GENERAL INFO

Title: /PW P01W11O39-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115468
Program: ADF 2019
Author: Buils, Jordi
Formula: HO39PW11
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 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.54
System 0.03
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -390.8711 eV
Kinetic Energy 404.0124 eV
Coulomb (Steric+OrbInt) Energy -26.6992 eV
XC Energy -403.4103 eV
Solvation -42.7646 eV
Total Bonding Energy -459.7329 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063437
Orthogonalized Fragments: 0.00053882388829
SCF: 0.00037291876819

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
-0.27300324 -0.82263531 2.72542449 2.85992977

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.38035052 5.05168541 -3.14220987 14.06475364 5.99854013 1.31559688

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.969495 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.519 41.720 223.192 314.432
Internal Energy (kcal.mol-1): 0.889 0.889 127.526 129.304
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.367 218.329
G (kJ.mol-1 // kcal.mol-1) -44206.2 // -10565.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.085210 -2.556181 2.566427
W 0.104166 2.506996 -2.514965
W -0.077527 2.556493 2.515858
W 2.421808 -2.627654 -0.008763
W 2.600671 2.523234 -0.125559
W -2.572391 2.483718 0.068431
W -2.571482 -2.516174 -0.104317
W -2.492037 -0.236871 -2.675999
W -2.532830 0.118369 2.589438
W 2.548098 -0.130149 2.541709
W 2.483841 -0.048187 -2.645827
P -0.073266 -0.049960 -0.042202
O 0.833309 -0.961451 0.854670
O -1.023740 -0.906074 -0.908526
O 0.854381 0.832371 -0.944311
O -0.899941 0.893343 0.907896
O -3.012864 -1.139493 1.189145
O 2.990535 -1.188514 -1.161103
O -3.024787 1.153980 -1.097030
O 3.022363 1.197577 1.218984
O 1.342842 -1.175466 -3.337962
O 1.133133 1.148992 3.014430
O -1.167538 1.160695 -3.006869
O -1.181506 -1.154546 3.070697
O -1.156931 3.026540 -1.132579
O -1.204734 -3.006089 1.241510
O 1.164596 3.024686 1.171425
O 1.165111 -3.252530 -1.091781
O 3.326311 -1.479817 1.522738
O -3.418213 -1.554562 -1.522111
O 3.397303 1.517612 -1.440249
O -3.402501 1.503328 1.557893
O 1.444289 -1.465327 3.429431
O 1.526717 1.535441 -3.363407
O -1.494648 1.501451 3.421144
O -1.772958 -1.436485 -3.731001
O -1.514080 -3.592532 -1.293447
O -1.503644 3.365306 1.521524
O 1.490791 -3.394943 1.584486
O 1.476103 3.392730 -1.446193
O -0.215166 -3.744182 3.799702
O 3.865264 -0.159071 -3.718336
O -0.192198 3.732268 -3.712359
O 0.221198 3.759093 3.739068
O 3.732830 -3.771957 -0.184599
O 3.780353 3.762275 0.195660
O -3.776830 3.716052 -0.205792
O -3.834053 -3.661569 0.236188
O -3.851636 0.317909 -3.633456
O -3.746910 -0.187552 3.795676
O 3.739848 0.168765 3.773598
H -0.528223 -3.381111 -1.284678

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,-1 75
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.085210 -2.556181 2.566427 0.4361414E+07
2 0.104166 2.506996 -2.514965 0.4361414E+07
3 -0.077527 2.556493 2.515858 0.4361415E+07
4 2.421808 -2.627654 -0.008763 0.4361415E+07
5 2.600671 2.523234 -0.125559 0.4361415E+07
6 -2.572391 2.483718 0.068431 0.4361414E+07
7 -2.571482 -2.516174 -0.104317 0.4361415E+07
8 -2.492037 -0.236871 -2.675999 0.4361415E+07
9 -2.532830 0.118369 2.589438 0.4361414E+07
10 2.548098 -0.130149 2.541709 0.4361415E+07
11 2.483841 -0.048187 -2.645827 0.4361415E+07
12 -0.073266 -0.049960 -0.042202 0.2439534E+04
13 0.833309 -0.961451 0.854670 0.3187843E+03
14 -1.023740 -0.906074 -0.908526 0.3187806E+03
15 0.854381 0.832371 -0.944311 0.3187898E+03
16 -0.899941 0.893343 0.907896 0.3187723E+03
17 -3.012864 -1.139493 1.189145 0.3188674E+03
18 2.990535 -1.188514 -1.161103 0.3188116E+03
19 -3.024787 1.153980 -1.097030 0.3190001E+03
20 3.022363 1.197577 1.218984 0.3188437E+03
21 1.342842 -1.175466 -3.337962 0.3193407E+03
22 1.133133 1.148992 3.014430 0.3188714E+03
23 -1.167538 1.160695 -3.006869 0.3188259E+03
24 -1.181506 -1.154546 3.070697 0.3188698E+03
25 -1.156931 3.026540 -1.132579 0.3188585E+03
26 -1.204734 -3.006089 1.241510 0.3188685E+03
27 1.164596 3.024686 1.171425 0.3188825E+03
28 1.165111 -3.252530 -1.091781 0.3192094E+03
29 3.326311 -1.479817 1.522738 0.3189971E+03
30 -3.418213 -1.554562 -1.522111 0.3189157E+03
31 3.397303 1.517612 -1.440249 0.3190341E+03
32 -3.402501 1.503328 1.557893 0.3189367E+03
33 1.444289 -1.465327 3.429431 0.3189283E+03
34 1.526717 1.535441 -3.363407 0.3189188E+03
35 -1.494648 1.501451 3.421144 0.3189430E+03
36 -1.772958 -1.436485 -3.731001 0.3192953E+03
37 -1.514080 -3.592532 -1.293447 0.3187234E+03
38 -1.503644 3.365306 1.521524 0.3189503E+03
39 1.490791 -3.394943 1.584486 0.3189320E+03
40 1.476103 3.392730 -1.446193 0.3189257E+03
41 -0.215166 -3.744182 3.799702 0.3193127E+03
42 3.865264 -0.159071 -3.718336 0.3192526E+03
43 -0.192198 3.732268 -3.712359 0.3193152E+03
44 0.221198 3.759093 3.739068 0.3192979E+03
45 3.732830 -3.771957 -0.184599 0.3192664E+03
46 3.780353 3.762275 0.195660 0.3192997E+03
47 -3.776830 3.716052 -0.205792 0.3192844E+03
48 -3.834053 -3.661569 0.236188 0.3193166E+03
49 -3.851636 0.317909 -3.633456 0.3192543E+03
50 -3.746910 -0.187552 3.795676 0.3193124E+03
51 3.739848 0.168765 3.773598 0.3193033E+03
52 -0.528223 -3.381111 -1.284678 0.4261695E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.216046 -0.405482 -3.170868 0.3264299E-02 0.1298733E-01 0.1508958E-03 0.3811331E+00 -0.1586772E+01 0.2370800E-02 -0.1494769E-02 0.8760314E-03
54 -2.910878 -0.232667 -0.212878 0.5468677E-02 0.2264773E-01 0.4804447E-03 0.5164865E+00 -0.1654123E+01 0.4262007E-02 -0.2862081E-02 0.1399925E-02
56 -0.566316 -0.560546 1.698715 0.8326598E-02 0.3458759E-01 0.9227236E-03 0.6815100E+00 -0.1407907E+01 0.6746756E-02 -0.4846615E-02 0.1900141E-02
57 -1.714500 -0.506987 0.575974 0.9489710E-02 0.4007700E-01 0.1295588E-02 0.7313739E+00 -0.1457998E+01 0.7900803E-02 -0.5782356E-02 0.2118447E-02
59 -1.765013 1.732472 -1.737705 0.1174610E-01 0.5743916E-01 0.2244600E-02 0.7281617E+00 -0.1283317E+01 0.1131590E-01 -0.8272013E-02 0.3043888E-02
61 -1.258938 2.103153 1.121578 0.2559245E-01 0.1024207E+00 0.1475665E-01 0.1495358E+01 -0.5389203E+01 0.2345160E-01 -0.2129803E-01 0.2153574E-02
62 -2.016085 2.006573 2.038751 0.1276023E-01 0.6025486E-01 0.2189185E-02 0.7968659E+00 -0.1173827E+01 0.1204310E-01 -0.9022492E-02 0.3020611E-02
64 -0.082412 2.944796 0.103476 0.5384762E-02 0.2203051E-01 0.6112872E-03 0.5174472E+00 -0.9782042E+01 0.4146737E-02 -0.2785845E-02 0.1360892E-02
67 0.088775 2.953722 -0.064953 0.5380868E-02 0.2201409E-01 0.6010307E-03 0.5172092E+00 -0.6160936E+01 0.4143428E-02 -0.2783332E-02 0.1360096E-02
70 -0.640419 -1.694276 0.526797 0.8919132E-02 0.3709088E-01 0.1087294E-02 0.7126622E+00 -0.1435184E+01 0.7283200E-02 -0.5293679E-02 0.1989521E-02
72 1.633441 -0.585978 -0.566812 0.8598673E-02 0.3643598E-01 0.1033826E-02 0.6825510E+00 -0.1418786E+01 0.7108889E-02 -0.5108783E-02 0.2000106E-02
76 0.063572 -0.091836 2.970837 0.5428963E-02 0.2228165E-01 0.6123777E-03 0.5186336E+00 -0.5615918E+01 0.4195108E-02 -0.2819805E-02 0.1375304E-02
77 -0.255102 -0.988638 -2.588143 0.3046602E-02 0.1205715E-01 0.1080866E-03 0.3659273E+00 -0.1324685E+01 0.2193360E-02 -0.1372432E-02 0.8209274E-03
78 0.281472 -1.916486 -0.717742 0.5919685E-02 0.2413365E-01 0.6335334E-03 0.5531222E+00 -0.2222176E+01 0.4578478E-02 -0.3123543E-02 0.1454935E-02
79 0.042254 -3.049149 0.137200 0.5093858E-02 0.2079831E-01 0.4919270E-03 0.4996468E+00 -0.2743375E+01 0.3899377E-02 -0.2599177E-02 0.1300200E-02
81 1.222775 -1.110514 2.101092 0.2292457E-01 0.8784438E-01 0.1040865E-01 0.1451224E+01 -0.3895573E+01 0.1995248E-01 -0.1794385E-01 0.2008621E-02
83 1.982784 -2.017345 2.048634 0.1261285E-01 0.5940217E-01 0.2199990E-02 0.7928048E+00 -0.1206413E+01 0.1186262E-01 -0.8874708E-02 0.2987917E-02
84 0.587954 -1.528269 -1.661470 0.2826116E-02 0.1103883E-01 0.6816904E-04 0.3526469E+00 -0.1079533E+01 0.2002006E-02 -0.1244304E-02 0.7577023E-03
85 1.219077 -2.161735 1.098123 0.2526434E-01 0.1003209E+00 0.1400140E-01 0.1494176E+01 -0.4810547E+01 0.2296586E-01 -0.2085149E-01 0.2114363E-02
88 1.668833 0.520944 0.541873 0.7156917E-02 0.2894687E-01 0.6570072E-03 0.6327344E+00 -0.1425615E+01 0.5587633E-02 -0.3938546E-02 0.1649086E-02
90 1.336137 0.963071 -2.133917 0.2514229E-01 0.9743969E-01 0.1251722E-01 0.1525991E+01 -0.3319618E+01 0.2243545E-01 -0.2051098E-01 0.1924471E-02
91 2.106894 0.971755 -1.374973 0.2135835E-01 0.8076326E-01 0.8159652E-02 0.1402852E+01 -0.2790501E+01 0.1818133E-01 -0.1617185E-01 0.2009483E-02
93 1.753012 1.768971 1.776143 0.1253097E-01 0.6279520E-01 0.2630510E-02 0.7418697E+00 -0.1254441E+01 0.1240694E-01 -0.9115089E-02 0.3291856E-02
94 2.034972 2.006604 -1.994277 0.1233189E-01 0.5765190E-01 0.2094497E-02 0.7867721E+00 -0.1215312E+01 0.1149860E-01 -0.8584234E-02 0.2914371E-02
96 1.298795 2.065016 -1.045609 0.2315875E-01 0.8795180E-01 0.1019118E-01 0.1474213E+01 -0.3395270E+01 0.2006112E-01 -0.1813429E-01 0.1926829E-02
100 -2.187403 -1.118751 -1.318958 0.2819868E-01 0.1163203E+00 0.1872377E-01 0.1547649E+01 -0.4515731E+01 0.2688766E-01 -0.2469526E-01 0.2192401E-02
105 -1.720842 0.534050 -0.501129 0.9698068E-02 0.4091392E-01 0.1371053E-02 0.7428208E+00 -0.1476295E+01 0.8085308E-02 -0.5942136E-02 0.2143172E-02
108 -0.608173 0.493695 -1.690534 0.9147867E-02 0.3907750E-01 0.1217097E-02 0.7055906E+00 -0.1444331E+01 0.7661780E-02 -0.5554185E-02 0.2107595E-02
109 -0.556992 1.658952 -0.546374 0.8773598E-02 0.3636849E-01 0.1030802E-02 0.7071596E+00 -0.1418932E+01 0.7133013E-02 -0.5173902E-02 0.1959111E-02
112 -1.141200 1.223704 2.134166 0.2459571E-01 0.9698868E-01 0.1304135E-01 0.1477943E+01 -0.4720054E+01 0.2213744E-01 -0.2002770E-01 0.2109733E-02
113 0.555715 1.676346 0.485937 0.7803907E-02 0.3219131E-01 0.8062903E-03 0.6572461E+00 -0.1417856E+01 0.6246785E-02 -0.4445743E-02 0.1801042E-02
115 0.535696 0.466710 1.678020 0.8216845E-02 0.3423056E-01 0.9077819E-03 0.6735569E+00 -0.1413431E+01 0.6665770E-02 -0.4773900E-02 0.1891871E-02
116 -1.778789 -1.738089 1.809114 0.1258497E-01 0.6333215E-01 0.2670118E-02 0.7408711E+00 -0.1248000E+01 0.1251040E-01 -0.9187760E-02 0.3322639E-02
119 1.547049 -2.009010 -2.005421 0.6829720E-02 0.3018892E-01 0.9821013E-03 0.5611821E+00 -0.2157434E+01 0.5737381E-02 -0.3927533E-02 0.1809848E-02
123 -2.127266 1.191773 1.195739 0.2474081E-01 0.9691375E-01 0.1314800E-01 0.1493658E+01 -0.4990533E+01 0.2218379E-01 -0.2013914E-01 0.2044647E-02
136 2.060459 -1.342324 1.038207 0.2384273E-01 0.9379133E-01 0.1198694E-01 0.1451144E+01 -0.4137310E+01 0.2130292E-01 -0.1915801E-01 0.2144913E-02
141 2.935134 0.023715 0.005160 0.4530346E-02 0.1840538E-01 0.4115160E-03 0.4643948E+00 -0.5352586E+01 0.3423704E-02 -0.2246062E-02 0.1177642E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.785924 0.504971 -2.834892 0.1343104E+00 0.5610951E+00 0.1007770E+01 0.4326065E+01 0.1426438E-01 0.1946547E+00 -0.2490357E+00 -0.5438098E-01
58 -1.984415 -3.072655 -0.726824 0.1536740E+00 0.5783856E+00 0.1233344E+01 0.5252867E+01 0.1156308E+00 0.2229885E+00 -0.3013807E+00 -0.7839215E-01
66 -0.838389 2.969768 1.975920 0.1526456E+00 0.6022561E+00 0.1246501E+01 0.4988526E+01 0.3958103E-01 0.2255581E+00 -0.3005522E+00 -0.7499408E-01
69 -0.586554 -1.806396 2.819058 0.1348240E+00 0.5641981E+00 0.1010171E+01 0.4329722E+01 0.8620893E-02 0.1958172E+00 -0.2505849E+00 -0.5476771E-01
73 -0.211410 -1.284811 -3.501624 0.5420814E-02 0.2141438E-01 0.8600068E-03 0.5382884E+00 0.1250933E+00 0.4049361E-02 -0.2745125E-02 0.1304236E-02
80 0.834228 -2.985926 2.030495 0.1551270E+00 0.6196894E+00 0.1303301E+01 0.4980255E+01 0.5787203E-01 0.2318737E+00 -0.3088251E+00 -0.7695137E-01
82 1.341065 -2.145945 -2.148417 0.6987934E-02 0.2860406E-01 0.1344838E-02 0.6153188E+00 0.7952932E+00 0.5500702E-02 -0.3850390E-02 0.1650313E-02
86 0.447432 -1.724682 1.676209 0.4064997E-01 0.1601591E+00 0.6059775E-01 0.2067737E+01 0.1242028E-01 0.4049179E-01 -0.4094383E-01 -0.4520313E-03
87 0.807943 -1.964866 3.007277 0.1416447E+00 0.5641773E+00 0.1068538E+01 0.4701086E+01 0.3265440E-01 0.2045398E+00 -0.2680353E+00 -0.6349548E-01
89 1.969243 0.792927 -3.006561 0.1283567E+00 0.4995917E+00 0.8510573E+00 0.4505008E+01 0.2081970E-01 0.1770430E+00 -0.2291880E+00 -0.5214504E-01
92 1.694692 1.647938 -0.530835 0.3186826E-01 0.1214163E+00 0.3204242E-01 0.1818026E+01 0.3995632E-01 0.2943346E-01 -0.2851286E-01 0.9206076E-03
97 3.130132 -3.246496 -0.103495 0.2366151E+00 0.8640768E+00 0.3004278E+01 0.7218799E+01 0.1365342E-01 0.4039127E+00 -0.5918061E+00 -0.1878934E+00
98 3.239007 3.193416 0.047594 0.2419826E+00 0.8684443E+00 0.3110685E+01 0.7456096E+01 0.5350230E-02 0.4145409E+00 -0.6119707E+00 -0.1974298E+00
99 2.807726 1.814895 0.590898 0.1414631E+00 0.5941177E+00 0.1126847E+01 0.4454641E+01 0.1314734E-01 0.2092938E+00 -0.2700582E+00 -0.6076439E-01
101 -2.759165 0.493097 -1.839614 0.7903019E-01 0.3335232E+00 0.3126335E+00 0.3007061E+01 0.6176471E-02 0.9737571E-01 -0.1113706E+00 -0.1399492E-01
103 -3.189445 -0.046544 3.241728 0.2432134E+00 0.8828340E+00 0.3172002E+01 0.7396847E+01 0.8850851E-03 0.4192302E+00 -0.6177519E+00 -0.1985217E+00
104 -2.978393 0.854510 2.027982 0.1458861E+00 0.5827525E+00 0.1141482E+01 0.4780632E+01 0.4279738E-01 0.2132056E+00 -0.2807232E+00 -0.6751752E-01
106 -2.788339 -1.781360 0.586014 0.1399601E+00 0.5878647E+00 0.1096319E+01 0.4422585E+01 0.1269968E-01 0.2063059E+00 -0.2656455E+00 -0.5933968E-01
107 -1.841895 -2.759219 0.608796 0.1268216E+00 0.5286061E+00 0.8813566E+00 0.4173203E+01 0.1980937E-01 0.1800169E+00 -0.2278822E+00 -0.4786534E-01
110 -0.406203 0.331403 0.342128 0.1955593E+00 0.6525275E+00 0.2017470E+01 0.6957902E+01 0.3014310E-02 0.2979305E+00 -0.4327292E+00 -0.1347986E+00
111 -1.814480 2.757794 -0.569733 0.1423789E+00 0.5906589E+00 0.1130319E+01 0.4529175E+01 0.1113722E-01 0.2099097E+00 -0.2721547E+00 -0.6224499E-01
114 0.300267 0.308024 -0.407408 0.1988880E+00 0.6782541E+00 0.2143808E+01 0.6884966E+01 0.1671359E-02 0.3076155E+00 -0.4456675E+00 -0.1380520E+00
117 1.737831 -2.961537 -0.587200 0.2206390E+00 0.8650910E+00 0.2732141E+01 0.6417344E+01 0.2574572E-01 0.3754979E+00 -0.5347231E+00 -0.1592252E+00
118 1.921922 -3.014113 0.837718 0.1241172E+00 0.4838136E+00 0.7910172E+00 0.4398675E+01 0.1774874E-01 0.1693081E+00 -0.2176627E+00 -0.4835465E-01
120 1.595799 -1.759366 0.413759 0.4044920E-01 0.1572710E+00 0.5977703E-01 0.2088404E+01 0.1099345E-01 0.3989705E-01 -0.4047636E-01 -0.5793079E-03
121 -1.702683 1.655998 0.479791 0.4099683E-01 0.1603842E+00 0.6124168E-01 0.2094282E+01 0.2216409E-01 0.4072612E-01 -0.4135618E-01 -0.6300573E-03
122 -3.223597 3.149618 -0.079395 0.2392574E+00 0.8717905E+00 0.3067583E+01 0.7288589E+01 0.7579223E-02 0.4100535E+00 -0.6021594E+00 -0.1921059E+00
124 -2.800881 1.765134 -0.557175 0.1898581E+00 0.7771768E+00 0.2059782E+01 0.5560858E+01 0.1834367E-01 0.3096032E+00 -0.4249122E+00 -0.1153090E+00
125 -1.685174 0.495155 1.713118 0.3977420E-01 0.1551367E+00 0.5660897E-01 0.2058579E+01 0.1308392E-01 0.3916284E-01 -0.3954150E-01 -0.3786594E-03
126 -0.479732 1.690120 1.678168 0.4059433E-01 0.1607049E+00 0.6077395E-01 0.2056015E+01 0.2586224E-01 0.4055131E-01 -0.4092639E-01 -0.3750809E-03
127 -0.574281 1.785412 -2.760722 0.1478138E+00 0.6300125E+00 0.1249600E+01 0.4519831E+01 0.1894349E-01 0.2236500E+00 -0.2897968E+00 -0.6614687E-01
129 -0.828489 1.985637 2.978273 0.1281255E+00 0.5101615E+00 0.8581424E+00 0.4398432E+01 0.2229502E-01 0.1785232E+00 -0.2295060E+00 -0.5098282E-01
130 0.465606 1.634482 -1.694004 0.4475388E-01 0.1776842E+00 0.7709082E-01 0.2187839E+01 0.1231037E-01 0.4581173E-01 -0.4720240E-01 -0.1390670E-02
131 0.567238 1.801925 2.765501 0.1468786E+00 0.6134750E+00 0.1211460E+01 0.4592831E+01 0.1171274E-01 0.2196453E+00 -0.2859219E+00 -0.6627655E-01
132 0.861879 1.976831 -2.949283 0.1504805E+00 0.6036785E+00 0.1223543E+01 0.4859681E+01 0.5737628E-01 0.2228500E+00 -0.2947803E+00 -0.7193034E-01
133 1.835315 2.773442 0.561861 0.1206226E+00 0.5096754E+00 0.7970149E+00 0.3981385E+01 0.1450377E-01 0.1694965E+00 -0.2115741E+00 -0.4207763E-01
134 1.866030 -0.656467 -3.019513 0.2379529E+00 0.9088565E+00 0.3150541E+01 0.6927921E+01 0.1508268E-01 0.4138296E+00 -0.6004452E+00 -0.1866155E+00
138 1.949493 -0.838599 2.996632 0.1408928E+00 0.5599353E+00 0.1057161E+01 0.4694866E+01 0.2756665E-01 0.2028568E+00 -0.2657297E+00 -0.6287294E-01
139 1.659787 -0.541040 1.665971 0.3336058E-01 0.1277491E+00 0.3595018E-01 0.1864853E+01 0.6305412E-01 0.3121790E-01 -0.3049853E-01 0.7193699E-03
140 3.230364 -0.108168 -3.226021 0.2346321E+00 0.8514283E+00 0.2938327E+01 0.7223995E+01 0.1715249E-01 0.3981844E+00 -0.5835118E+00 -0.1853274E+00
142 2.783606 0.577365 1.834214 0.1418380E+00 0.5992981E+00 0.1139108E+01 0.4435658E+01 0.1404927E-01 0.2106447E+00 -0.2714649E+00 -0.6082021E-01
143 3.192818 0.030976 3.208113 0.2424933E+00 0.8713875E+00 0.3128259E+01 0.7457066E+01 0.5391863E-02 0.4159810E+00 -0.6141151E+00 -0.1981341E+00
144 2.947952 0.774219 -2.001678 0.7980248E-01 0.3227451E+00 0.3025910E+00 0.3158257E+01 0.5815658E-02 0.9626219E-01 -0.1118381E+00 -0.1557591E-01
145 -3.227111 0.062701 -3.192627 0.2342425E+00 0.8606803E+00 0.2956902E+01 0.7126575E+01 0.2201591E-01 0.3990177E+00 -0.5828652E+00 -0.1838476E+00
146 -1.723704 -0.552814 -1.752153 0.4614262E-01 0.1841705E+00 0.8547755E-01 0.2221076E+01 0.1226415E-01 0.4773912E-01 -0.4943561E-01 -0.1696487E-02
147 -2.102481 -0.885119 -3.244117 0.2342250E+00 0.9037531E+00 0.3058994E+01 0.6786079E+01 0.1617316E-01 0.4061647E+00 -0.5863911E+00 -0.1802264E+00
148 -1.809022 -0.561381 2.828243 0.1480020E+00 0.6238559E+00 0.1242883E+01 0.4574125E+01 0.1592014E-01 0.2228758E+00 -0.2897876E+00 -0.6691179E-01
149 -0.567815 2.765561 -1.775337 0.1394719E+00 0.5833218E+00 0.1081664E+01 0.4431145E+01 0.7965271E-02 0.2049196E+00 -0.2640088E+00 -0.5908916E-01
151 3.013386 1.974876 -0.831368 0.1874059E+00 0.7347271E+00 0.1933046E+01 0.5756069E+01 0.4828170E-01 0.2986687E+00 -0.4136556E+00 -0.1149869E+00
152 -2.966319 -0.931481 -2.051043 0.1294953E+00 0.5011988E+00 0.8670672E+00 0.4557150E+01 0.2492571E-01 0.1787014E+00 -0.2321031E+00 -0.5340168E-01
153 -2.771197 -0.550599 1.840730 0.1395023E+00 0.5824690E+00 0.1083760E+01 0.4439246E+01 0.1021753E-01 0.2048166E+00 -0.2640160E+00 -0.5919938E-01
154 -1.994954 2.933142 0.837488 0.1214446E+00 0.4870931E+00 0.7649436E+00 0.4213387E+01 0.1538260E-01 0.1666952E+00 -0.2116171E+00 -0.4492190E-01
155 -0.746888 -3.425779 -1.285351 0.3065794E+00 -0.1571796E+01 0.5282210E+01 -0.6111135E+01 0.1988704E-02 0.1382614E+00 -0.6694720E+00 -0.5312105E+00
156 -1.759816 -1.672146 -0.489981 0.4905821E-01 0.1956528E+00 0.9696536E-01 0.2315510E+01 0.1420205E-01 0.5148529E-01 -0.5405739E-01 -0.2572100E-02
157 2.708374 -1.859037 -0.624653 0.1437839E+00 0.5933102E+00 0.1148026E+01 0.4583335E+01 0.7465047E-02 0.2121908E+00 -0.2760541E+00 -0.6386329E-01
158 2.881600 -2.013050 0.797145 0.9261777E-01 0.3717272E+00 0.4192675E+00 0.3514628E+01 0.3255957E-02 0.1163913E+00 -0.1398508E+00 -0.2345951E-01
159 -2.994525 1.954578 0.860654 0.1342461E+00 0.5291932E+00 0.9455146E+00 0.4583196E+01 0.2466899E-01 0.1892570E+00 -0.2462158E+00 -0.5695874E-01
160 -0.463461 -0.394301 -0.391782 0.2077236E+00 0.7724985E+00 0.2531365E+01 0.6499180E+01 0.3708059E-01 0.3379417E+00 -0.4827587E+00 -0.1448171E+00
161 0.291921 -0.419461 0.320699 0.1982810E+00 0.6729379E+00 0.2121625E+01 0.6904095E+01 0.5445151E-02 0.3057408E+00 -0.4432471E+00 -0.1375063E+00
162 -1.968898 0.855409 3.014911 0.1516124E+00 0.5998346E+00 0.1231384E+01 0.4952293E+01 0.4287428E-01 0.2237456E+00 -0.2975326E+00 -0.7378698E-01
163 -0.055373 3.169434 -3.162330 0.2430690E+00 0.8896785E+00 0.3188100E+01 0.7332681E+01 0.1091837E-02 0.4201018E+00 -0.6177839E+00 -0.1976821E+00
164 0.083452 3.206655 3.177240 0.2415469E+00 0.8778865E+00 0.3127966E+01 0.7353778E+01 0.2192383E-02 0.4153053E+00 -0.6111391E+00 -0.1958337E+00
165 1.990663 2.968883 -0.826157 0.1432589E+00 0.5663435E+00 0.1091592E+01 0.4772389E+01 0.2767744E-01 0.2070077E+00 -0.2724296E+00 -0.6542186E-01
166 0.031611 -3.343274 -1.211607 0.4252884E-01 0.1198911E+00 0.7951028E-01 0.2978279E+01 0.7662952E-02 0.3485974E-01 -0.3974669E-01 -0.4886958E-02
167 -0.018609 2.948225 0.040848 0.5386024E-02 0.2187142E-01 0.6337528E-03 0.5214147E+00 0.1327372E+02 0.4120407E-02 -0.2772959E-02 0.1347448E-02
168 0.834058 2.959125 -1.935939 0.1392169E+00 0.5531913E+00 0.1026623E+01 0.4658265E+01 0.3440910E-01 0.1995699E+00 -0.2608419E+00 -0.6127204E-01
169 0.586737 2.790044 1.794208 0.1596093E+00 0.6654630E+00 0.1450967E+01 0.4863171E+01 0.1915813E-01 0.2457547E+00 -0.3251436E+00 -0.7938893E-01
170 -0.076729 -3.198591 3.233257 0.2431783E+00 0.8841519E+00 0.3174806E+01 0.7384044E+01 0.1665196E-02 0.4193843E+00 -0.6177307E+00 -0.1983464E+00
171 2.737857 -0.655448 -1.853178 0.1400918E+00 0.5757998E+00 0.1083914E+01 0.4522338E+01 0.7054756E-02 0.2044650E+00 -0.2649801E+00 -0.6051507E-01
172 1.637481 0.384184 -1.762922 0.3544957E-01 0.1351772E+00 0.4267482E-01 0.1950119E+01 0.4198536E-01 0.3351336E-01 -0.3323241E-01 0.2809464E-03
173 -0.604617 -2.777808 1.856051 0.1536940E+00 0.6462387E+00 0.1344561E+01 0.4702349E+01 0.2403011E-01 0.2343248E+00 -0.3070899E+00 -0.7276511E-01
174 1.791998 0.549319 2.776246 0.1316430E+00 0.5515505E+00 0.9551157E+00 0.4256222E+01 0.1230289E-01 0.1897385E+00 -0.2415893E+00 -0.5185085E-01
175 2.948348 -0.853277 1.986615 0.1759180E+00 0.6916760E+00 0.1688345E+01 0.5502512E+01 0.5079636E-01 0.2738608E+00 -0.3748026E+00 -0.1009418E+00
176 -3.003298 -1.993564 -0.862527 0.1544246E+00 0.6113552E+00 0.1286075E+01 0.5010106E+01 0.6522519E-01 0.2295156E+00 -0.3061925E+00 -0.7667683E-01
177 -3.253994 -3.135340 0.078754 0.2430161E+00 0.8996471E+00 0.3215753E+01 0.7248801E+01 0.1229036E-02 0.4216646E+00 -0.6184175E+00 -0.1967529E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.140520 1.100176 -1.126974 0.5150885E-02 0.2130410E-01 0.1626249E-03 0.4969198E+00 -0.2128515E+00 0.3991785E-02 -0.2657544E-02 0.1334241E-02
63 1.108819 1.067753 1.055883 0.4468874E-02 0.1825873E-01 0.1222468E-03 0.4575861E+00 -0.8405501E-01 0.3391244E-02 -0.2217806E-02 0.1173438E-02
65 -1.834537 1.821806 1.850658 0.1234824E-01 0.5631677E-01 0.1224147E-02 0.8072052E+00 -0.6240943E+00 0.1128026E-01 -0.8481329E-02 0.2798931E-02
68 -0.107869 -2.376771 -0.123632 0.3975335E-02 0.1646486E-01 0.1080453E-03 0.4175205E+00 -0.2581008E+00 0.3030578E-02 -0.1944940E-02 0.1085638E-02
71 -1.125206 -1.105293 1.160712 0.5107611E-02 0.2116655E-01 0.1618204E-03 0.4931657E+00 -0.1648750E+00 0.3962700E-02 -0.2633764E-02 0.1328937E-02
74 -0.171298 -0.492824 -2.593368 0.2870786E-02 0.1146921E-01 0.7718613E-04 0.3484023E+00 -0.7140311E+00 0.2078031E-02 -0.1288759E-02 0.7892717E-03
75 0.005926 -0.046538 2.312365 0.4457405E-02 0.1848106E-01 0.1498697E-03 0.4501491E+00 -0.3087909E+00 0.3426811E-02 -0.2233358E-02 0.1193454E-02
95 1.837619 1.781714 -1.800127 0.1178499E-01 0.5342438E-01 0.1105782E-02 0.7872069E+00 -0.4887988E+00 0.1065640E-01 -0.7956701E-02 0.2699697E-02
102 -2.368770 0.019452 0.055209 0.4959555E-02 0.2084433E-01 0.2120605E-03 0.4768294E+00 -0.3883877E+00 0.3888188E-02 -0.2565294E-02 0.1322895E-02
128 0.039375 2.294717 -0.012974 0.4418155E-02 0.1833095E-01 0.1479606E-03 0.4471946E+00 -0.3087453E+00 0.3396721E-02 -0.2210704E-02 0.1186016E-02
135 0.693009 -1.446159 -1.567729 0.2820267E-02 0.1116782E-01 0.6056176E-04 0.3473724E+00 -0.9112611E+00 0.2022944E-02 -0.1253934E-02 0.7690101E-03
137 2.331303 0.004353 0.026458 0.3897481E-02 0.1622063E-01 0.1226339E-03 0.4100643E+00 -0.2555736E+00 0.2980585E-02 -0.1906011E-02 0.1074574E-02
150 1.779521 -1.824326 1.828789 0.1205335E-01 0.5492572E-01 0.1154308E-02 0.7949688E+00 -0.5068112E+00 0.1097363E-01 -0.8215829E-02 0.2757800E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 86 1 13 2.456202 2.457322 29
2 69 1 24 1.955362 1.955755 26
3 173 1 26 1.903097 1.903604 26
4 87 1 33 1.944693 1.945272 23
5 80 1 39 1.908766 1.909389 27
6 170 1 41 1.738545 1.738547 20
7 161 2 13 1.567506 1.567540 21
8 160 2 14 1.544943 1.545049 21
9 114 2 15 1.566153 1.566187 21
10 110 2 16 1.573498 1.573505 21
11 130 3 15 2.415398 2.416630 27
12 127 3 23 1.916175 1.916611 25
13 149 3 25 1.941979 1.942425 23
14 132 3 34 1.920267 1.920872 23
15 168 3 40 1.951669 1.952300 28
16 163 3 43 1.738642 1.738645 20
17 126 4 16 2.455194 2.455823 27
18 131 4 22 1.922324 1.922765 27
19 169 4 27 1.889332 1.889708 23
20 129 4 35 1.985167 1.985747 25
21 66 4 38 1.917470 1.918050 27
22 164 4 44 1.741186 1.741188 20
23 120 5 13 2.458674 2.459720 29
24 157 5 18 1.929368 1.929810 25
25 117 5 28 1.772762 1.772880 22
26 158 5 29 2.116873 2.117448 27
27 118 5 39 1.998491 1.999094 23
28 97 5 45 1.749037 1.749062 24
29 92 6 15 2.564937 2.565897 29
30 99 6 20 1.934680 1.935134 25
31 133 6 27 1.998983 1.998956 23
32 151 6 31 1.836930 1.837309 23
33 165 6 40 1.940296 1.940881 24
34 98 6 46 1.740705 1.740716 25
35 121 7 16 2.455826 2.456800 29
36 124 7 19 1.825147 1.825506 23
37 111 7 25 1.934065 1.934397 23
38 159 7 32 1.966913 1.967466 23
39 154 7 38 2.007710 2.008309 25
40 122 7 47 1.744856 1.744869 23
41 156 8 14 2.373748 2.375334 27
42 106 8 17 1.939875 1.940341 23
43 107 8 26 1.979713 1.980136 23
44 176 8 30 1.910966 1.911596 23
45 58 8 37 1.921112 1.922360 23
46 177 8 48 1.738378 1.738388 21
47 146 9 14 2.393260 2.394872 27
48 101 9 19 2.170583 2.170941 25
49 55 9 23 1.953706 1.954095 23
50 152 9 30 1.981304 1.981918 23
51 147 9 36 1.751907 1.751920 21
52 145 9 49 1.753002 1.753025 23
53 125 10 16 2.468703 2.469766 29
54 153 10 17 1.942542 1.943002 24
55 148 10 24 1.917811 1.918240 23
56 104 10 32 1.933526 1.934105 23
57 162 10 35 1.918977 1.919518 23
58 103 10 50 1.738559 1.738561 20
59 139 11 13 2.545126 2.546079 29
60 142 11 20 1.933232 1.933625 23
61 174 11 22 1.965144 1.965586 25
62 175 11 29 1.861592 1.862055 22
63 138 11 33 1.946573 1.947158 26
64 143 11 51 1.739876 1.739883 21
65 172 12 15 2.515090 2.516108 29
66 171 12 18 1.939456 1.939812 23
67 134 12 21 1.746908 1.746937 22
68 144 12 31 2.177052 2.177627 27
69 89 12 34 1.984662 1.985250 23
70 140 12 42 1.752399 1.752439 25
71 82 21 28 3.064492 3.079596 33
72 73 21 36 3.151321 3.153327 33
73 167 25 27 3.270768 3.276318 35
74 166 28 52 1.709129 1.710902 23
75 155 37 52 1.008311 1.008437 21

Timing

Factor
Cpu 36684.42
System 1464.50
Elapsed 38928.65


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