GENERAL INFO

Title: /AsMoW As01Mo03W06O31-3H-iso-25203
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115890
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo3O31W6
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: 0
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 0.76
System 0.05
Elapsed 2.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 1.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 2.10

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.45

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.32

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.7106 eV
Kinetic Energy 311.6522 eV
Coulomb (Steric+OrbInt) Energy -75.9759 eV
XC Energy -274.6033 eV
Solvation -1.8289 eV
Total Bonding Energy -344.4665 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000058256
Orthogonalized Fragments: 0.00038117924357
SCF: 0.00026541075780

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
-8.21494587 -7.26476456 -7.93857715 13.53821063

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.00769172 2.11581946 1.23631021 -3.71849349 -3.16394377 3.72618520

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.576022 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.605 40.487 202.779 291.871
Internal Energy (kcal.mol-1): 0.889 0.889 115.054 116.831
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.146 186.108
G (kJ.mol-1 // kcal.mol-1) -33108.8 // -7913.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.414140 -2.335480 2.838044
W -0.005612 2.406302 2.786844
W 2.342312 -2.596440 0.053921
W 2.400842 2.778362 -0.030157
W -2.351743 2.784020 0.416933
W 2.769180 0.370980 -2.326261
O 3.625900 -3.699767 -0.186432
O 3.514855 4.051726 0.240894
O -3.516634 3.983519 0.024798
O 0.879467 -1.054936 0.935003
O -1.131487 -1.063676 -1.131749
O 0.944778 0.913940 -0.971523
O -0.984647 0.938857 0.950438
O -3.230697 -1.070269 1.035825
O 2.693028 -1.197116 -1.258608
O 4.083157 0.279481 3.532916
O 3.067872 1.304606 1.137634
O 0.290293 3.523659 4.052153
O 1.291161 1.120301 3.068286
O -1.095670 0.998031 -3.308829
O -1.159489 -1.279038 2.805148
O -1.306674 2.697328 -1.169359
O -0.238019 3.623169 -3.698950
O 1.127204 3.056840 1.294420
O 0.992508 -3.319774 -1.038381
O 3.379808 -1.471986 1.426500
O 3.955558 -0.040001 -3.497839
O 3.549987 1.703549 -1.368238
O -3.372969 1.597119 1.440214
O 1.734119 -1.369415 3.601652
O 1.577377 1.383440 -3.361278
O -1.481349 1.420248 3.410250
O -3.722723 -0.224922 3.658457
O -1.367016 3.555725 1.732669
O 1.450240 -3.375045 1.641695
O 1.397235 3.374801 -1.486380
O 0.027922 -3.508100 4.031814
Mo -0.004443 2.364523 -2.586194
Mo -2.571534 0.025935 2.436622
Mo 2.820681 -0.006392 2.427144
As -0.181200 -0.165121 -0.154615
H -1.579588 1.216135 -4.137086
H -4.062127 -1.556583 1.235734
H 1.167501 -4.119832 -1.578527

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.414140 -2.335480 2.838044 0.4361415E+07
2 -0.005612 2.406302 2.786844 0.4361414E+07
3 2.342312 -2.596440 0.053921 0.4361414E+07
4 2.400842 2.778362 -0.030157 0.4361414E+07
5 -2.351743 2.784020 0.416933 0.4361415E+07
6 2.769180 0.370980 -2.326261 0.4361415E+07
7 3.625900 -3.699767 -0.186432 0.3195136E+03
8 3.514855 4.051726 0.240894 0.3194799E+03
9 -3.516634 3.983519 0.024798 0.3194638E+03
10 0.879467 -1.054936 0.935003 0.3189801E+03
11 -1.131487 -1.063676 -1.131749 0.3194343E+03
12 0.944778 0.913940 -0.971523 0.3189925E+03
13 -0.984647 0.938857 0.950438 0.3189895E+03
14 -3.230697 -1.070269 1.035825 0.3188827E+03
15 2.693028 -1.197116 -1.258608 0.3187965E+03
16 4.083157 0.279481 3.532916 0.3196312E+03
17 3.067872 1.304606 1.137634 0.3189884E+03
18 0.290293 3.523659 4.052153 0.3194779E+03
19 1.291161 1.120301 3.068286 0.3189555E+03
20 -1.095670 0.998031 -3.308829 0.3188791E+03
21 -1.159489 -1.279038 2.805148 0.3188658E+03
22 -1.306674 2.697328 -1.169359 0.3188643E+03
23 -0.238019 3.623169 -3.698950 0.3196834E+03
24 1.127204 3.056840 1.294420 0.3188944E+03
25 0.992508 -3.319774 -1.038381 0.3187372E+03
26 3.379808 -1.471986 1.426500 0.3191126E+03
27 3.955558 -0.040001 -3.497839 0.3194660E+03
28 3.549987 1.703549 -1.368238 0.3190833E+03
29 -3.372969 1.597119 1.440214 0.3190742E+03
30 1.734119 -1.369415 3.601652 0.3191393E+03
31 1.577377 1.383440 -3.361278 0.3190734E+03
32 -1.481349 1.420248 3.410250 0.3190688E+03
33 -3.722723 -0.224922 3.658457 0.3196749E+03
34 -1.367016 3.555725 1.732669 0.3190861E+03
35 1.450240 -3.375045 1.641695 0.3190117E+03
36 1.397235 3.374801 -1.486380 0.3190730E+03
37 0.027922 -3.508100 4.031814 0.3194643E+03
38 -0.004443 2.364523 -2.586194 0.1240647E+06
39 -2.571534 0.025935 2.436622 0.1240647E+06
40 2.820681 -0.006392 2.427144 0.1240647E+06
41 -0.181200 -0.165121 -0.154615 0.4276112E+05
42 -1.579588 1.216135 -4.137086 0.4484137E+00
43 -4.062127 -1.556583 1.235734 0.4491639E+00
44 1.167501 -4.119832 -1.578527 0.4478895E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.640215 1.816130 0.664869 0.5260716E-01 0.2072800E+00 0.1095086E+00 0.2455447E+01 0.3205616E-01 0.5575354E-01 -0.5968708E-01 -0.3933541E-02
46 -2.966029 0.855868 1.903146 0.1107127E+00 0.4135616E+00 0.5861482E+00 0.4253393E+01 0.1753574E-01 0.1422203E+00 -0.1810501E+00 -0.3882986E-01
48 -2.883931 2.137366 0.963505 0.1720528E+00 0.6596807E+00 0.1586818E+01 0.5559668E+01 0.6201048E-01 0.2627637E+00 -0.3606072E+00 -0.9784351E-01
49 -2.132070 -1.009874 0.058984 0.8088076E-02 0.3259499E-01 0.1897657E-02 0.6889763E+00 0.3851813E+00 0.6368215E-02 -0.4587681E-02 0.1780534E-02
50 -2.983613 3.433153 0.203858 0.2570594E+00 0.9503832E+00 0.3613682E+01 0.7535351E+01 0.5653755E-02 0.4567918E+00 -0.6759878E+00 -0.2191960E+00
52 -1.982916 0.761557 2.926895 0.1112745E+00 0.4465610E+00 0.6323541E+00 0.3972452E+01 0.3166921E-01 0.1483411E+00 -0.1850419E+00 -0.3670084E-01
54 -1.816910 3.188293 1.125022 0.1974944E+00 0.7366106E+00 0.2104480E+01 0.6265656E+01 0.5289669E-01 0.3150747E+00 -0.4459966E+00 -0.1309220E+00
55 0.461239 1.604809 -1.748359 0.4997941E-01 0.1938702E+00 0.9832591E-01 0.2410390E+01 0.3199303E-01 0.5178265E-01 -0.5509775E-01 -0.3315102E-02
56 -0.725838 2.988881 2.213594 0.1022805E+00 0.4110660E+00 0.5288838E+00 0.3749928E+01 0.2055796E-01 0.1327388E+00 -0.1627112E+00 -0.2997233E-01
57 -1.747815 0.472802 1.657404 0.5099677E-01 0.2006059E+00 0.1051122E+00 0.2409021E+01 0.2849607E-01 0.5357031E-01 -0.5698914E-01 -0.3418838E-02
60 -1.789614 2.729259 -0.425940 0.1519570E+00 0.6497942E+00 0.1331400E+01 0.4588864E+01 0.2087000E-01 0.2325414E+00 -0.3026342E+00 -0.7009285E-01
61 -1.066156 0.055107 -2.185533 0.8121541E-02 0.3318939E-01 0.2012662E-02 0.6813098E+00 0.2505641E+00 0.6473742E-02 -0.4650137E-02 0.1823605E-02
73 -0.584457 1.658905 -2.988194 0.1539704E+00 0.6030020E+00 0.1277953E+01 0.5054637E+01 0.1478470E+00 0.2274985E+00 -0.3042465E+00 -0.7674801E-01
74 -0.500872 1.643025 1.834478 0.3453612E-01 0.1260594E+00 0.3613081E-01 0.2002136E+01 0.1112764E+00 0.3152608E-01 -0.3153731E-01 -0.1122184E-04
75 -0.796326 1.873028 3.100545 0.1674948E+00 0.6490072E+00 0.1511930E+01 0.5403799E+01 0.4019921E-01 0.2542972E+00 -0.3463426E+00 -0.9204541E-01
77 0.050328 -2.134353 -1.009868 0.6985971E-02 0.2750917E-01 0.1311868E-02 0.6395096E+00 0.5397281E+00 0.5317877E-02 -0.3758462E-02 0.1559415E-02
78 -0.422621 -1.767326 2.810206 0.1544091E+00 0.6584073E+00 0.1374381E+01 0.4651288E+01 0.2501723E-01 0.2373363E+00 -0.3100707E+00 -0.7273446E-01
79 -0.685518 2.529969 -1.833069 0.1260269E+00 0.5319973E+00 0.8734828E+00 0.4103387E+01 0.3125375E-01 0.1796242E+00 -0.2262490E+00 -0.4662484E-01
81 -0.646037 -0.604588 -0.632267 0.2140287E+00 0.6287743E+00 0.1846752E+01 0.8392767E+01 0.6650263E-03 0.3246772E+00 -0.4921609E+00 -0.1674837E+00
83 -0.567575 0.366960 0.373940 0.1625044E+00 0.4029951E+00 0.9177638E+00 0.8274758E+01 0.1052039E-02 0.2061111E+00 -0.3114735E+00 -0.1053624E+00
84 0.325805 -0.594023 0.369500 0.1603372E+00 0.3965069E+00 0.8875063E+00 0.8224058E+01 0.7683516E-02 0.2019551E+00 -0.3047835E+00 -0.1028284E+00
85 1.643885 1.811837 -0.506829 0.3461450E-01 0.1263371E+00 0.3617827E-01 0.2005298E+01 0.1207236E+00 0.3161217E-01 -0.3164006E-01 -0.2788970E-04
86 0.362363 0.350055 -0.546767 0.1609544E+00 0.3981516E+00 0.8949552E+00 0.8242703E+01 0.1605394E-02 0.2031022E+00 -0.3066664E+00 -0.1035643E+00
87 0.693781 1.717988 2.919696 0.1756040E+00 0.7412545E+00 0.1807884E+01 0.5119210E+01 0.2617201E-01 0.2816523E+00 -0.3779910E+00 -0.9633870E-01
91 0.627335 -1.667185 1.840559 0.5429070E-01 0.2161036E+00 0.1195358E+00 0.2482143E+01 0.2840966E-01 0.5836727E-01 -0.6270864E-01 -0.4341371E-02
92 0.592009 2.740061 1.989710 0.1246299E+00 0.5250816E+00 0.8655615E+00 0.4080908E+01 0.3424001E-01 0.1767974E+00 -0.2223243E+00 -0.4552695E-01
93 2.932029 0.692959 1.744259 0.1612008E+00 0.6825912E+00 0.1486597E+01 0.4820192E+01 0.2875404E-01 0.2508577E+00 -0.3310677E+00 -0.8020993E-01
94 1.837322 -0.562925 1.653096 0.2567624E-01 0.9740161E-01 0.1848249E-01 0.1581003E+01 0.3428048E+00 0.2264994E-01 -0.2094948E-01 0.1700459E-02
96 1.719340 2.909958 0.682526 0.1705028E+00 0.7232985E+00 0.1708064E+01 0.4994761E+01 0.2264018E-01 0.2710790E+00 -0.3613334E+00 -0.9025441E-01
97 1.810973 0.624225 -1.620445 0.5522779E-01 0.2192387E+00 0.1238910E+00 0.2517438E+01 0.2724631E-01 0.5953643E-01 -0.6426320E-01 -0.4726767E-02
100 2.010691 0.582511 2.751764 0.1115513E+00 0.4661550E+00 0.6633866E+00 0.3821265E+01 0.3376271E-01 0.1519134E+00 -0.1872880E+00 -0.3537465E-01
101 1.640875 -3.002496 -0.535209 0.1670884E+00 0.6649370E+00 0.1566346E+01 0.5253028E+01 0.1272753E+00 0.2563617E+00 -0.3464891E+00 -0.9012745E-01
102 1.860064 -2.986085 0.899469 0.1308565E+00 0.4966661E+00 0.8702097E+00 0.4679584E+01 0.2229398E-01 0.1796190E+00 -0.2350714E+00 -0.5545243E-01
103 1.570644 -1.789746 0.484799 0.6116160E-01 0.2364818E+00 0.1545722E+00 0.2766602E+01 0.2867623E-01 0.6667410E-01 -0.7422775E-01 -0.7553647E-02
104 2.519689 -1.846663 -0.638525 0.1345947E+00 0.5707115E+00 0.1028057E+01 0.4268186E+01 0.3284210E-01 0.1966145E+00 -0.2505512E+00 -0.5393666E-01
105 2.983637 2.193573 -0.736992 0.1035382E+00 0.4152010E+00 0.5420354E+00 0.3788984E+01 0.1805650E-01 0.1347497E+00 -0.1656992E+00 -0.3094949E-01
106 2.231856 -0.721342 3.016443 0.8963355E-01 0.3563385E+00 0.3866237E+00 0.3471640E+01 0.1904651E-01 0.1109347E+00 -0.1327848E+00 -0.2185008E-01
107 1.857477 3.077994 -0.811286 0.1738715E+00 0.6737275E+00 0.1637585E+01 0.5540000E+01 0.4431043E-01 0.2678067E+00 -0.3671815E+00 -0.9937479E-01
108 2.719963 -0.462100 -1.752418 0.1530472E+00 0.6567404E+00 0.1358829E+01 0.4594748E+01 0.2097399E-01 0.2351882E+00 -0.3061914E+00 -0.7100316E-01
109 3.178137 1.088088 -1.805770 0.1966167E+00 0.7323068E+00 0.2082343E+01 0.6255865E+01 0.5285898E-01 0.3129350E+00 -0.4427933E+00 -0.1298583E+00
110 2.119920 0.911321 -2.865499 0.1699209E+00 0.6521263E+00 0.1547227E+01 0.5508410E+01 0.6224489E-01 0.2583619E+00 -0.3536921E+00 -0.9533027E-01
112 3.039391 -3.193946 -0.074142 0.2623403E+00 0.9849857E+00 0.3849845E+01 0.7521276E+01 0.1249806E-02 0.4728455E+00 -0.6994446E+00 -0.2265991E+00
113 3.410989 0.147650 -2.961785 0.2571623E+00 0.9537016E+00 0.3623668E+01 0.7514143E+01 0.5045087E-02 0.4575440E+00 -0.6766626E+00 -0.2191186E+00
114 3.497735 0.146431 3.020670 0.2498478E+00 0.8600877E+00 0.3234993E+01 0.7940776E+01 0.6589120E-02 0.4279215E+00 -0.6408210E+00 -0.2128995E+00
115 3.094719 -0.786722 1.889814 0.1653232E+00 0.6355951E+00 0.1439966E+01 0.5399114E+01 0.5305308E-01 0.2489179E+00 -0.3389371E+00 -0.9001917E-01
116 2.869798 -1.988345 0.780092 0.1078141E+00 0.4288045E+00 0.5905997E+00 0.3924762E+01 0.1559179E-01 0.1415906E+00 -0.1759800E+00 -0.3438944E-01
117 -3.877637 -1.446858 1.195473 0.3283852E+00 -0.1766651E+01 0.6259851E+01 -0.6096796E+01 0.5381046E-02 0.1543462E+00 -0.7503552E+00 -0.5960090E+00
118 -3.188113 -0.106336 3.091988 0.2519874E+00 0.9280868E+00 0.3496188E+01 0.7464301E+01 0.3031432E-02 0.4433278E+00 -0.6546339E+00 -0.2113061E+00
119 -2.939186 -0.556423 1.711369 0.1525817E+00 0.5932190E+00 0.1244756E+01 0.5060992E+01 0.1479670E+00 0.2239647E+00 -0.2996246E+00 -0.7565994E-01
120 -1.820773 -0.656390 2.619988 0.1245783E+00 0.5256597E+00 0.8520176E+00 0.4073608E+01 0.3226050E-01 0.1768321E+00 -0.2222493E+00 -0.4541717E-01
121 -1.470625 1.171787 -3.953511 0.3281101E+00 -0.1772224E+01 0.6276710E+01 -0.6069142E+01 0.5523217E-02 0.1527910E+00 -0.7486379E+00 -0.5958469E+00
122 0.204103 -2.971750 3.483934 0.2571052E+00 0.9502861E+00 0.3615113E+01 0.7538361E+01 0.4111287E-02 0.4568644E+00 -0.6761572E+00 -0.2192928E+00
123 0.964378 -2.876133 2.185786 0.1620036E+00 0.6254608E+00 0.1401714E+01 0.5304210E+01 0.5435609E-01 0.2424758E+00 -0.3285864E+00 -0.8611059E-01
124 0.831482 1.838770 -2.966981 0.1134003E+00 0.4229620E+00 0.6178936E+00 0.4328480E+01 0.2112689E-01 0.1467763E+00 -0.1878120E+00 -0.4103577E-01
125 0.734054 2.873240 -1.993253 0.1039562E+00 0.4162808E+00 0.5430352E+00 0.3804618E+01 0.2817188E-01 0.1353714E+00 -0.1666725E+00 -0.3130116E-01
126 1.125590 -1.810972 3.239004 0.2031976E+00 0.7526919E+00 0.2222212E+01 0.6429744E+01 0.5561250E-01 0.3270993E+00 -0.4660257E+00 -0.1389264E+00
127 2.742494 1.991299 0.586161 0.1211598E+00 0.5081673E+00 0.8090045E+00 0.4022885E+01 0.3601088E-01 0.1698737E+00 -0.2127055E+00 -0.4283183E-01
128 3.005609 3.469443 0.116501 0.2604568E+00 0.9277367E+00 0.3616392E+01 0.7890078E+01 0.6227111E-02 0.4596192E+00 -0.6873043E+00 -0.2276851E+00
129 -0.127216 3.040282 -3.181916 0.2528709E+00 0.9270057E+00 0.3514392E+01 0.7516731E+01 0.3448829E-02 0.4448364E+00 -0.6579215E+00 -0.2130850E+00
130 0.154634 3.012832 3.473584 0.2602437E+00 0.9267438E+00 0.3609881E+01 0.7887764E+01 0.4415316E-02 0.4590380E+00 -0.6863900E+00 -0.2273520E+00
131 1.132196 -3.943511 -1.458225 0.3292070E+00 -0.1801693E+01 0.6392046E+01 -0.6003172E+01 0.4124603E-02 0.1503792E+00 -0.7511818E+00 -0.6008026E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.016101 1.328206 2.155671 0.2769915E-01 0.1073371E+00 0.1611652E-01 0.1627948E+01 -0.4741276E+01 0.2517033E-01 -0.2350637E-01 0.1663958E-02
51 -2.173020 1.076528 1.352468 0.3028429E-01 0.1203863E+00 0.1870278E-01 0.1684218E+01 -0.2958513E+01 0.2851259E-01 -0.2692860E-01 0.1583992E-02
53 0.522134 0.444851 1.720882 0.6390909E-02 0.2464723E-01 0.4480070E-03 0.6153415E+00 -0.1364356E+01 0.4739807E-02 -0.3317807E-02 0.1422000E-02
58 -1.885454 -0.612639 0.444933 0.7009334E-02 0.2801443E-01 0.7704287E-03 0.6314795E+00 -0.1798360E+01 0.5406177E-02 -0.3808747E-02 0.1597430E-02
59 -0.052768 0.053319 2.830854 0.4319399E-02 0.1759618E-01 0.3081631E-03 0.4486423E+00 -0.1880441E+01 0.3261630E-02 -0.2124214E-02 0.1137416E-02
62 0.498467 1.703562 0.509330 0.6720415E-02 0.2616531E-01 0.4963179E-03 0.6303002E+00 -0.1347841E+01 0.5048051E-02 -0.3554775E-02 0.1493276E-02
63 -0.601069 -0.574646 1.541654 0.1003451E-01 0.4055472E-01 0.1281583E-02 0.7932289E+00 -0.1415339E+01 0.8099502E-02 -0.6060325E-02 0.2039178E-02
65 0.036445 2.746993 -0.043368 0.4086220E-02 0.1670146E-01 0.2586466E-03 0.4309184E+00 -0.1608894E+01 0.3083450E-02 -0.1991535E-02 0.1091915E-02
66 -0.620591 0.474746 -1.909100 0.6603776E-02 0.2625087E-01 0.6193385E-03 0.6101781E+00 -0.1602743E+01 0.5042550E-02 -0.3522382E-02 0.1520168E-02
67 0.344027 -1.937521 -0.687492 0.6475134E-02 0.2557634E-01 0.6650857E-03 0.6060699E+00 -0.1906792E+01 0.4908600E-02 -0.3423116E-02 0.1485485E-02
68 -0.590222 1.468859 -0.602151 0.1067271E-01 0.4230619E-01 0.1463729E-02 0.8426883E+00 -0.1465388E+01 0.8536488E-02 -0.6496427E-02 0.2040060E-02
69 2.065327 -0.870483 1.472944 0.2392602E-01 0.9060834E-01 0.9831073E-02 0.1510877E+01 -0.2464451E+01 0.2080548E-01 -0.1895887E-01 0.1846608E-02
70 2.168510 1.493112 -0.983356 0.2277971E-01 0.7842128E-01 0.6816630E-02 0.1608519E+01 -0.2046277E+01 0.1832613E-01 -0.1704695E-01 0.1279186E-02
71 1.709942 0.447858 0.551976 0.6068594E-02 0.2336279E-01 0.4012926E-03 0.5955278E+00 -0.1360992E+01 0.4473514E-02 -0.3106331E-02 0.1367183E-02
76 -0.991217 2.171330 1.515527 0.2245458E-01 0.7746198E-01 0.6692807E-02 0.1589886E+01 -0.2070236E+01 0.1804182E-01 -0.1671814E-01 0.1323676E-02
82 1.572413 -0.954200 2.149600 0.1902483E-01 0.6552723E-01 0.4182016E-02 0.1425802E+01 -0.1741342E+01 0.1481408E-01 -0.1324634E-01 0.1567733E-02
88 1.806422 1.795232 1.810419 0.1199179E-01 0.6036038E-01 0.2445245E-02 0.7172452E+00 -0.1254001E+01 0.1186395E-01 -0.8637798E-02 0.3226149E-02
90 1.458837 -0.618598 -0.562387 0.1086875E-01 0.4380350E-01 0.1524982E-02 0.8389513E+00 -0.1435728E+01 0.8831791E-02 -0.6712708E-02 0.2119083E-02
95 1.296826 2.123828 -1.045200 0.2783537E-01 0.1094925E+00 0.1736916E-01 0.1609004E+01 -0.7164479E+01 0.2558932E-01 -0.2380553E-01 0.1783797E-02
98 1.050190 1.314232 -2.163083 0.3063310E-01 0.1215241E+00 0.1878808E-01 0.1700600E+01 -0.2797578E+01 0.2886502E-01 -0.2734901E-01 0.1516013E-02
99 2.771699 -0.048369 0.068684 0.4035307E-02 0.1660366E-01 0.2591558E-03 0.4244928E+00 -0.1667792E+01 0.3060949E-02 -0.1970983E-02 0.1089966E-02
111 1.181986 -2.193390 1.262179 0.3348507E-01 0.1398746E+00 0.2830553E-01 0.1713798E+01 -0.7624938E+01 0.3330063E-01 -0.3163261E-01 0.1668014E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 0.026352 0.030221 2.379740 0.4071359E-02 0.1645955E-01 0.1394448E-03 0.4346046E+00 -0.3344767E+00 0.3041316E-02 -0.1967745E-02 0.1073571E-02
72 1.092603 1.021831 1.086205 0.3645786E-02 0.1418380E-01 0.7321216E-04 0.4195712E+00 -0.1578870E+00 0.2611930E-02 -0.1677910E-02 0.9340205E-03
80 0.044000 2.426652 -0.003316 0.3998997E-02 0.1630144E-01 0.1542095E-03 0.4258981E+00 -0.4568326E+00 0.3006187E-02 -0.1937016E-02 0.1069172E-02
89 2.386314 -0.020981 0.102798 0.3884940E-02 0.1592155E-01 0.1354763E-03 0.4155293E+00 -0.3840689E+00 0.2929254E-02 -0.1878119E-02 0.1051135E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 91 1 13 2.340489 2.342351 29
2 78 1 24 1.895643 1.895895 29
3 126 1 33 1.805194 1.805523 24
4 123 1 39 1.893529 1.894123 24
5 122 1 41 1.717349 1.717374 21
6 112 2 5 1.709591 1.709627 22
7 55 3 15 2.369044 2.370600 29
8 73 3 23 1.892162 1.893271 26
9 79 3 25 1.952943 1.953252 26
10 129 3 26 1.696164 1.696204 22
11 124 3 34 2.016292 2.017363 24
12 125 3 40 2.048158 2.049052 25
13 74 4 16 2.546427 2.547702 32
14 130 4 21 1.713783 1.713791 22
15 87 4 22 1.847871 1.848331 25
16 92 4 27 1.983381 1.983644 26
17 75 4 35 1.881153 1.881721 27
18 56 4 38 2.070237 2.071270 26
19 103 5 13 2.300534 2.302001 27
20 104 5 18 1.950344 1.950589 25
21 101 5 28 1.881039 1.882327 25
22 116 5 29 2.055423 2.056163 25
23 102 5 39 1.980667 1.981576 25
24 128 6 8 1.713461 1.713469 22
25 85 6 15 2.546048 2.547271 32
26 127 6 20 1.995150 1.995465 25
27 96 6 27 1.858550 1.858962 23
28 105 6 31 2.065483 2.066516 25
29 107 6 40 1.866428 1.866996 23
30 50 7 9 1.717422 1.717445 23
31 45 7 16 2.357584 2.359458 30
32 60 7 25 1.901580 1.901812 29
33 48 7 32 1.870492 1.871046 26
34 54 7 38 1.815592 1.815953 25
35 57 10 16 2.358047 2.359568 29
36 119 10 17 1.896943 1.897944 24
37 120 10 24 1.957712 1.958041 24
38 46 10 32 2.025771 2.026814 26
39 52 10 35 2.020041 2.020963 28
40 118 10 37 1.697364 1.697392 22
41 94 11 13 2.663501 2.665288 29
42 114 11 19 1.702440 1.702449 20
43 93 11 20 1.855439 1.855985 27
44 100 11 22 2.004976 2.005498 25
45 115 11 29 1.860613 1.861372 24
46 106 11 33 2.101885 2.103198 25
47 97 12 15 2.336356 2.338183 28
48 108 12 18 1.898580 1.898790 25
49 113 12 30 1.717263 1.717288 21
50 109 12 31 1.817472 1.817843 24
51 110 12 34 1.875294 1.875859 24
52 84 13 36 1.761832 1.761886 25
53 49 14 17 3.017467 3.034341 33
54 61 14 23 2.998599 3.009820 33
55 77 14 28 3.100007 3.121632 35
56 81 14 36 1.632556 1.632562 22
57 86 15 36 1.760551 1.760629 25
58 83 16 36 1.756541 1.756619 25
59 117 17 43 0.983738 0.984022 20
60 121 23 42 0.983746 0.984025 20
61 131 28 44 0.981057 0.981306 20

Timing

Factor
Cpu 160774.38
System 597.10
Elapsed 162258.09


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