GENERAL INFO

Title: /AsMoW As01Mo05W07O40-0H-iso-21974833
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115830
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo5O40W7
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: -3
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 1.01
System 0.03
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.04
Elapsed 1.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 0.92

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.14

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -386.9894 eV
Kinetic Energy 413.8463 eV
Coulomb (Steric+OrbInt) Energy -102.4922 eV
XC Energy -365.9627 eV
Solvation -10.3081 eV
Total Bonding Energy -451.9061 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000078282
Orthogonalized Fragments: 0.00054965301043
SCF: 0.00029000433365

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
-0.17442881 -0.05682397 0.81428641 0.83469559

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.81459648 0.36547159 3.86278957 2.59136560 7.43733311 -0.77676912

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.740788 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.303 41.498 227.628 318.429
Internal Energy (kcal.mol-1): 0.889 0.889 123.638 125.416
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.853 228.815
G (kJ.mol-1 // kcal.mol-1) -43472.3 // -10390.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.114486 -2.504850 2.586934
W 0.099992 2.516296 -2.583527
W 2.499264 -2.588953 0.088875
W 2.505506 2.591395 -0.101893
W -2.592987 -0.096636 -2.488784
W -2.595428 0.101609 2.488969
W 2.588577 0.119974 -2.519700
Mo -0.112226 -2.517285 -2.622464
Mo -0.090730 2.499029 2.625748
Mo -2.517507 2.628679 0.133431
Mo -2.515460 -2.621443 -0.121694
Mo 2.627995 -0.123075 2.522600
O 0.973695 -0.990399 0.967178
O -0.985907 -0.971619 -0.991570
O 0.972575 0.978829 -0.971345
O -0.981982 0.970066 0.989805
O -3.010082 -1.161423 1.135313
O 2.993649 -1.161415 -1.134011
O -3.002537 1.163383 -1.143014
O 3.000778 1.174020 1.152632
O 1.181689 -1.153372 -3.006091
O 1.177581 1.155297 3.023101
O -1.149346 1.123182 -3.003995
O -1.157222 -1.122939 2.993176
O -1.145572 3.005981 -1.182941
O -1.142122 -3.000205 1.173752
O 1.135865 3.003783 1.154190
O 1.135894 -3.016067 -1.157847
O 3.419618 -1.534690 1.503723
O -3.413861 -1.542816 -1.512662
O 3.412161 1.521595 -1.488084
O -3.423567 1.537941 1.500309
O 1.527144 -1.487729 3.421342
O 1.531834 1.490761 -3.411654
O -1.546142 1.518985 3.406954
O -1.533255 -1.515746 -3.416107
O -1.501831 -3.432442 -1.530591
O -1.503690 3.429793 1.520562
O 1.505849 -3.404548 1.541277
O 1.501622 3.407562 -1.538513
O -0.207540 -3.690644 3.797310
O 0.210673 -3.712468 -3.807340
O -0.214109 3.699633 -3.797494
O 0.216521 3.706689 3.803357
O 3.698720 -3.789421 -0.220357
O 3.698748 3.796310 0.211860
O -3.707381 3.815589 -0.202849
O -3.703545 -3.811941 0.207586
O -3.788725 0.213581 -3.694405
O -3.793389 -0.212325 3.690990
O 3.820094 0.200048 3.709470
O 3.799846 -0.200902 -3.703423
As -0.014333 -0.005258 0.002009

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 80
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.114486 -2.504850 2.586934 0.4361414E+07
2 0.099992 2.516296 -2.583527 0.4361414E+07
3 2.499264 -2.588953 0.088875 0.4361414E+07
4 2.505506 2.591395 -0.101893 0.4361414E+07
5 -2.592987 -0.096636 -2.488784 0.4361414E+07
6 -2.595428 0.101609 2.488969 0.4361414E+07
7 2.588577 0.119974 -2.519700 0.4361414E+07
8 -0.112226 -2.517285 -2.622464 0.1240648E+06
9 -0.090730 2.499029 2.625748 0.1240648E+06
10 -2.517507 2.628679 0.133431 0.1240648E+06
11 -2.515460 -2.621443 -0.121694 0.1240648E+06
12 2.627995 -0.123075 2.522600 0.1240648E+06
13 0.973695 -0.990399 0.967178 0.3190178E+03
14 -0.985907 -0.971619 -0.991570 0.3190298E+03
15 0.972575 0.978829 -0.971345 0.3190088E+03
16 -0.981982 0.970066 0.989805 0.3190319E+03
17 -3.010082 -1.161423 1.135313 0.3189440E+03
18 2.993649 -1.161415 -1.134011 0.3188748E+03
19 -3.002537 1.163383 -1.143014 0.3189459E+03
20 3.000778 1.174020 1.152632 0.3189532E+03
21 1.181689 -1.153372 -3.006091 0.3189509E+03
22 1.177581 1.155297 3.023101 0.3190314E+03
23 -1.149346 1.123182 -3.003995 0.3188779E+03
24 -1.157222 -1.122939 2.993176 0.3188774E+03
25 -1.145572 3.005981 -1.182941 0.3189406E+03
26 -1.142122 -3.000205 1.173752 0.3189491E+03
27 1.135865 3.003783 1.154190 0.3189452E+03
28 1.135894 -3.016067 -1.157847 0.3189447E+03
29 3.419618 -1.534690 1.503723 0.3190674E+03
30 -3.413861 -1.542816 -1.512662 0.3190508E+03
31 3.412161 1.521595 -1.488084 0.3189828E+03
32 -3.423567 1.537941 1.500309 0.3190489E+03
33 1.527144 -1.487729 3.421342 0.3190470E+03
34 1.531834 1.490761 -3.411654 0.3189794E+03
35 -1.546142 1.518985 3.406954 0.3190687E+03
36 -1.533255 -1.515746 -3.416107 0.3190775E+03
37 -1.501831 -3.432442 -1.530591 0.3191251E+03
38 -1.503690 3.429793 1.520562 0.3191350E+03
39 1.505849 -3.404548 1.541277 0.3189865E+03
40 1.501622 3.407562 -1.538513 0.3189803E+03
41 -0.207540 -3.690644 3.797310 0.3194032E+03
42 0.210673 -3.712468 -3.807340 0.3195529E+03
43 -0.214109 3.699633 -3.797494 0.3194033E+03
44 0.216521 3.706689 3.803357 0.3195489E+03
45 3.698720 -3.789421 -0.220357 0.3194019E+03
46 3.698748 3.796310 0.211860 0.3194017E+03
47 -3.707381 3.815589 -0.202849 0.3195507E+03
48 -3.703545 -3.811941 0.207586 0.3195517E+03
49 -3.788725 0.213581 -3.694405 0.3193988E+03
50 -3.793389 -0.212325 3.690990 0.3194003E+03
51 3.820094 0.200048 3.709470 0.3195547E+03
52 3.799846 -0.200902 -3.703423 0.3194052E+03
53 -0.014333 -0.005258 0.002009 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.669326 0.551263 -0.514284 0.8973373E-02 0.3466783E-01 0.9898220E-03 0.7702164E+00 -0.1483322E+01 0.6890544E-02 -0.5114130E-02 0.1776414E-02
55 -1.671117 -0.550636 0.517027 0.8996727E-02 0.3466584E-01 0.9895414E-03 0.7736046E+00 -0.1483010E+01 0.6895042E-02 -0.5123624E-02 0.1771418E-02
56 -2.896574 0.190114 0.176883 0.5453022E-02 0.2244427E-01 0.5458607E-03 0.5186844E+00 -0.2407987E+01 0.4225773E-02 -0.2840480E-02 0.1385294E-02
59 -2.893086 -0.186813 -0.181928 0.5461369E-02 0.2246559E-01 0.5516556E-03 0.5195146E+00 -0.2503155E+01 0.4230566E-02 -0.2844733E-02 0.1385833E-02
62 0.505201 -1.672841 -0.554525 0.8806541E-02 0.3422309E-01 0.9496594E-03 0.7561991E+00 -0.1464611E+01 0.6782160E-02 -0.5008547E-02 0.1773613E-02
65 -0.555479 1.664797 -0.523684 0.8632104E-02 0.3341093E-01 0.9088719E-03 0.7491792E+00 -0.1468992E+01 0.6611437E-02 -0.4870142E-02 0.1741295E-02
73 -2.166086 1.407976 1.064522 0.2771918E-01 0.1112814E+00 0.1618358E-01 0.1572139E+01 -0.3198131E+01 0.2583649E-01 -0.2385262E-01 0.1983873E-02
76 -1.108178 -2.174076 -1.366960 0.2682189E-01 0.1082462E+00 0.1655753E-01 0.1529969E+01 -0.5332147E+01 0.2494160E-01 -0.2282164E-01 0.2119960E-02
77 0.552058 0.518597 1.681992 0.8353383E-02 0.3222880E-01 0.8500933E-03 0.7353144E+00 -0.1475322E+01 0.6358896E-02 -0.4660592E-02 0.1698304E-02
80 1.173686 2.168935 -1.277901 0.2920223E-01 0.1196290E+00 0.2092986E-01 0.1595156E+01 -0.8110092E+01 0.2788930E-01 -0.2587134E-01 0.2017961E-02
81 0.512481 1.661922 0.543754 0.8813342E-02 0.3438744E-01 0.9567900E-03 0.7535540E+00 -0.1462128E+01 0.6810939E-02 -0.5025019E-02 0.1785920E-02
83 -0.174971 -0.204753 -2.891919 0.5370045E-02 0.2235693E-01 0.5304469E-03 0.5075718E+00 -0.2244431E+01 0.4198979E-02 -0.2808724E-02 0.1390255E-02
84 -0.202901 2.904599 0.188305 0.5247568E-02 0.2184059E-01 0.4928178E-03 0.4999718E+00 -0.2047995E+01 0.4095086E-02 -0.2730023E-02 0.1365063E-02
85 -0.522883 0.533349 -1.660998 0.9168521E-02 0.3583744E-01 0.1029441E-02 0.7722803E+00 -0.1451292E+01 0.7126097E-02 -0.5292833E-02 0.1833264E-02
86 -1.117864 1.338166 2.175789 0.2859996E-01 0.1170292E+00 0.1933622E-01 0.1574930E+01 -0.5298516E+01 0.2718457E-01 -0.2511184E-01 0.2072736E-02
88 -1.743185 1.741102 -1.742350 0.1216685E-01 0.6121164E-01 0.2495979E-02 0.7245634E+00 -0.1254351E+01 0.1204993E-01 -0.8796946E-02 0.3252982E-02
89 -0.160810 0.186600 2.892018 0.5346023E-02 0.2210000E-01 0.5448606E-03 0.5096505E+00 -0.2776646E+01 0.4152636E-02 -0.2780272E-02 0.1372363E-02
90 -0.524219 -0.541082 1.654073 0.9282098E-02 0.3609249E-01 0.1055380E-02 0.7827204E+00 -0.1463801E+01 0.7192511E-02 -0.5361901E-02 0.1830610E-02
93 -0.206213 -2.906935 -0.200140 0.5305964E-02 0.2211848E-01 0.5021951E-03 0.5028809E+00 -0.2013202E+01 0.4149869E-02 -0.2770119E-02 0.1379750E-02
95 -0.557062 -1.664555 0.518393 0.8874217E-02 0.3428907E-01 0.9651037E-03 0.7644355E+00 -0.1478903E+01 0.6807003E-02 -0.5041738E-02 0.1765265E-02
98 -1.746910 -1.738523 1.733052 0.1216031E-01 0.6122231E-01 0.2492211E-02 0.7237882E+00 -0.1249871E+01 0.1205005E-01 -0.8794524E-02 0.3255526E-02
99 -2.164957 -1.415757 -1.062115 0.2806855E-01 0.1128841E+00 0.1658528E-01 0.1582512E+01 -0.3135400E+01 0.2625737E-01 -0.2429372E-01 0.1963658E-02
100 -1.130583 -1.327605 -2.179464 0.2855593E-01 0.1172382E+00 0.1963438E-01 0.1568091E+01 -0.6060934E+01 0.2719970E-01 -0.2508986E-01 0.2109841E-02
102 2.166628 1.277189 -1.169064 0.2905720E-01 0.1189852E+00 0.2067301E-01 0.1590534E+01 -0.7931973E+01 0.2771630E-01 -0.2568628E-01 0.2030016E-02
104 1.663295 0.523468 0.544228 0.8579641E-02 0.3346134E-01 0.9035499E-03 0.7404885E+00 -0.1458679E+01 0.6609297E-02 -0.4853257E-02 0.1756040E-02
108 0.162871 0.131754 -2.896500 0.5432762E-02 0.2229268E-01 0.5791590E-03 0.5189816E+00 -0.3575051E+01 0.4197509E-02 -0.2821848E-02 0.1375661E-02
109 -1.079107 2.170990 1.391297 0.2660463E-01 0.1066354E+00 0.1552240E-01 0.1532171E+01 -0.4026715E+01 0.2458021E-01 -0.2250158E-01 0.2078629E-02
121 1.653224 -0.526691 -0.533802 0.8973919E-02 0.3515505E-01 0.9872524E-03 0.7596189E+00 -0.1447398E+01 0.6971859E-02 -0.5154957E-02 0.1816902E-02
123 0.535777 -0.535431 -1.671522 0.8627827E-02 0.3351146E-01 0.9086399E-03 0.7463150E+00 -0.1461802E+01 0.6627331E-02 -0.4876797E-02 0.1750534E-02
125 0.187016 -0.153979 2.905367 0.5328539E-02 0.2198868E-01 0.5313838E-03 0.5094414E+00 -0.2520447E+01 0.4131528E-02 -0.2765886E-02 0.1365643E-02
134 2.170507 -1.122381 1.332755 0.2770125E-01 0.1124498E+00 0.1777692E-01 0.1554128E+01 -0.5136951E+01 0.2602336E-01 -0.2393427E-01 0.2089093E-02
141 1.740443 1.747529 1.758559 0.1204488E-01 0.6064335E-01 0.2447119E-02 0.7191739E+00 -0.1249555E+01 0.1192444E-01 -0.8688038E-02 0.3236399E-02
145 1.734837 -1.755225 -1.743430 0.1219536E-01 0.6148530E-01 0.2514908E-02 0.7241569E+00 -0.1250457E+01 0.1210276E-01 -0.8834193E-02 0.3268567E-02
146 1.190851 -2.174102 1.262052 0.2979577E-01 0.1229971E+00 0.2223265E-01 0.1604388E+01 -0.8947580E+01 0.2872181E-01 -0.2669434E-01 0.2027466E-02
149 1.243649 1.205969 -2.167159 0.2898068E-01 0.1188078E+00 0.2072559E-01 0.1585924E+01 -0.8842405E+01 0.2765215E-01 -0.2560234E-01 0.2049813E-02
151 1.410960 -1.055123 2.156441 0.2734301E-01 0.1092701E+00 0.1557226E-01 0.1565028E+01 -0.3174398E+01 0.2533714E-01 -0.2335675E-01 0.1980391E-02
166 2.888459 0.137376 -0.120343 0.5337594E-02 0.2183462E-01 0.5664605E-03 0.5144899E+00 -0.4332556E+01 0.4107173E-02 -0.2755692E-02 0.1351481E-02
167 2.886728 -0.167305 0.183396 0.5290443E-02 0.2196626E-01 0.5272444E-03 0.5038994E+00 -0.2499591E+01 0.4122242E-02 -0.2752920E-02 0.1369322E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.826769 -0.547942 2.742108 0.1345022E+00 0.5655226E+00 0.1008517E+01 0.4302416E+01 0.8398301E-02 0.1956335E+00 -0.2498864E+00 -0.5425285E-01
58 -3.010931 -0.867519 -1.958560 0.1485208E+00 0.5829175E+00 0.1172326E+01 0.4924000E+01 0.4692369E-01 0.2167481E+00 -0.2877669E+00 -0.7101877E-01
60 -2.025806 0.850891 2.957928 0.1279483E+00 0.5014997E+00 0.8452227E+00 0.4464093E+01 0.2365439E-01 0.1768642E+00 -0.2283534E+00 -0.5148925E-01
63 -1.716901 1.763890 0.551668 0.4219321E-01 0.1785241E+00 0.7341592E-01 0.1973880E+01 0.1102801E-01 0.4443672E-01 -0.4424243E-01 0.1942930E-03
64 -3.154464 3.263614 -0.045858 0.2418110E+00 0.8624269E+00 0.3093658E+01 0.7499249E+01 0.9315153E-03 0.4132192E+00 -0.6108317E+00 -0.1976125E+00
66 -2.901559 -0.003871 -0.007914 0.5509206E-02 0.2194302E-01 0.6708316E-03 0.5396743E+00 0.2387114E+01 0.4150590E-02 -0.2815425E-02 0.1335165E-02
67 -2.799248 -0.573847 1.763239 0.1558486E+00 0.6545425E+00 0.1380817E+01 0.4751677E+01 0.1689119E-01 0.2386810E+00 -0.3137264E+00 -0.7504541E-01
68 -3.243917 -0.067574 3.139873 0.2516239E+00 0.9203137E+00 0.3429077E+01 0.7509261E+01 0.1965645E-02 0.4413388E+00 -0.6525992E+00 -0.2112604E+00
69 -3.240253 0.070499 -3.141624 0.2514230E+00 0.9201092E+00 0.3424547E+01 0.7500938E+01 0.2259143E-02 0.4409216E+00 -0.6518159E+00 -0.2108943E+00
70 -2.794314 0.577769 -1.766903 0.1594094E+00 0.6690659E+00 0.1448524E+01 0.4826889E+01 0.1879507E-01 0.2460738E+00 -0.3248811E+00 -0.7880730E-01
72 -3.017049 0.867159 1.952033 0.1476126E+00 0.5802729E+00 0.1158477E+01 0.4896131E+01 0.4591039E-01 0.2150910E+00 -0.2851138E+00 -0.7002276E-01
74 -1.750163 -0.524053 -1.702807 0.5031461E-01 0.2058424E+00 0.1045816E+00 0.2295630E+01 0.1242471E-01 0.5399614E-01 -0.5653169E-01 -0.2535545E-02
75 -3.151460 -3.258338 0.053723 0.2418788E+00 0.8634543E+00 0.3097811E+01 0.7493825E+01 0.2961766E-03 0.4135163E+00 -0.6111691E+00 -0.1976528E+00
78 -2.755573 1.853262 -0.536385 0.1126476E+00 0.4705101E+00 0.6699307E+00 0.3848112E+01 0.6361606E-02 0.1538590E+00 -0.1900905E+00 -0.3623147E-01
79 -2.975422 2.038445 0.851020 0.1262890E+00 0.4911180E+00 0.8048219E+00 0.4460358E+01 0.3841197E-01 0.1731264E+00 -0.2234733E+00 -0.5034692E-01
87 -1.749630 0.525444 1.701906 0.4996120E-01 0.2042271E+00 0.1027221E+00 0.2286763E+01 0.1157594E-01 0.5349698E-01 -0.5593718E-01 -0.2440200E-02
91 -1.968018 -3.028971 -0.867643 0.1441853E+00 0.5632112E+00 0.1079500E+01 0.4850764E+01 0.6350415E-01 0.2077020E+00 -0.2746013E+00 -0.6689926E-01
92 -1.787162 -2.802122 0.563418 0.1361277E+00 0.5735077E+00 0.1017614E+01 0.4328307E+01 0.1766230E-01 0.1990145E+00 -0.2546521E+00 -0.5563758E-01
94 -1.717786 -1.761215 -0.546876 0.4276614E-01 0.1806713E+00 0.7565625E-01 0.1994760E+01 0.7943507E-02 0.4512838E-01 -0.4508893E-01 0.3944397E-04
96 -1.790640 2.808398 -0.562178 0.1317594E+00 0.5544093E+00 0.9482150E+00 0.4240517E+01 0.1502932E-01 0.1903591E+00 -0.2421160E+00 -0.5175682E-01
97 -1.969320 3.031942 0.868623 0.1515775E+00 0.5919777E+00 0.1203423E+01 0.5016097E+01 0.6959721E-01 0.2223887E+00 -0.2967829E+00 -0.7439425E-01
101 -2.018342 -0.846229 -2.962243 0.1244193E+00 0.4878199E+00 0.7953423E+00 0.4380262E+01 0.1969546E-01 0.1703358E+00 -0.2187166E+00 -0.4838079E-01
103 1.702552 1.746849 -0.527625 0.4754608E-01 0.1941112E+00 0.9095904E-01 0.2215238E+01 0.1224357E-01 0.5026865E-01 -0.5200949E-01 -0.1740838E-02
105 -0.841348 -2.979320 -2.032976 0.1202798E+00 0.4659875E+00 0.7214863E+00 0.4334047E+01 0.3293157E-01 0.1618151E+00 -0.2071333E+00 -0.4531819E-01
107 -0.552481 -2.752118 1.831126 0.1347554E+00 0.5641920E+00 0.1007511E+01 0.4326102E+01 0.1062661E-01 0.1957300E+00 -0.2504120E+00 -0.5468201E-01
110 -0.861370 1.969586 3.016752 0.1423950E+00 0.5558607E+00 0.1049293E+01 0.4813619E+01 0.6116173E-01 0.2041310E+00 -0.2692969E+00 -0.6516585E-01
112 -0.831088 2.968204 2.030281 0.1115354E+00 0.4321460E+00 0.6110110E+00 0.4121010E+01 0.2498068E-01 0.1462276E+00 -0.1844187E+00 -0.3819109E-01
113 -0.539564 -1.710829 -1.772008 0.4281995E-01 0.1810542E+00 0.7596954E-01 0.1994718E+01 0.1768657E-01 0.4522371E-01 -0.4518386E-01 0.3985066E-04
114 -0.563663 -1.765559 2.786553 0.1462119E+00 0.6169447E+00 0.1209627E+01 0.4532502E+01 0.1046767E-01 0.2193368E+00 -0.2844373E+00 -0.6510056E-01
115 0.543286 -2.762816 -1.846690 0.1169118E+00 0.4882745E+00 0.7264035E+00 0.3944993E+01 0.4342898E-02 0.1616391E+00 -0.2012095E+00 -0.3957044E-01
116 -0.864731 -1.975778 -3.020678 0.1457544E+00 0.5707000E+00 0.1106726E+01 0.4874250E+01 0.6518609E-01 0.2110223E+00 -0.2793696E+00 -0.6834728E-01
119 0.527269 1.710958 -1.739623 0.4720072E-01 0.1922579E+00 0.8909262E-01 0.2209581E+01 0.1147107E-01 0.4974337E-01 -0.5142227E-01 -0.1678904E-02
120 -0.527239 1.700887 1.772931 0.4292258E-01 0.1810171E+00 0.7628328E-01 0.2003104E+01 0.1986983E-01 0.4527767E-01 -0.4530108E-01 -0.2340820E-04
122 -0.482741 -0.470140 -0.477101 0.1883209E+00 0.5229677E+00 0.1417820E+01 0.8152721E+01 0.3158530E-02 0.2648117E+00 -0.3988814E+00 -0.1340698E+00
124 -0.000793 0.029629 2.903350 0.5378143E-02 0.2158110E-01 0.6431588E-03 0.5271410E+00 0.2759093E+01 0.4070862E-02 -0.2746449E-02 0.1324413E-02
126 0.047335 0.016250 -2.900106 0.5446194E-02 0.2189510E-01 0.6558941E-03 0.5305849E+00 0.3289434E+01 0.4133233E-02 -0.2792692E-02 0.1340541E-02
127 -0.480909 0.464058 0.478339 0.1885375E+00 0.5232937E+00 0.1421126E+01 0.8163266E+01 0.2609418E-02 0.2652067E+00 -0.3995900E+00 -0.1343833E+00
128 0.866739 -1.952130 3.012262 0.1475841E+00 0.5805503E+00 0.1158054E+01 0.4892219E+01 0.4371671E-01 0.2150992E+00 -0.2850608E+00 -0.6996160E-01
129 -0.059179 -3.147022 3.242267 0.2523768E+00 0.9204408E+00 0.3442754E+01 0.7545701E+01 0.1321623E-02 0.4427972E+00 -0.6554843E+00 -0.2126870E+00
130 0.059738 -3.157133 -3.256330 0.2419910E+00 0.8638421E+00 0.3100901E+01 0.7496251E+01 0.2551113E-03 0.4137894E+00 -0.6116183E+00 -0.1978289E+00
132 -0.566537 1.770703 -2.790736 0.1476478E+00 0.6217094E+00 0.1232541E+01 0.4571628E+01 0.1052776E-01 0.2220442E+00 -0.2886611E+00 -0.6661690E-01
133 0.572598 -1.793803 -2.805770 0.1383990E+00 0.5837987E+00 0.1056780E+01 0.4370909E+01 0.2034598E-01 0.2036219E+00 -0.2612942E+00 -0.5767224E-01
135 0.533863 -1.710662 1.738342 0.4877252E-01 0.1993398E+00 0.9678881E-01 0.2250667E+01 0.1169109E-01 0.5191694E-01 -0.5399893E-01 -0.2081996E-02
136 2.891185 0.039410 -0.022668 0.5345020E-02 0.2152648E-01 0.6252458E-03 0.5230649E+00 0.4297496E+01 0.4056903E-02 -0.2732186E-02 0.1324717E-02
138 0.552912 2.748587 1.845717 0.1189278E+00 0.4963291E+00 0.7538449E+00 0.3993152E+01 0.4019211E-02 0.1653014E+00 -0.2065205E+00 -0.4121913E-01
139 -0.069437 3.157204 -3.240974 0.2528488E+00 0.9187092E+00 0.3445981E+01 0.7583502E+01 0.1212892E-02 0.4434112E+00 -0.6571452E+00 -0.2137339E+00
140 0.072748 3.145632 3.255681 0.2414654E+00 0.8620784E+00 0.3086670E+01 0.7484414E+01 0.1246971E-02 0.4125194E+00 -0.6095192E+00 -0.1969998E+00
142 0.461231 -0.480398 0.466327 0.1865871E+00 0.5156614E+00 0.1385179E+01 0.8141752E+01 0.3088223E-02 0.2608764E+00 -0.3928374E+00 -0.1319610E+00
143 0.460772 0.468572 -0.466316 0.1850915E+00 0.5098540E+00 0.1358284E+01 0.8124777E+01 0.5728612E-03 0.2575778E+00 -0.3876920E+00 -0.1301143E+00
144 0.851981 -2.964801 2.018236 0.1372898E+00 0.5398020E+00 0.9880042E+00 0.4664182E+01 0.3117224E-01 0.1948726E+00 -0.2547948E+00 -0.5992213E-01
147 0.861242 1.959302 -3.004615 0.1416021E+00 0.5588086E+00 0.1059970E+01 0.4743869E+01 0.3594654E-01 0.2035896E+00 -0.2674770E+00 -0.6388740E-01
148 0.843611 2.971014 -2.015808 0.1361067E+00 0.5359284E+00 0.9699781E+00 0.4630618E+01 0.2967328E-01 0.1927247E+00 -0.2514673E+00 -0.5874263E-01
150 1.699250 -1.751261 0.518727 0.4878001E-01 0.1990589E+00 0.9678289E-01 0.2254420E+01 0.1460250E-01 0.5187491E-01 -0.5398510E-01 -0.2110192E-02
153 1.742401 0.539945 -1.709174 0.4664663E-01 0.1900963E+00 0.8655936E-01 0.2191156E+01 0.1291527E-01 0.4903816E-01 -0.5055225E-01 -0.1514084E-02
154 1.959576 -3.003464 0.861871 0.1442061E+00 0.5674681E+00 0.1100535E+01 0.4815532E+01 0.4065272E-01 0.2084389E+00 -0.2750108E+00 -0.6657187E-01
155 1.768156 -2.799490 -0.577981 0.1563303E+00 0.6555631E+00 0.1388645E+01 0.4768742E+01 0.1673146E-01 0.2395193E+00 -0.3151479E+00 -0.7562855E-01
156 2.032775 -0.840303 2.975911 0.1260162E+00 0.4911114E+00 0.8012817E+00 0.4444374E+01 0.3880775E-01 0.1727970E+00 -0.2228162E+00 -0.5001917E-01
157 1.959859 3.006750 -0.866601 0.1463256E+00 0.5764157E+00 0.1136881E+01 0.4857481E+01 0.4121158E-01 0.2127329E+00 -0.2813620E+00 -0.6862903E-01
158 1.771622 2.793722 0.569734 0.1533143E+00 0.6429930E+00 0.1331250E+01 0.4706644E+01 0.1590028E-01 0.2332630E+00 -0.3057777E+00 -0.7251472E-01
159 1.859516 0.547606 2.768632 0.1144317E+00 0.4750884E+00 0.6901300E+00 0.3912154E+01 0.7364779E-02 0.1566239E+00 -0.1944756E+00 -0.3785175E-01
160 2.013825 0.847673 -2.975743 0.1413661E+00 0.5568322E+00 0.1054654E+01 0.4747492E+01 0.3343166E-01 0.2029535E+00 -0.2666990E+00 -0.6374549E-01
161 1.836469 -0.555644 -2.762099 0.1332852E+00 0.5585407E+00 0.9850854E+00 0.4290700E+01 0.1270905E-01 0.1929456E+00 -0.2462559E+00 -0.5331039E-01
162 2.747384 -1.825368 -0.560342 0.1383900E+00 0.5824988E+00 0.1074003E+01 0.4380187E+01 0.7736645E-02 0.2033937E+00 -0.2611627E+00 -0.5776901E-01
163 2.753469 1.833244 0.563064 0.1340903E+00 0.5617502E+00 0.9985403E+00 0.4309225E+01 0.1244208E-01 0.1944878E+00 -0.2485381E+00 -0.5405031E-01
164 3.025329 -0.870094 1.971801 0.1450899E+00 0.5688366E+00 0.1096922E+01 0.4853120E+01 0.6210817E-01 0.2098324E+00 -0.2774557E+00 -0.6762329E-01
165 2.787446 -0.562729 -1.778800 0.1429245E+00 0.6027545E+00 0.1151507E+01 0.4466670E+01 0.1001808E-01 0.2126385E+00 -0.2745883E+00 -0.6194985E-01
168 2.805338 0.563494 1.796232 0.1369042E+00 0.5771859E+00 0.1031200E+01 0.4341687E+01 0.1928524E-01 0.2006127E+00 -0.2569289E+00 -0.5631620E-01
169 3.008354 0.866169 -1.958573 0.1492651E+00 0.5884777E+00 0.1188044E+01 0.4918287E+01 0.4310448E-01 0.2186755E+00 -0.2902316E+00 -0.7155610E-01
170 2.968836 -2.017380 0.837676 0.1270893E+00 0.4998334E+00 0.8353941E+00 0.4428970E+01 0.2153444E-01 0.1755450E+00 -0.2261317E+00 -0.5058669E-01
171 1.766151 -0.548428 1.712642 0.4093409E-01 0.1728401E+00 0.6803183E-01 0.1938403E+01 0.1063129E-01 0.4276641E-01 -0.4232281E-01 0.4436026E-03
172 3.151751 3.243893 0.067378 0.2525573E+00 0.9183836E+00 0.3440066E+01 0.7571620E+01 0.2094958E-02 0.4427994E+00 -0.6560029E+00 -0.2132035E+00
173 3.244580 -0.053192 -3.160830 0.2531045E+00 0.9189530E+00 0.3451737E+01 0.7594276E+01 0.1256819E-02 0.4439414E+00 -0.6581446E+00 -0.2142032E+00
174 3.265846 0.049244 3.158023 0.2425077E+00 0.8615764E+00 0.3103933E+01 0.7542732E+01 0.1131744E-02 0.4143727E+00 -0.6133513E+00 -0.1989786E+00
175 3.148836 -3.238977 -0.077818 0.2522698E+00 0.9197904E+00 0.3438902E+01 0.7545702E+01 0.1822830E-02 0.4424844E+00 -0.6550212E+00 -0.2125368E+00
176 -2.968875 -2.037758 -0.851953 0.1243309E+00 0.4834859E+00 0.7772231E+00 0.4414292E+01 0.3786634E-01 0.1695080E+00 -0.2181445E+00 -0.4863651E-01
177 -2.758648 -1.848201 0.538500 0.1166085E+00 0.4867727E+00 0.7220015E+00 0.3940070E+01 0.4261910E-02 0.1610420E+00 -0.2003909E+00 -0.3934887E-01
178 -1.821519 0.550134 -2.747807 0.1332090E+00 0.5593460E+00 0.9860151E+00 0.4280444E+01 0.9425437E-02 0.1929847E+00 -0.2461329E+00 -0.5314822E-01
179 -0.562171 2.760858 -1.833634 0.1408213E+00 0.5906871E+00 0.1110850E+01 0.4446682E+01 0.9242530E-02 0.2078894E+00 -0.2681071E+00 -0.6021764E-01
180 0.582737 1.784957 2.816060 0.1491411E+00 0.6244949E+00 0.1233138E+01 0.4628210E+01 0.2825058E-01 0.2245114E+00 -0.2928990E+00 -0.6838764E-01
181 2.968206 2.010646 -0.836633 0.1328925E+00 0.5234873E+00 0.9205103E+00 0.4555554E+01 0.2611364E-01 0.1866135E+00 -0.2423552E+00 -0.5574168E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.124214 -1.126141 1.091698 0.5353315E-02 0.2072872E-01 0.1553610E-03 0.5446013E+00 -0.8533610E-01 0.3925157E-02 -0.2668134E-02 0.1257023E-02
71 -1.115186 1.128520 -1.091565 0.5273530E-02 0.2045509E-01 0.1517312E-03 0.5382461E+00 -0.1110033E+00 0.3867926E-02 -0.2622080E-02 0.1245846E-02
82 -2.325719 0.003825 0.001118 0.4792823E-02 0.1943969E-01 0.1825674E-03 0.4829581E+00 -0.3302165E+00 0.3631138E-02 -0.2402354E-02 0.1228784E-02
106 -0.041343 -2.327488 -0.035690 0.4699905E-02 0.1916587E-01 0.1769610E-03 0.4741324E+00 -0.3842330E+00 0.3572944E-02 -0.2354420E-02 0.1218524E-02
111 -0.039385 2.321981 0.020994 0.4638516E-02 0.1893265E-01 0.1719335E-03 0.4695696E+00 -0.3727414E+00 0.3525867E-02 -0.2318571E-02 0.1207296E-02
117 0.039661 0.001210 2.326168 0.4669331E-02 0.1906040E-01 0.1749543E-03 0.4715985E+00 -0.3251792E+00 0.3551268E-02 -0.2337437E-02 0.1213831E-02
118 0.017964 -0.015419 -2.324113 0.4735302E-02 0.1939503E-01 0.1803567E-03 0.4744263E+00 -0.3013227E+00 0.3615902E-02 -0.2383046E-02 0.1232856E-02
131 1.104747 1.090966 1.132959 0.5065270E-02 0.1964711E-01 0.1407225E-03 0.5239849E+00 -0.5574423E-01 0.3703469E-02 -0.2495159E-02 0.1208310E-02
137 1.088068 -1.114938 -1.123772 0.5194609E-02 0.2022426E-01 0.1483290E-03 0.5308787E+00 -0.6882719E-01 0.3818070E-02 -0.2580074E-02 0.1237995E-02
152 2.319177 0.002470 0.017814 0.4662038E-02 0.1911206E-01 0.1753640E-03 0.4690999E+00 -0.2879817E+00 0.3558905E-02 -0.2339794E-02 0.1219111E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 135 1 13 2.378111 2.379834 30
2 114 1 24 1.921445 1.921873 25
3 107 1 26 1.954872 1.955289 25
4 128 1 33 1.930382 1.931058 28
5 144 1 39 1.959272 1.959943 25
6 129 1 41 1.724766 1.724771 22
7 113 2 14 2.410853 2.412493 27
8 133 2 21 1.918761 1.919315 27
9 115 2 28 1.987886 1.988465 26
10 116 2 36 1.911091 1.911890 25
11 105 2 37 1.990151 1.991003 25
12 130 2 42 1.713668 1.713682 23
13 119 3 15 2.392558 2.394225 27
14 132 3 23 1.917917 1.918348 27
15 179 3 25 1.937230 1.937654 25
16 147 3 34 1.946198 1.946888 24
17 148 3 40 1.962390 1.963070 26
18 139 3 43 1.724141 1.724146 23
19 120 4 16 2.410056 2.411764 31
20 180 4 22 1.890005 1.890578 25
21 138 4 27 1.981109 1.981645 30
22 110 4 35 1.920676 1.921491 25
23 112 4 38 2.020943 2.021724 26
24 140 4 44 1.714528 1.714542 24
25 150 5 13 2.377846 2.379522 27
26 162 5 18 1.943639 1.944001 24
27 155 5 28 1.896186 1.896635 25
28 170 5 29 1.990055 1.990719 26
29 154 5 39 1.939469 1.940158 24
30 175 5 45 1.724946 1.724950 21
31 103 6 15 2.388763 2.390434 27
32 163 6 20 1.956548 1.956941 26
33 158 6 27 1.903608 1.904076 27
34 181 6 31 1.971807 1.972488 25
35 157 6 40 1.933336 1.934006 25
36 172 6 46 1.724555 1.724560 22
37 63 7 16 2.417067 2.418694 32
38 78 7 19 2.002913 2.003554 29
39 96 7 25 1.938401 1.938965 26
40 79 7 32 1.969520 1.970349 25
41 97 7 38 1.895717 1.896461 26
42 64 7 47 1.713955 1.713968 22
43 94 8 14 2.412081 2.413647 27
44 177 8 17 1.989063 1.989643 25
45 92 8 26 1.925539 1.926098 25
46 176 8 30 1.976196 1.977051 25
47 91 8 37 1.915765 1.916545 24
48 75 8 48 1.713843 1.713857 23
49 74 9 14 2.364308 2.366041 30
50 70 9 19 1.888512 1.888953 28
51 178 9 23 1.958953 1.959308 25
52 58 9 30 1.928234 1.928907 28
53 101 9 36 1.999208 1.999894 25
54 69 9 49 1.726136 1.726140 23
55 87 10 16 2.367471 2.369213 30
56 67 10 17 1.897254 1.897708 27
57 57 10 24 1.955039 1.955397 27
58 72 10 32 1.930367 1.931047 26
59 60 10 35 1.988128 1.988795 28
60 68 10 50 1.725839 1.725843 22
61 171 11 13 2.430700 2.432210 27
62 168 11 20 1.923080 1.923648 25
63 159 11 22 1.997107 1.997740 24
64 164 11 29 1.912442 1.913220 24
65 156 11 33 1.970251 1.971106 25
66 174 11 51 1.712941 1.712953 21
67 153 12 15 2.397185 2.398908 27
68 165 12 18 1.930331 1.930761 26
69 161 12 21 1.958908 1.959320 25
70 169 12 31 1.925374 1.926046 26
71 160 12 34 1.947138 1.947810 25
72 173 12 52 1.723755 1.723759 21
73 142 13 53 1.696542 1.696546 25
74 122 14 53 1.692634 1.692638 24
75 143 15 53 1.699952 1.699953 23
76 127 16 53 1.692141 1.692144 24
77 66 17 19 3.255081 3.264198 35
78 136 18 20 3.268492 3.278683 35
79 126 21 23 3.258286 3.268233 35
80 124 22 24 3.262294 3.271297 35

Timing

Factor
Cpu 214484.50
System 392.35
Elapsed 215852.17


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