GENERAL INFO

Title: /SiMoW Si01Mo01W08O31-3H-iso-600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114691
Program: ADF 2019
Author: Buils, Jordi
Formula: H3MoO31SiW8
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: -1
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 0.01
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.04
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -316.7034 eV
Kinetic Energy 314.7069 eV
Coulomb (Steric+OrbInt) Energy -57.0026 eV
XC Energy -296.8789 eV
Solvation -3.0072 eV
Total Bonding Energy -358.8852 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061276
Orthogonalized Fragments: 0.00040339067229
SCF: 0.00030565982227

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
-14.27326899 -14.08868699 -15.20882536 25.16993599

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.65136740 -7.48302420 -10.47490490 23.27120571 6.79978951 -12.61983831

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.712089 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.788 40.663 200.615 290.066
Internal Energy (kcal.mol-1): 0.889 0.889 116.703 118.480
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.057 183.019
G (kJ.mol-1 // kcal.mol-1) -34490.8 // -8243.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.408524 -2.272474 2.776215
W 0.037476 2.409747 -2.441144
W 0.002918 2.430118 2.768895
W 2.432954 2.692377 0.039615
W -2.411248 2.883089 0.398959
W -2.492211 0.104131 2.336110
W 3.001297 -0.083432 2.500149
W 2.707032 0.375963 -2.424929
O 2.825362 -3.052480 0.154553
O 3.543652 3.994012 0.223423
O -3.621393 4.047263 0.031050
O 1.324621 -0.777390 1.128056
O -0.254189 -1.345838 -0.681231
O 1.039121 1.023176 -0.849711
O -0.891595 0.908982 0.937263
O -2.859714 -1.107761 0.906975
O 2.221162 -1.308612 -1.735361
O 3.806597 0.552619 3.904618
O 3.099103 1.421243 1.264265
O 0.264648 3.586305 4.021065
O 1.187931 1.146585 3.118169
O -0.993483 0.830698 -2.783753
O -1.041826 -1.139438 2.915213
O -1.299916 2.899114 -1.112356
O -0.374868 3.464193 -3.727749
O 1.068184 3.120581 1.261428
O 0.787015 -3.938665 -1.672057
O 4.221945 -1.067887 1.757522
O 3.912797 -0.043137 -3.583088
O 3.540349 1.597638 -1.347133
O -3.375562 1.543771 1.295815
O 1.987054 -1.572853 3.444636
O 1.536055 1.414504 -3.399653
O -1.569222 1.480528 3.365657
O -3.742620 -0.284971 3.443799
O -1.477112 3.617894 1.738085
O 0.408379 -3.231054 1.187451
O 1.413147 3.387508 -1.508056
O 0.060294 -3.513580 3.920285
Mo 1.319796 -2.579561 -0.514785
Si 0.214751 -0.000829 0.143555
H -1.592823 0.884299 -3.558244
H -3.595453 -1.739834 1.049728
H 1.354572 -4.737843 -1.767704

Total CPs

Type CP Number
3,-3 44
3,-1 62
3,+1 23
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.408524 -2.272474 2.776215 0.4361415E+07
2 0.037476 2.409747 -2.441144 0.4361414E+07
3 0.002918 2.430118 2.768895 0.4361414E+07
4 2.432954 2.692377 0.039615 0.4361414E+07
5 -2.411248 2.883089 0.398959 0.4361416E+07
6 -2.492211 0.104131 2.336110 0.4361414E+07
7 3.001297 -0.083432 2.500149 0.4361414E+07
8 2.707032 0.375963 -2.424929 0.4361415E+07
9 2.825362 -3.052480 0.154553 0.3196483E+03
10 3.543652 3.994012 0.223423 0.3194401E+03
11 -3.621393 4.047263 0.031050 0.3194362E+03
12 1.324621 -0.777390 1.128056 0.3187535E+03
13 -0.254189 -1.345838 -0.681231 0.3189624E+03
14 1.039121 1.023176 -0.849711 0.3186687E+03
15 -0.891595 0.908982 0.937263 0.3186871E+03
16 -2.859714 -1.107761 0.906975 0.3187646E+03
17 2.221162 -1.308612 -1.735361 0.3189151E+03
18 3.806597 0.552619 3.904618 0.3193498E+03
19 3.099103 1.421243 1.264265 0.3188458E+03
20 0.264648 3.586305 4.021065 0.3194113E+03
21 1.187931 1.146585 3.118169 0.3191132E+03
22 -0.993483 0.830698 -2.783753 0.3187618E+03
23 -1.041826 -1.139438 2.915213 0.3188242E+03
24 -1.299916 2.899114 -1.112356 0.3188048E+03
25 -0.374868 3.464193 -3.727749 0.3194716E+03
26 1.068184 3.120581 1.261428 0.3188748E+03
27 0.787015 -3.938665 -1.672057 0.3188722E+03
28 4.221945 -1.067887 1.757522 0.3193836E+03
29 3.912797 -0.043137 -3.583088 0.3194247E+03
30 3.540349 1.597638 -1.347133 0.3190564E+03
31 -3.375562 1.543771 1.295815 0.3189816E+03
32 1.987054 -1.572853 3.444636 0.3189868E+03
33 1.536055 1.414504 -3.399653 0.3190306E+03
34 -1.569222 1.480528 3.365657 0.3189964E+03
35 -3.742620 -0.284971 3.443799 0.3194754E+03
36 -1.477112 3.617894 1.738085 0.3191383E+03
37 0.408379 -3.231054 1.187451 0.3190552E+03
38 1.413147 3.387508 -1.508056 0.3190112E+03
39 0.060294 -3.513580 3.920285 0.3194308E+03
40 1.319796 -2.579561 -0.514785 0.1240644E+06
41 0.214751 -0.000829 0.143555 0.1943371E+04
42 -1.592823 0.884299 -3.558244 0.4546436E+00
43 -3.595453 -1.739834 1.049728 0.4545596E+00
44 1.354572 -4.737843 -1.767704 0.4461271E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.649905 0.500600 1.603576 0.6491265E-01 0.2560785E+00 0.1824092E+00 0.2821341E+01 0.1699505E-01 0.7278329E-01 -0.8154695E-01 -0.8763656E-02
48 -2.910884 2.157760 0.879208 0.1674980E+00 0.6550826E+00 0.1523782E+01 0.5353855E+01 0.4566655E-01 0.2553145E+00 -0.3468584E+00 -0.9154385E-01
50 0.773233 2.912019 -1.930564 0.1496663E+00 0.5838668E+00 0.1188249E+01 0.4979350E+01 0.4890499E-01 0.2184477E+00 -0.2909287E+00 -0.7248099E-01
55 -0.523883 -0.079913 -1.638286 0.6527089E-02 0.2701619E-01 0.1049413E-02 0.5814624E+00 0.5916065E+01 0.5157236E-02 -0.3560424E-02 0.1596812E-02
58 0.141434 -0.034436 2.930504 0.6412587E-02 0.2506374E-01 0.9069795E-03 0.6085405E+00 0.1838564E+01 0.4812802E-02 -0.3359670E-02 0.1453132E-02
59 -0.245553 0.373726 0.473150 0.1432985E+00 0.7823149E+00 0.1809688E+01 0.3456483E+01 0.2778701E-01 0.2430549E+00 -0.2905311E+00 -0.4747618E-01
65 0.671564 -0.310839 0.556564 0.1325580E+00 0.6747259E+00 0.1398156E+01 0.3519618E+01 0.1516419E-01 0.2114034E+00 -0.2541253E+00 -0.4272190E-01
69 0.555912 0.421111 -0.268267 0.1398527E+00 0.7576347E+00 0.1726491E+01 0.3427189E+01 0.1091163E-01 0.2344623E+00 -0.2795160E+00 -0.4505367E-01
70 2.126504 -2.824534 -0.149002 0.2418614E+00 0.9022057E+00 0.3212737E+01 0.7171092E+01 0.1860739E-01 0.4199426E+00 -0.6143338E+00 -0.1943912E+00
73 -3.067560 3.514409 0.199482 0.2561140E+00 0.9238899E+00 0.3520571E+01 0.7703980E+01 0.3685624E-02 0.4505495E+00 -0.6701266E+00 -0.2195770E+00
74 -1.814272 2.880712 -0.406549 0.1619207E+00 0.6967164E+00 0.1543082E+01 0.4757672E+01 0.2087997E-01 0.2542339E+00 -0.3342887E+00 -0.8005481E-01
76 -0.777701 3.030442 2.209023 0.8157110E-01 0.3335093E+00 0.3226526E+00 0.3170047E+01 0.3423947E-01 0.9963657E-01 -0.1158958E+00 -0.1625924E-01
78 0.537550 1.682023 -1.609019 0.5587938E-01 0.2183114E+00 0.1257939E+00 0.2578039E+01 0.9200785E-02 0.5983586E-01 -0.6509388E-01 -0.5258016E-02
80 1.785283 -1.895610 -1.145629 0.1185211E+00 0.4901962E+00 0.7458650E+00 0.4020092E+01 0.3725969E-01 0.1638091E+00 -0.2050692E+00 -0.4126006E-01
82 2.776550 2.004622 0.691012 0.1586606E+00 0.6851704E+00 0.1481514E+01 0.4676596E+01 0.8538045E-02 0.2477061E+00 -0.3241196E+00 -0.7641350E-01
83 2.991719 2.103743 -0.695750 0.9946635E-01 0.3901889E+00 0.4852033E+00 0.3771076E+01 0.9394817E-02 0.1263411E+00 -0.1551351E+00 -0.2879392E-01
84 3.661586 -0.615800 2.098147 0.2451485E+00 0.9219996E+00 0.3309831E+01 0.7176805E+01 0.2082270E-01 0.4293754E+00 -0.6282509E+00 -0.1988755E+00
85 3.359715 0.148972 -3.051908 0.2527603E+00 0.9377853E+00 0.3489341E+01 0.7424911E+01 0.5237090E-02 0.4464214E+00 -0.6583965E+00 -0.2119751E+00
86 -1.524782 -1.165534 0.194201 0.7037532E-02 0.2911279E-01 0.1447983E-02 0.6117350E+00 0.5831474E+00 0.5594186E-02 -0.3910175E-02 0.1684011E-02
87 0.418441 -2.775408 1.919928 0.1777004E+00 0.6810072E+00 0.1700218E+01 0.5683407E+01 0.7749440E-01 0.2747696E+00 -0.3792874E+00 -0.1045178E+00
88 0.220999 -2.945072 3.395643 0.2528233E+00 0.9372659E+00 0.3493674E+01 0.7432112E+01 0.2094032E-02 0.4464554E+00 -0.6585942E+00 -0.2121389E+00
89 1.232316 -4.560551 -1.744096 0.3266259E+00 -0.1785089E+01 0.6344450E+01 -0.5980042E+01 0.4814418E-02 0.1472730E+00 -0.7408182E+00 -0.5935452E+00
90 2.123663 -0.425893 1.780783 0.6332890E-01 0.2505472E+00 0.1750543E+00 0.2767324E+01 0.1606731E-01 0.7064727E-01 -0.7865773E-01 -0.8010458E-02
91 1.839926 0.692478 -1.603316 0.5010597E-01 0.1960923E+00 0.9603432E-01 0.2393142E+01 0.1156322E-01 0.5223523E-01 -0.5544740E-01 -0.3212169E-02
92 2.045565 0.559093 2.814342 0.6016170E-01 0.2521532E+00 0.1685937E+00 0.2524346E+01 0.2075508E-01 0.6854727E-01 -0.7405625E-01 -0.5508982E-02
93 -0.368103 -1.663795 2.840189 0.1755968E+00 0.7362121E+00 0.1788452E+01 0.5153922E+01 0.1943661E-01 0.2808012E+00 -0.3775493E+00 -0.9674815E-01
96 0.644141 1.738089 2.945659 0.2121750E+00 0.8623517E+00 0.2601010E+01 0.6031414E+01 0.1683880E-01 0.3604420E+00 -0.5052960E+00 -0.1448540E+00
97 -0.447718 1.645573 1.821628 0.3565950E-01 0.1276143E+00 0.3805140E-01 0.2086119E+01 0.7636166E-01 0.3236149E-01 -0.3281941E-01 -0.4579198E-03
98 0.833818 1.874925 -2.923211 0.1121682E+00 0.4349255E+00 0.6294514E+00 0.4133465E+01 0.3154271E-02 0.1473938E+00 -0.1860562E+00 -0.3866243E-01
100 0.859706 -1.494550 1.917084 0.4852853E-01 0.1825404E+00 0.8431199E-01 0.2437340E+01 0.5275985E-01 0.4896144E-01 -0.5228778E-01 -0.3326343E-02
101 3.464773 -2.033903 0.955589 0.8845263E-02 0.3704246E-01 0.2674585E-02 0.7037709E+00 0.1368046E+00 0.7259968E-02 -0.5259322E-02 0.2000646E-02
102 3.038158 0.711972 1.839835 0.1348829E+00 0.5669605E+00 0.1032881E+01 0.4311766E+01 0.1262199E-01 0.1963518E+00 -0.2509634E+00 -0.5461166E-01
103 3.434855 0.260588 3.261117 0.2428031E+00 0.9067331E+00 0.3222919E+01 0.7181645E+01 0.2773037E-01 0.4224487E+00 -0.6182140E+00 -0.1957654E+00
104 -3.169397 -0.105500 2.936022 0.2580668E+00 0.9858360E+00 0.3759385E+01 0.7311873E+01 0.4958123E-02 0.4646522E+00 -0.6828453E+00 -0.2181932E+00
105 -1.903758 3.271232 1.121359 0.2111299E+00 0.7811050E+00 0.2408317E+01 0.6604198E+01 0.4870585E-01 0.3451247E+00 -0.4949731E+00 -0.1498484E+00
106 -1.719498 -0.552846 2.631958 0.1191041E+00 0.5066416E+00 0.7948965E+00 0.3921544E+01 0.2805135E-01 0.1672243E+00 -0.2077882E+00 -0.4056392E-01
107 0.567199 2.783293 1.964045 0.1291908E+00 0.5350654E+00 0.9167893E+00 0.4251992E+01 0.2243951E-01 0.1839731E+00 -0.2341799E+00 -0.5020680E-01
108 1.306328 -1.640867 0.304471 0.4445321E-01 0.1586287E+00 0.6170745E-01 0.2423278E+01 0.1936822E+00 0.4245485E-01 -0.4525251E-01 -0.2797668E-02
109 2.447961 -0.864416 2.980903 0.1124005E+00 0.4402216E+00 0.6445855E+00 0.4097844E+01 0.2428248E-01 0.1485353E+00 -0.1870151E+00 -0.3847984E-01
110 2.437794 -0.517342 -2.048203 0.1601477E+00 0.6693966E+00 0.1456571E+01 0.4861806E+01 0.5176037E-01 0.2471693E+00 -0.3269894E+00 -0.7982013E-01
111 -1.627558 1.858043 0.664503 0.3424355E-01 0.1263021E+00 0.3589134E-01 0.1970156E+01 0.1022683E+00 0.3141846E-01 -0.3126140E-01 0.1570564E-03
112 -1.457596 0.876325 -3.385720 0.3311895E+00 -0.1753633E+01 0.6283751E+01 -0.6229721E+01 0.2422426E-02 0.1629214E+00 -0.7642512E+00 -0.6013298E+00
113 0.016697 -0.554907 -0.197995 0.1430484E+00 0.7543902E+00 0.1718973E+01 0.3574007E+01 0.2717725E-01 0.2380732E+00 -0.2875489E+00 -0.4947566E-01
114 1.062102 -3.313411 -1.116789 0.1637465E+00 0.6329749E+00 0.1439260E+01 0.5335561E+01 0.1175604E+00 0.2462156E+00 -0.3341876E+00 -0.8797193E-01
115 0.843862 -2.893573 0.387378 0.1068319E+00 0.3995076E+00 0.5430813E+00 0.4148806E+01 0.7489719E-02 0.1356463E+00 -0.1714156E+00 -0.3576935E-01
116 1.255698 -1.888814 3.119445 0.1808432E+00 0.6771284E+00 0.1732281E+01 0.5885445E+01 0.6369790E-01 0.2789048E+00 -0.3885275E+00 -0.1096227E+00
117 3.034999 3.397483 0.137370 0.2550062E+00 0.9398660E+00 0.3543634E+01 0.7518512E+01 0.3974474E-02 0.4510774E+00 -0.6671883E+00 -0.2161109E+00
118 1.884526 3.040440 -0.781949 0.1312170E+00 0.5122010E+00 0.8908448E+00 0.4558508E+01 0.3095678E-01 0.1826532E+00 -0.2372561E+00 -0.5460293E-01
119 1.705609 1.820672 -0.402663 0.5450704E-01 0.2099152E+00 0.1157609E+00 0.2572312E+01 0.2006578E-01 0.5748450E-01 -0.6249021E-01 -0.5005710E-02
120 1.703349 2.903091 0.697457 0.1622021E+00 0.6741413E+00 0.1500124E+01 0.4931243E+01 0.1873134E-01 0.2508716E+00 -0.3332080E+00 -0.8233633E-01
121 3.142901 1.032736 -1.839758 0.1909201E+00 0.7157377E+00 0.1955699E+01 0.6094604E+01 0.5703154E-01 0.3010453E+00 -0.4231563E+00 -0.1221109E+00
122 0.144733 3.056804 3.447926 0.2530120E+00 0.9092630E+00 0.3417402E+01 0.7670533E+01 0.6698043E-02 0.4421493E+00 -0.6569829E+00 -0.2148336E+00
123 -2.704407 -0.549749 1.589927 0.1571133E+00 0.6163143E+00 0.1348103E+01 0.5114846E+01 0.1408114E+00 0.2340671E+00 -0.3140556E+00 -0.7998850E-01
124 0.505797 -1.908924 -0.582871 0.1189494E+00 0.4552955E+00 0.6736695E+00 0.4354353E+01 0.3369925E-01 0.1584875E+00 -0.2031511E+00 -0.4466359E-01
125 -1.984615 0.836893 2.866413 0.1399655E+00 0.5652425E+00 0.1057614E+01 0.4599882E+01 0.5134998E-01 0.2025425E+00 -0.2637743E+00 -0.6123183E-01
127 -0.835323 1.919302 3.068039 0.1478535E+00 0.5660083E+00 0.1144195E+01 0.5033187E+01 0.2032958E-01 0.2130358E+00 -0.2845695E+00 -0.7153370E-01
128 -0.518127 1.580534 -2.641694 0.1552279E+00 0.5946101E+00 0.1285486E+01 0.5195940E+01 0.1246269E+00 0.2278333E+00 -0.3070140E+00 -0.7918074E-01
129 -0.669259 2.659979 -1.728585 0.1351369E+00 0.5759593E+00 0.1050109E+01 0.4257729E+01 0.3407742E-01 0.1981715E+00 -0.2523531E+00 -0.5418166E-01
130 2.071076 0.933856 -2.935293 0.1839179E+00 0.6959513E+00 0.1818677E+01 0.5889443E+01 0.5707218E-01 0.2867738E+00 -0.3995598E+00 -0.1127860E+00
131 -2.938078 0.873047 1.778549 0.1286925E+00 0.4965029E+00 0.8514831E+00 0.4552818E+01 0.1769160E-01 0.1769375E+00 -0.2297492E+00 -0.5281173E-01
132 -3.431811 -1.597286 1.021550 0.3317039E+00 -0.1768201E+01 0.6338146E+01 -0.6194397E+01 0.3668317E-02 0.1616723E+00 -0.7653949E+00 -0.6037226E+00
133 -0.184542 2.980905 -3.138846 0.2592901E+00 0.9697323E+00 0.3734350E+01 0.7492115E+01 0.5953309E-02 0.4643448E+00 -0.6862565E+00 -0.2219117E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.942582 2.057423 1.980311 0.1266246E-01 0.5246944E-01 0.1675808E-02 0.9034492E+00 -0.1153957E+01 0.1072005E-01 -0.8322743E-02 0.2397309E-02
49 -1.073334 2.215868 1.437949 0.1920881E-01 0.6363157E-01 0.4593854E-02 0.1492020E+01 -0.2154210E+01 0.1456108E-01 -0.1321426E-01 0.1346815E-02
52 0.044826 2.890016 -0.068783 0.4774122E-02 0.1966715E-01 0.3999575E-03 0.4742721E+00 -0.2081037E+01 0.3666508E-02 -0.2416228E-02 0.1250280E-02
53 1.839149 0.704241 0.598822 0.9440063E-02 0.3785298E-01 0.1084327E-02 0.7676052E+00 -0.1391040E+01 0.7519502E-02 -0.5575760E-02 0.1943742E-02
54 -0.485026 -0.024534 -1.608054 0.6524928E-02 0.2714032E-01 0.9636373E-03 0.5784836E+00 -0.7275539E+01 0.5177563E-02 -0.3570046E-02 0.1607517E-02
56 -1.427456 -0.828167 0.390035 0.6664094E-02 0.2821441E-01 0.8251761E-03 0.5763824E+00 -0.1968365E+01 0.5379997E-02 -0.3706391E-02 0.1673605E-02
57 -0.307809 -0.527657 1.672786 0.1004532E-01 0.3780472E-01 0.1213213E-02 0.8524592E+00 -0.1523497E+01 0.7643577E-02 -0.5835975E-02 0.1807602E-02
60 1.241240 -0.537825 -0.951169 0.1395039E-01 0.5677954E-01 0.2599976E-02 0.9811421E+00 -0.1447174E+01 0.1178446E-01 -0.9374028E-02 0.2410429E-02
62 -0.165523 0.226665 2.898999 0.6207640E-02 0.2608049E-01 0.6883316E-03 0.5539983E+00 -0.1945942E+01 0.4948770E-02 -0.3377419E-02 0.1571351E-02
63 -0.482105 1.672307 -0.474640 0.8501358E-02 0.3512565E-01 0.9247911E-03 0.6947087E+00 -0.1381063E+01 0.6871028E-02 -0.4960645E-02 0.1910383E-02
64 0.585924 0.592227 1.764510 0.9507459E-02 0.3658121E-01 0.1094510E-02 0.8037651E+00 -0.1476740E+01 0.7321982E-02 -0.5498660E-02 0.1823322E-02
66 0.395973 -0.229564 2.875167 0.6310473E-02 0.2409070E-01 0.6077479E-03 0.6164062E+00 -0.2210022E+01 0.4633851E-02 -0.3245029E-02 0.1388822E-02
67 2.259896 1.431151 -0.992287 0.2837421E-01 0.1070169E+00 0.1502287E-01 0.1699680E+01 -0.3127914E+01 0.2541509E-01 -0.2407595E-01 0.1339139E-02
71 0.543175 1.732409 0.632707 0.8976560E-02 0.3465641E-01 0.9275415E-03 0.7709262E+00 -0.1410441E+01 0.6889299E-02 -0.5114496E-02 0.1774804E-02
72 1.672461 -1.106970 2.281366 0.3120889E-01 0.1272232E+00 0.2311350E-01 0.1675627E+01 -0.5768337E+01 0.3008631E-01 -0.2836682E-01 0.1719491E-02
75 -2.045674 1.477907 0.981581 0.2738393E-01 0.1041125E+00 0.1378026E-01 0.1646657E+01 -0.2921615E+01 0.2449532E-01 -0.2296251E-01 0.1532809E-02
77 0.956707 -2.026111 0.931331 0.2737403E-01 0.1003476E+00 0.1289742E-01 0.1707409E+01 -0.2851152E+01 0.2386353E-01 -0.2264016E-01 0.1223367E-02
79 1.765906 1.834370 1.871385 0.1135744E-01 0.5455579E-01 0.2088063E-02 0.7248360E+00 -0.1315583E+01 0.1074030E-01 -0.7841648E-02 0.2898649E-02
81 2.813015 -1.667418 1.013040 0.6083202E-02 0.2539095E-01 0.4836281E-03 0.5501587E+00 -0.1381774E+01 0.4813868E-02 -0.3280000E-02 0.1533868E-02
94 1.220122 1.281343 -2.103005 0.2851220E-01 0.1075103E+00 0.1541663E-01 0.1705615E+01 -0.3349064E+01 0.2555884E-01 -0.2424012E-01 0.1318726E-02
95 1.313707 2.207812 -1.045101 0.3354640E-01 0.1376433E+00 0.2720262E-01 0.1746900E+01 -0.6209131E+01 0.3295926E-01 -0.3150770E-01 0.1451565E-02
99 0.896827 -1.413060 0.095718 0.3736293E-01 0.1317906E+00 0.1698547E-01 0.2183385E+01 -0.1704240E+01 0.3395466E-01 -0.3496168E-01 -0.1007017E-02
126 -0.957584 1.387845 2.142013 0.2771738E-01 0.1022115E+00 0.1293182E-01 0.1711460E+01 -0.2586022E+01 0.2432405E-01 -0.2309521E-01 0.1228837E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.827361 1.978965 1.886643 0.1260523E-01 0.5136821E-01 0.1239434E-02 0.9158760E+00 -0.7789667E+00 0.1052166E-01 -0.8201260E-02 0.2320396E-02
51 -0.018408 2.422463 0.036715 0.4442812E-02 0.1829679E-01 0.1709065E-03 0.4522043E+00 -0.1958400E+00 0.3394211E-02 -0.2214224E-02 0.1179987E-02
61 0.083056 0.059558 2.339771 0.5464219E-02 0.2227933E-01 0.2302769E-03 0.5243138E+00 -0.3541099E+00 0.4199945E-02 -0.2830057E-02 0.1369888E-02
68 1.203574 1.187288 1.228638 0.5220550E-02 0.2009153E-01 0.1432829E-03 0.5388409E+00 -0.2225003E+00 0.3799677E-02 -0.2576472E-02 0.1223205E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 100 1 13 2.406437 2.407295 28
2 93 1 24 1.845700 1.845890 23
3 116 1 33 1.851490 1.851941 22
4 87 1 39 1.855545 1.855892 22
5 88 1 41 1.723514 1.723520 21
6 70 2 5 1.714174 1.714910 23
7 101 2 29 2.908361 2.913151 31
8 78 3 15 2.336350 2.337042 27
9 128 3 23 1.916678 1.917504 23
10 129 3 25 1.947762 1.947975 23
11 133 3 26 1.713836 1.713847 21
12 98 3 34 2.038378 2.039214 26
13 50 3 40 1.928507 1.929273 27
14 97 4 16 2.543401 2.543706 29
15 122 4 21 1.724297 1.724316 22
16 96 4 22 1.781490 1.781705 25
17 107 4 27 1.970784 1.971080 23
18 127 4 35 1.931183 1.931667 23
19 76 4 38 2.159600 2.160802 27
20 108 5 13 2.438600 2.439678 27
21 124 5 14 2.006790 2.008437 23
22 80 5 18 1.979287 1.979907 23
23 114 5 28 1.862874 1.864149 23
24 115 5 39 2.037825 2.038842 25
25 117 6 8 1.720956 1.720973 21
26 119 6 15 2.349447 2.350050 27
27 82 6 20 1.886612 1.886953 23
28 120 6 27 1.881165 1.881644 26
29 83 6 31 2.085149 2.086088 25
30 118 6 40 1.979520 1.980156 23
31 73 7 9 1.719044 1.719057 21
32 111 7 16 2.548767 2.549206 29
33 74 7 25 1.876003 1.876205 23
34 48 7 32 1.878304 1.878812 24
35 105 7 38 1.790477 1.790705 23
36 45 10 16 2.273001 2.273768 27
37 123 10 17 1.909494 1.910426 23
38 106 10 24 1.996357 1.996571 23
39 131 10 32 1.983705 1.984505 23
40 125 10 35 1.950985 1.951739 23
41 104 10 37 1.715196 1.715202 22
42 90 11 13 2.274964 2.275551 27
43 103 11 19 1.739425 1.739444 21
44 102 11 20 1.949622 1.949985 23
45 92 11 22 2.276661 2.277032 26
46 84 11 29 1.735116 1.735127 23
47 109 11 33 2.034482 2.035295 24
48 91 12 15 2.383721 2.384300 27
49 110 12 18 1.883977 1.884325 26
50 85 12 30 1.723614 1.723625 23
51 121 12 31 1.829905 1.830225 23
52 130 12 34 1.843866 1.844226 22
53 65 13 36 1.674544 1.674805 22
54 86 14 17 3.060693 3.072669 33
55 55 14 23 3.115199 3.162052 35
56 113 14 36 1.645973 1.646015 21
57 69 15 36 1.647650 1.647667 20
58 59 16 36 1.637598 1.637643 23
59 132 17 43 0.980412 0.980652 20
60 58 22 24 3.199830 3.213871 35
61 112 23 42 0.980774 0.981020 22
62 89 28 44 0.984863 0.985128 20

Timing

Factor
Cpu 45135.46
System 2096.58
Elapsed 48468.14


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