GENERAL INFO

Title: /PMoW P01Mo00W09O31-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115188
Program: ADF 2019
Author: Buils, Jordi
Formula: HO31PW9
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 0.34
System 0.02
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.01
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -319.7494 eV
Kinetic Energy 312.6203 eV
Coulomb (Steric+OrbInt) Energy -40.9653 eV
XC Energy -302.4661 eV
Solvation -6.0392 eV
Total Bonding Energy -356.5996 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050887
Orthogonalized Fragments: 0.00042485209257
SCF: 0.00033263240142

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
-13.82159123 -6.75397018 0.61230477 15.39569467

Quadrupole moment

XX YY ZZ XY XZ YZ
18.05943145 20.96642134 -10.92639620 -13.11523296 6.48879863 -4.94419849

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.191103 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.909 40.813 194.241 283.964
Internal Energy (kcal.mol-1): 0.889 0.889 103.963 105.741
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.788 176.750
G (kJ.mol-1 // kcal.mol-1) -34316 // -8201.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.396655 -2.348728 2.882640
W -0.092474 2.127076 -2.621356
W 0.018618 2.387045 2.743143
W 2.156718 -2.623717 -0.083570
W 2.395440 2.806567 -0.049232
W -2.372349 2.803307 0.360510
W -2.532519 0.014071 2.344921
W 2.829087 -0.042420 2.371241
W 2.863565 0.360709 -2.343784
O 3.474701 -3.746088 -0.195442
O 3.523022 4.082353 0.227606
O -3.555242 3.999289 -0.005658
O 0.955341 -0.879789 0.903540
O -0.904870 -0.901450 -0.906460
O 0.908551 0.947343 -0.869147
O -0.848345 0.902564 0.954077
O -3.177082 -1.137659 0.971424
O 2.701835 -1.206046 -1.355548
O 4.099443 0.248945 3.503717
O 3.062512 1.324268 1.143698
O 0.246643 3.505158 4.031644
O 1.284662 1.108734 3.084133
O -1.158023 0.952582 -3.323037
O -1.175158 -1.318097 2.779411
O -1.366677 2.664478 -1.196157
O -0.200476 3.459869 -3.726127
O 1.131269 3.105828 1.326891
O 0.964726 -3.313297 -1.138217
O 3.396484 -1.469719 1.412858
O 4.089447 0.006107 -3.500317
O 3.574394 1.707487 -1.349164
O -3.347216 1.513367 1.301837
O 1.741497 -1.363816 3.582313
O 1.556035 1.202873 -3.349938
O -1.506828 1.384437 3.336213
O -3.724581 -0.236924 3.547125
O -1.396328 3.537618 1.695003
O 1.227022 -3.352079 1.572379
O 1.414607 3.373642 -1.459314
O 0.047599 -3.505178 4.107963
P -0.039027 -0.054320 -0.049069
H -4.004180 -1.627091 1.163846

Total CPs

Type CP Number
3,-3 42
3,-1 59
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.396655 -2.348728 2.882640 0.4361416E+07
2 -0.092474 2.127076 -2.621356 0.4361414E+07
3 0.018618 2.387045 2.743143 0.4361414E+07
4 2.156718 -2.623717 -0.083570 0.4361414E+07
5 2.395440 2.806567 -0.049232 0.4361414E+07
6 -2.372349 2.803307 0.360510 0.4361415E+07
7 -2.532519 0.014071 2.344921 0.4361414E+07
8 2.829087 -0.042420 2.371241 0.4361414E+07
9 2.863565 0.360709 -2.343784 0.4361415E+07
10 3.474701 -3.746088 -0.195442 0.3193673E+03
11 3.523022 4.082353 0.227606 0.3194018E+03
12 -3.555242 3.999289 -0.005658 0.3194203E+03
13 0.955341 -0.879789 0.903540 0.3187978E+03
14 -0.904870 -0.901450 -0.906460 0.3190705E+03
15 0.908551 0.947343 -0.869147 0.3188002E+03
16 -0.848345 0.902564 0.954077 0.3187765E+03
17 -3.177082 -1.137659 0.971424 0.3187636E+03
18 2.701835 -1.206046 -1.355548 0.3187783E+03
19 4.099443 0.248945 3.503717 0.3193921E+03
20 3.062512 1.324268 1.143698 0.3188834E+03
21 0.246643 3.505158 4.031644 0.3194259E+03
22 1.284662 1.108734 3.084133 0.3189419E+03
23 -1.158023 0.952582 -3.323037 0.3193931E+03
24 -1.175158 -1.318097 2.779411 0.3187915E+03
25 -1.366677 2.664478 -1.196157 0.3187842E+03
26 -0.200476 3.459869 -3.726127 0.3193681E+03
27 1.131269 3.105828 1.326891 0.3188524E+03
28 0.964726 -3.313297 -1.138217 0.3193928E+03
29 3.396484 -1.469719 1.412858 0.3191030E+03
30 4.089447 0.006107 -3.500317 0.3194149E+03
31 3.574394 1.707487 -1.349164 0.3190354E+03
32 -3.347216 1.513367 1.301837 0.3189785E+03
33 1.741497 -1.363816 3.582313 0.3190676E+03
34 1.556035 1.202873 -3.349938 0.3189649E+03
35 -1.506828 1.384437 3.336213 0.3189833E+03
36 -3.724581 -0.236924 3.547125 0.3194834E+03
37 -1.396328 3.537618 1.695003 0.3190762E+03
38 1.227022 -3.352079 1.572379 0.3189724E+03
39 1.414607 3.373642 -1.459314 0.3191178E+03
40 0.047599 -3.505178 4.107963 0.3194256E+03
41 -0.039027 -0.054320 -0.049069 0.2439642E+04
42 -4.004180 -1.627091 1.163846 0.4540215E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -2.879140 2.104429 0.865211 0.1704814E+00 0.6668694E+00 0.1584203E+01 0.5416276E+01 0.4794602E-01 0.2616428E+00 -0.3565682E+00 -0.9492542E-01
46 -0.759814 2.404548 -1.858728 0.1217734E+00 0.5216370E+00 0.8435367E+00 0.3952140E+01 0.2522905E-01 0.1728388E+00 -0.2152683E+00 -0.4242952E-01
48 -0.728546 2.969309 2.174542 0.9394371E-01 0.3794619E+00 0.4390032E+00 0.3525530E+01 0.2246946E-01 0.1189855E+00 -0.1431055E+00 -0.2412003E-01
53 -0.668270 1.490871 -3.000849 0.2458051E+00 0.9337302E+00 0.3359651E+01 0.7118306E+01 0.2136698E-01 0.4325624E+00 -0.6316923E+00 -0.1991299E+00
54 0.402499 1.507317 -1.705881 0.5586146E-01 0.2097841E+00 0.1223153E+00 0.2681396E+01 0.2062123E-01 0.5840212E-01 -0.6435821E-01 -0.5956086E-02
55 -0.411586 1.615256 1.811860 0.3966518E-01 0.1492540E+00 0.5311302E-01 0.2129951E+01 0.7666790E-01 0.3812166E-01 -0.3892981E-01 -0.8081532E-03
56 0.843176 -2.871918 2.170929 0.1812333E+00 0.7017499E+00 0.1791488E+01 0.5699376E+01 0.5595292E-01 0.2836057E+00 -0.3917739E+00 -0.1081682E+00
59 0.184137 -2.001357 -0.887277 0.8057279E-02 0.3077163E-01 0.1580780E-02 0.7251759E+00 0.1125942E+01 0.6058390E-02 -0.4423872E-02 0.1634517E-02
61 1.620514 1.843166 -0.459183 0.3623156E-01 0.1372898E+00 0.4252747E-01 0.1991222E+01 0.1584635E+00 0.3427225E-01 -0.3422203E-01 0.5021159E-04
64 2.737591 2.016345 0.580466 0.1147480E+00 0.4880417E+00 0.7235447E+00 0.3825880E+01 0.3495834E-01 0.1591398E+00 -0.1962692E+00 -0.3712940E-01
65 1.862249 3.095040 -0.809527 0.2026878E+00 0.7717761E+00 0.2234261E+01 0.6244549E+01 0.5790816E-01 0.3294374E+00 -0.4659308E+00 -0.1364934E+00
66 2.995965 2.210174 -0.733626 0.1018311E+00 0.4076312E+00 0.5239400E+00 0.3753874E+01 0.2284756E-01 0.1316967E+00 -0.1614856E+00 -0.2978890E-01
68 -2.894817 -0.602725 1.628233 0.1589126E+00 0.6246883E+00 0.1384931E+01 0.5142966E+01 0.1333004E+00 0.2379793E+00 -0.3197866E+00 -0.8180725E-01
70 -3.178532 -0.120413 2.997395 0.2609757E+00 0.9708781E+00 0.3783264E+01 0.7564530E+01 0.2078052E-02 0.4678229E+00 -0.6929262E+00 -0.2251033E+00
71 -2.025906 -0.996893 0.094712 0.8510758E-02 0.3592822E-01 0.2363376E-02 0.6804420E+00 0.1890983E+00 0.7006665E-02 -0.5031275E-02 0.1975390E-02
72 -1.830226 2.720347 -0.469511 0.1694053E+00 0.7275084E+00 0.1685241E+01 0.4912700E+01 0.2853950E-01 0.2701693E+00 -0.3584616E+00 -0.8829224E-01
73 -1.585339 1.812706 0.645033 0.3740730E-01 0.1409933E+00 0.4596198E-01 0.2044915E+01 0.6707231E-01 0.3551219E-01 -0.3577605E-01 -0.2638651E-03
74 -1.842009 3.188397 1.078900 0.2007295E+00 0.7528496E+00 0.2184100E+01 0.6298786E+01 0.5131468E-01 0.3230599E+00 -0.4579073E+00 -0.1348475E+00
76 -0.361024 0.333653 0.355354 0.1818866E+00 0.5363655E+00 0.1530540E+01 0.7501593E+01 0.9403414E-02 0.2570441E+00 -0.3799968E+00 -0.1229527E+00
77 -0.891526 0.181609 -2.006345 0.8159871E-02 0.3102178E-01 0.1609632E-02 0.7346581E+00 0.1124649E+01 0.6119897E-02 -0.4484349E-02 0.1635548E-02
79 0.702179 1.701318 2.908688 0.1843066E+00 0.7707401E+00 0.1985628E+01 0.5336709E+01 0.3095603E-01 0.2998407E+00 -0.4069963E+00 -0.1071556E+00
80 0.784176 1.634673 -2.980277 0.1144625E+00 0.4505981E+00 0.6734338E+00 0.4126634E+01 0.2100023E-01 0.1525769E+00 -0.1925043E+00 -0.3992739E-01
82 0.697873 2.761491 -2.000338 0.6355751E-01 0.2487505E+00 0.1746721E+00 0.2804103E+01 0.1991237E-01 0.7052184E-01 -0.7885604E-01 -0.8334208E-02
83 0.608681 2.756866 1.982996 0.1397677E+00 0.5854478E+00 0.1101538E+01 0.4430673E+01 0.1953161E-01 0.2056550E+00 -0.2649480E+00 -0.5929301E-01
84 1.510947 -2.996568 -0.653256 0.2455011E+00 0.9345949E+00 0.3355227E+01 0.7097066E+01 0.2139263E-01 0.4321359E+00 -0.6306231E+00 -0.1984872E+00
85 1.662407 -2.982048 0.796763 0.1119404E+00 0.4414248E+00 0.6422161E+00 0.4058833E+01 0.2017013E-01 0.1482237E+00 -0.1860912E+00 -0.3786749E-01
86 2.871107 -3.231203 -0.142272 0.2460115E+00 0.9044169E+00 0.3281526E+01 0.7359306E+01 0.2771776E-01 0.4280645E+00 -0.6300248E+00 -0.2019603E+00
87 2.153722 0.813046 -2.868423 0.1788329E+00 0.6945576E+00 0.1745192E+01 0.5631841E+01 0.5508445E-01 0.2787445E+00 -0.3838497E+00 -0.1051051E+00
88 2.008537 0.562966 2.737111 0.1045160E+00 0.4392819E+00 0.5831900E+00 0.3637819E+01 0.4027098E-01 0.1397982E+00 -0.1697758E+00 -0.2997768E-01
89 1.845136 0.641291 -1.582702 0.3641491E-01 0.1375367E+00 0.4303182E-01 0.2004442E+01 0.8849745E-01 0.3440962E-01 -0.3443508E-01 -0.2545330E-04
90 3.527781 0.168409 -2.970729 0.2539081E+00 0.9188108E+00 0.3460963E+01 0.7635686E+01 0.6467965E-02 0.4454581E+00 -0.6612135E+00 -0.2157554E+00
91 -1.804870 -0.689328 2.566501 0.1341877E+00 0.5691279E+00 0.1026441E+01 0.4258508E+01 0.3120209E-01 0.1958395E+00 -0.2493970E+00 -0.5355751E-01
93 -0.795869 1.846827 3.038714 0.1521665E+00 0.5889757E+00 0.1225277E+01 0.5074357E+01 0.2801852E-01 0.2226907E+00 -0.2981374E+00 -0.7544674E-01
94 -0.149080 2.849682 -3.219273 0.2461928E+00 0.9032511E+00 0.3282341E+01 0.7377859E+01 0.2799099E-01 0.4282110E+00 -0.6306092E+00 -0.2023982E+00
95 0.141694 2.993290 3.441548 0.2550436E+00 0.9196054E+00 0.3486958E+01 0.7686034E+01 0.1996472E-02 0.4477725E+00 -0.6656437E+00 -0.2178712E+00
96 1.526111 -1.712354 0.404630 0.5591887E-01 0.2111146E+00 0.1234860E+00 0.2669063E+01 0.2076689E-01 0.5866402E-01 -0.6454939E-01 -0.5885376E-02
98 1.121855 -1.814493 3.247798 0.2012935E+00 0.7548168E+00 0.2196972E+01 0.6311818E+01 0.5528869E-01 0.3243139E+00 -0.4599236E+00 -0.1356097E+00
100 1.857341 -0.461785 1.608052 0.3587692E-01 0.1352620E+00 0.4143776E-01 0.1988212E+01 0.1459798E+00 0.3374905E-01 -0.3368262E-01 0.6643516E-04
101 -3.013543 3.451413 0.161871 0.2544089E+00 0.9217397E+00 0.3479467E+01 0.7636457E+01 0.7141868E-02 0.4469077E+00 -0.6633804E+00 -0.2164728E+00
102 0.661724 -1.591050 1.851316 0.3573078E-01 0.1338990E+00 0.4072601E-01 0.1994833E+01 0.1030126E+00 0.3344593E-01 -0.3341711E-01 0.2882564E-04
103 0.207466 -2.975850 3.546742 0.2549875E+00 0.9217849E+00 0.3491268E+01 0.7665051E+01 0.4548021E-02 0.4480278E+00 -0.6656094E+00 -0.2175816E+00
104 -0.439206 -1.793599 2.820005 0.1591439E+00 0.6845937E+00 0.1482761E+01 0.4704322E+01 0.1931110E-01 0.2482885E+00 -0.3254286E+00 -0.7714007E-01
105 2.787705 -2.005738 0.701931 0.6571468E-01 0.2588410E+00 0.1895111E+00 0.2848946E+01 0.1553593E-01 0.7386615E-01 -0.8302206E-01 -0.9155912E-02
106 -2.940149 0.812417 1.784625 0.1235682E+00 0.4768234E+00 0.7773354E+00 0.4430302E+01 0.1261413E-01 0.1674902E+00 -0.2157746E+00 -0.4828438E-01
107 0.345551 0.348918 -0.375815 0.1826889E+00 0.5375958E+00 0.1540261E+01 0.7539527E+01 0.1371169E-01 0.2584834E+00 -0.3825678E+00 -0.1240844E+00
109 3.006566 3.498076 0.099930 0.2524533E+00 0.9069963E+00 0.3402039E+01 0.7661425E+01 0.1325526E-01 0.4407029E+00 -0.6546567E+00 -0.2139538E+00
110 3.517683 0.114713 2.984890 0.2514009E+00 0.9033176E+00 0.3371068E+01 0.7639251E+01 0.9750247E-02 0.4380808E+00 -0.6503323E+00 -0.2122514E+00
111 -1.654888 0.447112 1.611227 0.5329690E-01 0.2027773E+00 0.1101825E+00 0.2565058E+01 0.2420637E-01 0.5546852E-01 -0.6024272E-01 -0.4774204E-02
112 -1.973505 0.743435 2.851240 0.1309172E+00 0.5283664E+00 0.9129584E+00 0.4402228E+01 0.4196018E-01 0.1849773E+00 -0.2378630E+00 -0.5288568E-01
113 0.361907 -0.383150 0.336976 0.1821400E+00 0.5325690E+00 0.1519924E+01 0.7572619E+01 0.1489712E-01 0.2568008E+00 -0.3804593E+00 -0.1236585E+00
114 1.719818 2.948084 0.687736 0.1564521E+00 0.6566891E+00 0.1409526E+01 0.4766751E+01 0.1835413E-01 0.2398762E+00 -0.3155802E+00 -0.7570396E-01
115 2.238846 -0.737572 2.987684 0.9531510E-01 0.3843598E+00 0.4550142E+00 0.3565700E+01 0.2852540E-01 0.1211646E+00 -0.1462393E+00 -0.2507467E-01
116 2.769069 -0.474513 -1.811016 0.1688829E+00 0.7247010E+00 0.1673988E+01 0.4906407E+01 0.2698297E-01 0.2689368E+00 -0.3566983E+00 -0.8776152E-01
117 2.937429 0.691364 1.713046 0.1742028E+00 0.7277855E+00 0.1762005E+01 0.5144797E+01 0.2230685E-01 0.2773105E+00 -0.3726746E+00 -0.9536408E-01
118 3.118381 -0.812345 1.850827 0.2019885E+00 0.7604979E+00 0.2199487E+01 0.6300759E+01 0.5250001E-01 0.3264044E+00 -0.4626843E+00 -0.1362799E+00
119 -3.819776 -1.516134 1.124554 0.3316742E+00 -0.1769577E+01 0.6328362E+01 -0.6188658E+01 0.3708891E-02 0.1613750E+00 -0.7651442E+00 -0.6037692E+00
121 2.438503 -1.864873 -0.750143 0.1231680E+00 0.5279865E+00 0.8654504E+00 0.3979424E+01 0.2549388E-01 0.1755429E+00 -0.2190891E+00 -0.4354622E-01
122 3.233416 1.086162 -1.804430 0.1953373E+00 0.7379343E+00 0.2069839E+01 0.6140974E+01 0.5485903E-01 0.3118072E+00 -0.4391308E+00 -0.1273236E+00
123 -0.393963 -0.401588 -0.400419 0.2363172E+00 0.1142844E+01 0.4052724E+01 0.5446513E+01 0.1858100E-02 0.4498288E+00 -0.6139466E+00 -0.1641178E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -0.023607 -0.001343 2.798264 0.4234697E-02 0.1737088E-01 0.2841709E-03 0.4397055E+00 -0.1655185E+01 0.3213399E-02 -0.2084079E-02 0.1129320E-02
45 -0.669446 0.393143 -1.853239 0.7942564E-02 0.2936922E-01 0.9851507E-03 0.7418600E+00 -0.2417554E+01 0.5802698E-02 -0.4263090E-02 0.1539608E-02
47 -1.027222 2.174232 1.404107 0.2130498E-01 0.7545569E-01 0.6888093E-02 0.1495282E+01 -0.2478473E+01 0.1727710E-01 -0.1569027E-01 0.1586827E-02
49 -0.602545 1.520578 -0.533582 0.1057718E-01 0.4604601E-01 0.1684144E-02 0.7627305E+00 -0.1432090E+01 0.9137697E-02 -0.6763892E-02 0.2373805E-02
50 0.550866 1.753336 0.572073 0.7600124E-02 0.3112606E-01 0.7130469E-03 0.6504143E+00 -0.1362651E+01 0.6031212E-02 -0.4280908E-02 0.1750304E-02
52 0.589936 0.495738 1.740830 0.7971458E-02 0.3311838E-01 0.8143437E-03 0.6618714E+00 -0.1371143E+01 0.6433069E-02 -0.4586541E-02 0.1846527E-02
57 0.996455 -2.053300 1.387172 0.2785980E-01 0.1104881E+00 0.1732813E-01 0.1596839E+01 -0.5833030E+01 0.2576600E-01 -0.2390998E-01 0.1856023E-02
58 0.392249 -1.852847 -0.669391 0.7850758E-02 0.2937021E-01 0.9853023E-03 0.7275989E+00 -0.2423277E+01 0.5785441E-02 -0.4228329E-02 0.1557112E-02
60 1.799798 1.814202 1.821176 0.1194527E-01 0.5876785E-01 0.2331774E-02 0.7319249E+00 -0.1268650E+01 0.1158688E-01 -0.8481791E-02 0.3105085E-02
62 0.936500 2.132206 -1.386028 0.2656823E-01 0.1022075E+00 0.1311616E-01 0.1594904E+01 -0.2676460E+01 0.2382672E-01 -0.2210156E-01 0.1725161E-02
63 2.184792 1.416653 -1.025155 0.2053740E-01 0.7244489E-01 0.6256880E-02 0.1465034E+01 -0.2411532E+01 0.1649641E-01 -0.1488160E-01 0.1614813E-02
67 1.739559 0.573261 0.527677 0.7693603E-02 0.3181921E-01 0.7548617E-03 0.6493417E+00 -0.1375317E+01 0.6164100E-02 -0.4373396E-02 0.1790704E-02
69 -1.803192 -0.579288 0.501487 0.6959975E-02 0.2991016E-01 0.7736003E-03 0.5845305E+00 -0.1539851E+01 0.5713502E-02 -0.3949464E-02 0.1764038E-02
75 -0.499992 -0.591466 1.591431 0.9877181E-02 0.4264447E-01 0.1431056E-02 0.7347487E+00 -0.1425845E+01 0.8412951E-02 -0.6164786E-02 0.2248165E-02
81 -2.048642 1.328894 1.049889 0.2752616E-01 0.1085103E+00 0.1651872E-01 0.1593620E+01 -0.5153047E+01 0.2529023E-01 -0.2345288E-01 0.1837351E-02
92 -0.959418 1.298166 2.136193 0.2969973E-01 0.1181927E+00 0.1901815E-01 0.1660644E+01 -0.3939293E+01 0.2787696E-01 -0.2620573E-01 0.1671227E-02
97 1.541642 -0.538503 -0.609180 0.1038150E-01 0.4494349E-01 0.1613565E-02 0.7574956E+00 -0.1439453E+01 0.8909102E-02 -0.6582332E-02 0.2326770E-02
99 1.442143 -1.030501 2.184254 0.2000403E-01 0.6961300E-01 0.5670992E-02 0.1459213E+01 -0.2307029E+01 0.1583468E-01 -0.1426610E-01 0.1568575E-02
108 1.375290 0.981956 -2.050180 0.2798761E-01 0.1109391E+00 0.1745098E-01 0.1602525E+01 -0.5678271E+01 0.2589746E-01 -0.2406015E-01 0.1837312E-02
120 2.148745 -1.372164 0.953096 0.2641971E-01 0.1020837E+00 0.1340828E-01 0.1581989E+01 -0.2923004E+01 0.2374292E-01 -0.2196491E-01 0.1778005E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 1.133098 1.121995 1.111154 0.4301345E-02 0.1755794E-01 0.1094856E-03 0.4464918E+00 -0.1671397E+00 0.3252968E-02 -0.2116451E-02 0.1136517E-02
78 0.037908 -0.021884 2.483232 0.4143746E-02 0.1706989E-01 0.1706955E-03 0.4315566E+00 -0.4121645E+00 0.3151924E-02 -0.2036376E-02 0.1115548E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 102 1 13 2.527201 2.528400 29
2 104 1 24 1.882406 1.882571 26
3 98 1 33 1.807815 1.808162 24
4 56 1 39 1.847433 1.847926 25
5 103 1 41 1.720649 1.720663 24
6 86 2 5 1.734737 1.734752 22
7 54 3 15 2.337533 2.338584 28
8 53 3 23 1.734124 1.734131 22
9 46 3 25 1.985846 1.986086 23
10 94 3 26 1.734508 1.734522 21
11 80 3 34 2.025479 2.026370 27
12 82 3 40 2.274987 2.275561 27
13 55 4 16 2.481142 2.482078 29
14 95 4 21 1.721164 1.721171 22
15 79 4 22 1.831180 1.831622 24
16 83 4 27 1.939178 1.939522 26
17 93 4 35 1.919359 1.919947 23
18 48 4 38 2.103446 2.104469 25
19 96 5 13 2.336446 2.337455 27
20 121 5 18 1.981129 1.981358 23
21 84 5 28 1.734545 1.734554 21
22 105 5 29 2.260094 2.260710 27
23 85 5 39 2.033965 2.034857 24
24 109 6 8 1.725025 1.725033 20
25 61 6 15 2.517898 2.518768 30
26 64 6 20 2.016253 2.016554 25
27 114 6 27 1.892459 1.892896 23
28 66 6 31 2.070684 2.071547 25
29 65 6 40 1.808850 1.809321 22
30 101 7 9 1.721537 1.721549 23
31 73 7 16 2.507535 2.508604 29
32 72 7 25 1.858457 1.858619 23
33 43 7 32 1.870938 1.871413 23
34 74 7 38 1.809061 1.809393 23
35 111 10 16 2.358031 2.359426 27
36 68 10 17 1.904845 1.905814 23
37 91 10 24 1.950867 1.951073 23
38 106 10 32 1.999911 2.000832 24
39 112 10 35 1.978031 1.978845 26
40 70 10 37 1.711520 1.711537 21
41 100 11 13 2.523144 2.523978 29
42 110 11 19 1.726615 1.726626 22
43 117 11 20 1.851806 1.852181 22
44 88 11 22 2.053927 2.054193 24
45 118 11 29 1.810420 1.810864 22
46 115 11 33 2.096577 2.097487 25
47 89 12 15 2.518090 2.519187 29
48 116 12 18 1.859432 1.859578 22
49 90 12 30 1.722236 1.722246 23
50 122 12 31 1.818889 1.819294 23
51 87 12 34 1.852356 1.852841 22
52 113 13 36 1.605500 1.605540 21
53 71 14 17 2.957227 2.962915 33
54 77 14 23 3.056365 3.104312 33
55 59 14 28 3.060410 3.106184 33
56 123 14 36 1.484060 1.484061 21
57 107 15 36 1.604294 1.604334 21
58 76 16 36 1.605281 1.605331 21
59 119 17 42 0.980133 0.980382 20

Timing

Factor
Cpu 31293.50
System 385.76
Elapsed 32376.41


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