -0.6719519E+00 -0.2209103E+00
108 -2.973089 -1.947643 -0.847683 0.1423068E+00 0.5657340E+00 0.1083496E+01 0.4724728E+01 0.2880123E-01 0.2056615E+00 -0.2698894E+00 -0.6422797E-01
109 -2.784155 -1.785582 0.575467 0.1440138E+00 0.6100570E+00 0.1179962E+01 0.4469406E+01 0.8547902E-02 0.2152842E+00 -0.2780541E+00 -0.6276993E-01
110 -2.952121 -0.836341 -2.017112 0.1365140E+00 0.5409342E+00 0.9708841E+00 0.4610669E+01 0.4296586E-01 0.1940752E+00 -0.2529169E+00 -0.5884168E-01
112 -2.782005 -0.564121 1.817651 0.1429887E+00 0.6027293E+00 0.1156031E+01 0.4470202E+01 0.8795982E-02 0.2127183E+00 -0.2747543E+00 -0.6203596E-01
113 -1.770154 2.741660 -0.567318 0.1590981E+00 0.6661639E+00 0.1439010E+01 0.4832151E+01 0.1818096E-01 0.2451525E+00 -0.3237640E+00 -0.7861153E-01
114 -1.953763 2.930172 0.822235 0.1500075E+00 0.5978814E+00 0.1205037E+01 0.4881124E+01 0.1686451E-01 0.2212441E+00 -0.2930179E+00 -0.7177377E-01
117 -1.706643 0.503413 1.673985 0.3757277E-01 0.1481041E+00 0.4986910E-01 0.1961108E+01 0.1178948E-01 0.3678602E-01 -0.3654602E-01 0.2400029E-03
120 0.062012 3.216531 3.196611 0.2575355E+00 0.9184403E+00 0.3538487E+01 0.7821513E+01 0.1369723E-02 0.4523898E+00 -0.6751694E+00 -0.2227797E+00
121 0.504945 1.688193 -1.697232 0.4223440E-01 0.1697059E+00 0.6777390E-01 0.2079825E+01 0.1082923E-01 0.4299092E-01 -0.4355537E-01 -0.5644511E-03
124 0.832139 -2.968064 1.971890 0.1428884E+00 0.5728490E+00 0.1100373E+01 0.4697874E+01 0.2629816E-01 0.2076070E+00 -0.2720018E+00 -0.6439477E-01
126 0.831801 -1.972639 2.967239 0.1433988E+00 0.5718952E+00 0.1102933E+01 0.4733756E+01 0.2717941E-01 0.2081164E+00 -0.2732589E+00 -0.6514257E-01
127 1.979649 -2.975436 0.845846 0.1467509E+00 0.5877019E+00 0.1164605E+01 0.4787301E+01 0.2793412E-01 0.2151798E+00 -0.2834340E+00 -0.6825427E-01
128 1.824602 -2.793740 -0.567457 0.1375137E+00 0.5827735E+00 0.1069762E+01 0.4332016E+01 0.1128126E-01 0.2023199E+00 -0.2589465E+00 -0.5662656E-01
130 3.214446 -3.209421 -0.038476 0.2571875E+00 0.9153974E+00 0.3520621E+01 0.7829849E+01 0.1243462E-02 0.4512089E+00 -0.6735684E+00 -0.2223595E+00
131 -1.814170 -0.574944 2.794060 0.1465681E+00 0.6195956E+00 0.1224227E+01 0.4531448E+01 0.9343909E-02 0.2202520E+00 -0.2856051E+00 -0.6535309E-01
133 -1.964021 -0.866725 -3.026848 0.1515154E+00 0.5964087E+00 0.1213662E+01 0.4975429E+01 0.5887077E-01 0.2230427E+00 -0.2969832E+00 -0.7394050E-01
134 -1.670190 -0.512082 -1.735103 0.3647315E-01 0.1521911E+00 0.5151855E-01 0.1816265E+01 0.1655824E-01 0.3688266E-01 -0.3571755E-01 0.1165117E-02
136 -1.803171 0.559692 -2.807214 0.1364888E+00 0.5780974E+00 0.1033338E+01 0.4312942E+01 0.1646779E-01 0.2002371E+00 -0.2559498E+00 -0.5571274E-01
137 -1.968814 0.842602 2.978546 0.1443427E+00 0.5765728E+00 0.1119205E+01 0.4746976E+01 0.2754738E-01 0.2101362E+00 -0.2761292E+00 -0.6599300E-01
138 -0.824710 -1.996673 -2.987431 0.1281433E+00 0.5118356E+00 0.8651082E+00 0.4385061E+01 0.1729211E-01 0.1788239E+00 -0.2296888E+00 -0.5086496E-01
139 -0.469830 -1.699523 -1.690177 0.4041637E-01 0.1607755E+00 0.6032502E-01 0.2040119E+01 0.2485681E-01 0.4046262E-01 -0.4073138E-01 -0.2687579E-03
142 -0.586519 -1.807147 2.784074 0.1420351E+00 0.6013274E+00 0.1146438E+01 0.4430929E+01 0.7800850E-02 0.2112395E+00 -0.2721472E+00 -0.6090768E-01
143 0.084353 -3.218498 -3.182619 0.2563393E+00 0.9211009E+00 0.3521039E+01 0.7738641E+01 0.2592567E-02 0.4505197E+00 -0.6707642E+00 -0.2202445E+00
144 0.596847 -2.798501 -1.801638 0.1508761E+00 0.6390011E+00 0.1307026E+01 0.4611181E+01 0.1060851E-01 0.2292731E+00 -0.2987959E+00 -0.6952281E-01
146 -0.069705 -3.196798 3.191029 0.2567473E+00 0.9194903E+00 0.3522830E+01 0.7772772E+01 0.9602270E-03 0.4510396E+00 -0.6722066E+00 -0.2211670E+00
147 0.584073 -1.819912 -2.777520 0.1464097E+00 0.6146348E+00 0.1210377E+01 0.4559799E+01 0.9326099E-02 0.2192146E+00 -0.2847705E+00 -0.6555588E-01
148 1.969465 -0.836645 2.971027 0.1446534E+00 0.5777897E+00 0.1125169E+01 0.4753985E+01 0.3010659E-01 0.2107484E+00 -0.2770494E+00 -0.6630100E-01
149 1.822202 -0.583792 -2.782652 0.1301648E+00 0.5473228E+00 0.9253072E+00 0.4209130E+01 0.7108040E-02 0.1872102E+00 -0.2375896E+00 -0.5037947E-01
151 1.809771 0.587059 2.788242 0.1425603E+00 0.6039030E+00 0.1156060E+01 0.4439256E+01 0.8080484E-02 0.2123538E+00 -0.2737319E+00 -0.6137807E-01
152 2.978889 0.822233 -1.987488 0.1351429E+00 0.5367058E+00 0.9516781E+00 0.4569465E+01 0.4380216E-01 0.1916367E+00 -0.2490970E+00 -0.5746028E-01
153 2.778900 0.575235 1.808853 0.1428862E+00 0.6035400E+00 0.1157544E+01 0.4458864E+01 0.7693604E-02 0.2127193E+00 -0.2745536E+00 -0.6183428E-01
154 -3.167887 0.044797 -3.236601 0.2461554E+00 0.8672791E+00 0.3187819E+01 0.7681924E+01 0.3253091E-02 0.4221454E+00 -0.6274709E+00 -0.2053256E+00
155 -3.201907 -0.049602 3.211606 0.2571842E+00 0.9188302E+00 0.3531763E+01 0.7800426E+01 0.1209031E-02 0.4517745E+00 -0.6738415E+00 -0.2220670E+00
156 -2.749216 0.552475 -1.834798 0.1007947E+00 0.4158585E+00 0.5237558E+00 0.3617404E+01 0.2050062E-01 0.1319901E+00 -0.1600155E+00 -0.2802546E-01
157 -0.835400 -2.971061 -1.977634 0.1451174E+00 0.5793363E+00 0.1131889E+01 0.4766667E+01 0.3167033E-01 0.2116187E+00 -0.2784033E+00 -0.6678460E-01
159 0.866315 2.968818 -1.985286 0.1463155E+00 0.5837759E+00 0.1153440E+01 0.4795687E+01 0.3109592E-01 0.2139462E+00 -0.2819485E+00 -0.6800227E-01
160 0.582656 2.786162 1.811087 0.1445235E+00 0.6104187E+00 0.1183972E+01 0.4493134E+01 0.9811620E-02 0.2160153E+00 -0.2794260E+00 -0.6341066E-01
162 1.993536 0.821896 -2.979476 0.1235667E+00 0.4895345E+00 0.7812031E+00 0.4315183E+01 0.3051344E-01 0.1696070E+00 -0.2168304E+00 -0.4722341E-01
164 1.686647 -1.677527 0.505188 0.3529663E-01 0.1373729E+00 0.4216284E-01 0.1905172E+01 0.1267493E-01 0.3380044E-01 -0.3325765E-01 0.5427831E-03
165 2.793089 -0.595214 -1.820954 0.1361432E+00 0.5761354E+00 0.1027778E+01 0.4309385E+01 0.1308930E-01 0.1994721E+00 -0.2549104E+00 -0.5543826E-01
166 -2.964509 0.848466 1.986876 0.1395482E+00 0.5600162E+00 0.1046952E+01 0.4619760E+01 0.3970573E-01 0.2011336E+00 -0.2622631E+00 -0.6112951E-01
167 0.358655 0.377068 -0.380580 0.2047914E+00 0.7500217E+00 0.2454571E+01 0.6537204E+01 0.4515978E-02 0.3292972E+00 -0.4710889E+00 -0.1417917E+00
168 -0.382072 0.378359 0.328102 0.1977566E+00 0.6771898E+00 0.2139516E+01 0.6830530E+01 0.1253576E-01 0.3055968E+00 -0.4418963E+00 -0.1362994E+00
169 0.585318 1.821456 2.789685 0.1461636E+00 0.6165667E+00 0.1214662E+01 0.4532787E+01 0.9618233E-02 0.2192097E+00 -0.2842777E+00 -0.6506802E-01
170 -1.683139 -1.676688 -0.500299 0.4013831E-01 0.1594872E+00 0.5909364E-01 0.2033070E+01 0.1090450E-01 0.4009157E-01 -0.4031133E-01 -0.2197625E-03
171 -1.984624 -2.949472 -0.848901 0.1411600E+00 0.5626351E+00 0.1065988E+01 0.4687118E+01 0.2525899E-01 0.2036532E+00 -0.2666477E+00 -0.6299446E-01
172 1.986086 2.970997 -0.843699 0.1424958E+00 0.5695558E+00 0.1091047E+01 0.4703418E+01 0.2804628E-01 0.2065451E+00 -0.2707012E+00 -0.6415615E-01
173 1.811673 2.779017 0.575312 0.1420507E+00 0.6002375E+00 0.1142870E+01 0.4439792E+01 0.8112139E-02 0.2110783E+00 -0.2720972E+00 -0.6101893E-01
174 -0.361516 -0.360471 -0.385474 0.2043232E+00 0.7448214E+00 0.2430617E+01 0.6557786E+01 0.3262148E-02 0.3276527E+00 -0.4691001E+00 -0.1414474E+00
175 2.974999 1.971391 -0.844839 0.1422177E+00 0.5642397E+00 0.1079586E+01 0.4732298E+01 0.2741411E-01 0.2052962E+00 -0.2695325E+00 -0.6423629E-01
176 -1.813624 -2.761764 0.569385 0.1435979E+00 0.6064526E+00 0.1169799E+01 0.4474349E+01 0.9253406E-02 0.2141371E+00 -0.2766611E+00 -0.6252399E-01
177 -0.583401 -2.772822 1.801729 0.1434129E+00 0.6060688E+00 0.1166533E+01 0.4467572E+01 0.8319739E-02 0.2138305E+00 -0.2761438E+00 -0.6231328E-01
178 -0.037184 3.194242 -3.197544 0.2561872E+00 0.9247163E+00 0.3529297E+01 0.7700760E+01 0.1143897E-02 0.4508285E+00 -0.6704779E+00 -0.2196494E+00
179 2.783480 1.803430 0.574836 0.1445273E+00 0.6118223E+00 0.1188858E+01 0.4483022E+01 0.9130180E-02 0.2162542E+00 -0.2795529E+00 -0.6329867E-01
180 -4.232673 3.829887 -0.811862 0.3269031E+00 -0.1823783E+01 0.6395490E+01 -0.5861450E+01 0.1691931E-02 0.1414534E+00 -0.7388526E+00 -0.5973992E+00
181 2.968627 -0.836935 1.977919 0.1412345E+00 0.5654623E+00 0.1071758E+01 0.4667784E+01 0.2432963E-01 0.2042210E+00 -0.2670765E+00 -0.6285546E-01
182 3.204658 3.189314 0.060553 0.2563033E+00 0.9203039E+00 0.3517661E+01 0.7743530E+01 0.9543587E-03 0.4503174E+00 -0.6705587E+00 -0.2202414E+00
183 -3.206807 -3.166904 0.052575 0.2563192E+00 0.9201975E+00 0.3517692E+01 0.7745225E+01 0.1105261E-02 0.4503303E+00 -0.6706112E+00 -0.2202809E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
67 -1.106319 1.077826 -1.151500 0.5166545E-02 0.2173331E-01 0.1707369E-03 0.4895769E+00 -0.2246397E+00 0.4065557E-02 -0.2697786E-02 0.1367771E-02
70 -1.824446 1.830614 1.853250 0.1272034E-01 0.5969788E-01 0.1433472E-02 0.8001146E+00 -0.7101512E+00 0.1193986E-01 -0.8955252E-02 0.2984609E-02
77 0.029583 2.344512 0.001011 0.4690377E-02 0.1977011E-01 0.1886405E-03 0.4580894E+00 -0.3299839E+00 0.3672372E-02 -0.2402216E-02 0.1270156E-02
80 0.010748 0.013624 -2.373153 0.4396952E-02 0.1814132E-01 0.1654571E-03 0.4482605E+00 -0.3081394E+00 0.3362389E-02 -0.2189447E-02 0.1172942E-02
85 -0.045605 0.051912 2.345738 0.4253375E-02 0.1752262E-01 0.1448736E-03 0.4391070E+00 -0.2343114E+00 0.3241032E-02 -0.2101410E-02 0.1139622E-02
86 1.126054 -1.106336 -1.101315 0.4890709E-02 0.1992654E-01 0.1448959E-03 0.4873050E+00 -0.9164731E-01 0.3725687E-02 -0.2469737E-02 0.1255949E-02
89 1.088626 1.112685 1.111343 0.4939268E-02 0.2024658E-01 0.1490292E-03 0.4875649E+00 -0.9979042E-01 0.3785744E-02 -0.2509842E-02 0.1275902E-02
98 1.815747 -1.815685 1.816164 0.1232703E-01 0.5626328E-01 0.1220873E-02 0.8056611E+00 -0.6533830E+00 0.1126593E-01 -0.8466035E-02 0.2799893E-02
111 -2.351645 -0.055200 -0.061908 0.4531469E-02 0.1914471E-01 0.1772162E-03 0.4466452E+00 -0.4039256E+00 0.3547073E-02 -0.2307967E-02 0.1239106E-02
118 0.024615 -2.346912 0.007761 0.4370960E-02 0.1806393E-01 0.1574940E-03 0.4457544E+00 -0.2876700E+00 0.3346157E-02 -0.2176333E-02 0.1169824E-02
123 2.354217 -0.001870 -0.023102 0.4280212E-02 0.1767447E-01 0.1521480E-03 0.4399217E+00 -0.2977703E+00 0.3269720E-02 -0.2120822E-02 0.1148899E-02
140 -1.109586 -1.082463 1.109198 0.4947176E-02 0.2028786E-01 0.1490789E-03 0.4878720E+00 -0.6512125E-01 0.3793721E-02 -0.2515478E-02 0.1278243E-02
150 1.853448 1.822321 -1.856298 0.1223045E-01 0.5597321E-01 0.1253475E-02 0.7992892E+00 -0.6877687E+00 0.1119298E-01 -0.8392666E-02 0.2800318E-02
158 -1.835673 -1.820649 -1.868824 0.1219416E-01 0.5571591E-01 0.1230734E-02 0.7990125E+00 -0.6973509E+00 0.1114089E-01 -0.8352802E-02 0.2788088E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 103 1 13 2.474316 2.475331 29
2 142 1 24 1.932373 1.932781 26
3 177 1 26 1.928854 1.929228 23
4 126 1 33 1.939566 1.940215 23
5 124 1 39 1.940014 1.940661 23
6 146 1 41 1.718665 1.718667 20
7 139 2 14 2.458491 2.459488 29
8 147 2 21 1.921891 1.922295 23
9 144 2 28 1.908506 1.908855 23
10 138 2 36 1.983837 1.984529 26
11 157 2 37 1.935070 1.935769 24
12 143 2 42 1.719206 1.719208 20
13 121 3 15 2.438599 2.439713 28
14 75 3 23 1.935538 1.935999 27
15 72 3 25 1.974368 1.974786 26
16 90 3 34 1.907364 1.907980 25
17 159 3 40 1.931772 1.932404 23
18 178 3 43 1.719289 1.719295 21
19 76 4 16 2.510575 2.511490 29
20 169 4 22 1.921513 1.921928 26
21 160 4 27 1.926056 1.926426 23
22 78 4 35 1.937720 1.938412 26
23 73 4 38 1.952406 1.952820 25
24 120 4 44 1.717529 1.717534 22
25 164 5 13 2.520289 2.521197 29
26 95 5 18 1.933005 1.933457 25
27 128 5 28 1.944777 1.945138 23
28 96 5 29 1.925042 1.925715 26
29 127 5 39 1.929672 1.930301 23
30 130 5 45 1.718091 1.718096 21
31 88 6 15 2.460768 2.461803 29
32 179 6 20 1.925708 1.926080 23
33 173 6 27 1.932641 1.933006 23
34 175 6 31 1.943777 1.944416 23
35 172 6 40 1.941961 1.942613 23
36 182 6 46 1.719271 1.719275 22
37 64 7 16 2.348641 2.349652 27
38 57 7 19 1.845312 1.845939 22
39 113 7 25 1.890530 1.891019 23
40 58 7 32 1.923360 1.924149 23
41 114 7 38 1.923326 1.924151 23
42 62 7 47 1.852516 1.854210 23
43 170 8 14 2.462034 2.463076 29
44 109 8 17 1.926989 1.927363 23
45 176 8 26 1.928502 1.928872 23
46 108 8 30 1.943179 1.943846 23
47 171 8 37 1.946118 1.946768 23
48 183 8 48 1.719262 1.719263 21
49 134 9 14 2.480362 2.481360 29
50 156 9 19 2.048817 2.049302 25
51 136 9 23 1.924027 1.924624 26
52 110 9 30 1.935714 1.936570 23
53 133 9 36 1.893439 1.894139 23
54 154 9 49 1.707336 1.707344 20
55 117 10 16 2.492609 2.493555 29
56 112 10 17 1.930431 1.930797 23
57 131 10 24 1.920222 1.920590 23
58 166 10 32 1.949435 1.949922 26
59 137 10 35 1.936507 1.937186 26
60 155 10 50 1.718028 1.718034 22
61 100 11 13 2.463834 2.464871 29
62 153 11 20 1.930435 1.930803 23
63 151 11 22 1.930768 1.931135 23
64 181 11 29 1.944765 1.945411 23
65 148 11 33 1.935960 1.936608 23
66 106 11 51 1.718771 1.718776 24
67 105 12 15 2.498305 2.499220 29
68 165 12 18 1.924967 1.925478 26
69 149 12 21 1.943756 1.944297 23
70 152 12 31 1.939424 1.940264 23
71 162 12 34 1.975623 1.976500 23
72 104 12 52 1.707977 1.707985 22
73 83 13 53 1.552772 1.552780 20
74 174 14 53 1.552568 1.552582 21
75 167 15 53 1.551462 1.551486 23
76 168 16 53 1.567860 1.567918 22
77 180 47 54 0.981903 0.982199 18

Timing

Factor
Cpu 61968.44
System 465.13
Elapsed 63519.90


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