GENERAL INFO

Title: /AsMoW As01Mo08W04O40-1H-iso-160767648
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115654
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo8O40W4
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 0.75
System 0.06
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.05
Elapsed 2.00

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 2.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.55

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.08
Elapsed 4.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -371.6031 eV
Kinetic Energy 410.8656 eV
Coulomb (Steric+OrbInt) Energy -133.5975 eV
XC Energy -345.7922 eV
Solvation -5.0298 eV
Total Bonding Energy -445.1569 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000085131
Orthogonalized Fragments: 0.00041256630974
SCF: 0.00022109287228

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
-4.09339749 6.93983211 -1.51170950 8.19770934

Quadrupole moment

XX YY ZZ XY XZ YZ
3.87691585 -29.28762075 8.61672929 18.33216527 -17.41694577 -22.20908113

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.971971 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.979 41.193 227.322 317.494
Internal Energy (kcal.mol-1): 0.889 0.889 129.442 131.219
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.372 230.334
G (kJ.mol-1 // kcal.mol-1) -42795.7 // -10228.4

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.062977 -2.538510 2.591446
Mo 0.197211 2.499211 -2.673791
Mo 2.544704 -2.626064 0.170055
Mo 2.521892 2.564012 -0.108783
Mo -2.530442 2.535491 0.058560
Mo -2.539398 -2.599732 -0.109238
Mo 2.558538 -0.113241 2.548057
Mo 2.624819 0.042230 -2.504289
W -0.086272 -2.536878 -2.558392
W -0.134654 2.531513 2.552654
W -2.551653 -0.143603 -2.540740
W -2.595406 0.111121 2.537677
O 0.965060 -0.978824 0.977294
O -0.976010 -0.984627 -0.989488
O 0.980725 0.971301 -1.004935
O -0.997843 0.983416 0.942953
O -2.977096 -1.200077 1.174674
O 3.054833 -1.160836 -1.163658
O -3.037467 1.105281 -1.092908
O 2.989846 1.177283 1.122636
O 1.147527 -1.122247 -3.009049
O 1.148502 1.157467 2.982123
O -1.187221 1.151621 -2.950045
O -1.168275 -1.164782 3.024450
O -1.233776 2.987705 -1.110349
O -1.121124 -3.038652 1.160956
O 1.099216 3.002585 1.146923
O 1.185911 -2.978399 -1.169697
O 3.430609 -1.500149 1.486048
O -3.407087 -1.551459 -1.506005
O 3.378703 1.570803 -1.568899
O -3.416695 1.490871 1.499639
O 1.543772 -1.525204 3.400207
O 1.521146 1.526819 -3.502888
O -1.519946 1.467871 3.414179
O -1.523412 -1.520093 -3.419500
O -1.474528 -3.424908 -1.522588
O -1.574486 3.368009 1.525386
O 1.542954 -3.436819 1.541133
O 1.428350 3.421528 -1.533050
O -0.221645 -3.732977 3.783002
O 0.238190 -3.724341 -3.762211
O -0.231591 3.716934 -3.799888
O 0.161244 3.738555 3.743884
O 3.747707 -3.793672 -0.171300
O 3.682020 3.786980 0.190139
O -3.881415 3.784979 -0.239937
O -3.712350 -3.803089 0.207780
O -3.771366 0.193844 -3.708005
O -3.800309 -0.204032 3.724638
O 3.757910 0.224139 3.720869
O 3.791328 -0.243511 -3.725223
As 0.011624 -0.003366 -0.018934
H -3.795751 4.452525 -0.957271

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.062977 -2.538510 2.591446 0.1240647E+06
2 0.197211 2.499211 -2.673791 0.1240647E+06
3 2.544704 -2.626064 0.170055 0.1240648E+06
4 2.521892 2.564012 -0.108783 0.1240647E+06
5 -2.530442 2.535491 0.058560 0.1240648E+06
6 -2.539398 -2.599732 -0.109238 0.1240647E+06
7 2.558538 -0.113241 2.548057 0.1240647E+06
8 2.624819 0.042230 -2.504289 0.1240647E+06
9 -0.086272 -2.536878 -2.558392 0.4361414E+07
10 -0.134654 2.531513 2.552654 0.4361414E+07
11 -2.551653 -0.143603 -2.540740 0.4361414E+07
12 -2.595406 0.111121 2.537677 0.4361414E+07
13 0.965060 -0.978824 0.977294 0.3190436E+03
14 -0.976010 -0.984627 -0.989488 0.3190103E+03
15 0.980725 0.971301 -1.004935 0.3190389E+03
16 -0.997843 0.983416 0.942953 0.3190252E+03
17 -2.977096 -1.200077 1.174674 0.3189494E+03
18 3.054833 -1.160836 -1.163658 0.3190687E+03
19 -3.037467 1.105281 -1.092908 0.3189959E+03
20 2.989846 1.177283 1.122636 0.3190310E+03
21 1.147527 -1.122247 -3.009049 0.3189477E+03
22 1.148502 1.157467 2.982123 0.3189531E+03
23 -1.187221 1.151621 -2.950045 0.3189270E+03
24 -1.168275 -1.164782 3.024450 0.3189774E+03
25 -1.233776 2.987705 -1.110349 0.3192166E+03
26 -1.121124 -3.038652 1.160956 0.3190270E+03
27 1.099216 3.002585 1.146923 0.3189561E+03
28 1.185911 -2.978399 -1.169697 0.3189432E+03
29 3.430609 -1.500149 1.486048 0.3191325E+03
30 -3.407087 -1.551459 -1.506005 0.3190649E+03
31 3.378703 1.570803 -1.568899 0.3191277E+03
32 -3.416695 1.490871 1.499639 0.3190879E+03
33 1.543772 -1.525204 3.400207 0.3191360E+03
34 1.521146 1.526819 -3.502888 0.3191916E+03
35 -1.519946 1.467871 3.414179 0.3189882E+03
36 -1.523412 -1.520093 -3.419500 0.3189997E+03
37 -1.474528 -3.424908 -1.522588 0.3190628E+03
38 -1.574486 3.368009 1.525386 0.3190792E+03
39 1.542954 -3.436819 1.541133 0.3191527E+03
40 1.428350 3.421528 -1.533050 0.3191300E+03
41 -0.221645 -3.732977 3.783002 0.3195752E+03
42 0.238190 -3.724341 -3.762211 0.3194241E+03
43 -0.231591 3.716934 -3.799888 0.3195708E+03
44 0.161244 3.738555 3.743884 0.3194285E+03
45 3.747707 -3.793672 -0.171300 0.3195767E+03
46 3.682020 3.786980 0.190139 0.3195716E+03
47 -3.881415 3.784979 -0.239937 0.3188085E+03
48 -3.712350 -3.803089 0.207780 0.3195756E+03
49 -3.771366 0.193844 -3.708005 0.3194300E+03
50 -3.800309 -0.204032 3.724638 0.3194339E+03
51 3.757910 0.224139 3.720869 0.3195762E+03
52 3.791328 -0.243511 -3.725223 0.3195675E+03
53 0.011624 -0.003366 -0.018934 0.4276079E+05
54 -3.795751 4.452525 -0.957271 0.4453651E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 1.694757 -0.564020 -0.533239 0.8292145E-02 0.3169266E-01 0.8329569E-03 0.7386396E+00 -0.1491444E+01 0.6257505E-02 -0.4591843E-02 0.1665661E-02
56 -1.782631 1.727344 -1.707337 0.1226134E-01 0.6138649E-01 0.2561647E-02 0.7318750E+00 -0.1280965E+01 0.1210305E-01 -0.8859477E-02 0.3243572E-02
57 -2.910763 0.111206 0.189968 0.5572152E-02 0.2322056E-01 0.6245155E-03 0.5197312E+00 -0.3390856E+01 0.4372946E-02 -0.2940751E-02 0.1432195E-02
58 -1.679264 0.492329 -0.538998 0.9035702E-02 0.3602438E-01 0.1013177E-02 0.7498133E+00 -0.1421853E+01 0.7129545E-02 -0.5252995E-02 0.1876550E-02
59 -0.539724 -1.688619 0.511556 0.8505200E-02 0.3308048E-01 0.8836441E-03 0.7382140E+00 -0.1459665E+01 0.6530932E-02 -0.4791746E-02 0.1739187E-02
64 -0.510000 1.676221 -0.600933 0.8352117E-02 0.3340963E-01 0.9200167E-03 0.7091463E+00 -0.1482582E+01 0.6555451E-02 -0.4758495E-02 0.1796956E-02
67 -2.158057 -1.408737 -1.072807 0.2825876E-01 0.1141846E+00 0.1736165E-01 0.1582198E+01 -0.3505606E+01 0.2655838E-01 -0.2457061E-01 0.1987776E-02
70 -2.186129 1.205234 1.217070 0.2920870E-01 0.1218723E+00 0.2216639E-01 0.1566374E+01 -0.1335839E+02 0.2826611E-01 -0.2606415E-01 0.2201959E-02
73 -2.908309 -0.257631 -0.177143 0.5456965E-02 0.2298490E-01 0.5399504E-03 0.5070947E+00 -0.1989440E+01 0.4316464E-02 -0.2886702E-02 0.1429762E-02
76 -1.278841 1.174248 2.151720 0.2834152E-01 0.1146454E+00 0.1915766E-01 0.1583539E+01 -0.7355499E+01 0.2667195E-01 -0.2468256E-01 0.1989390E-02
77 1.779568 -1.722959 -1.749346 0.1200057E-01 0.6003310E-01 0.2413219E-02 0.7220357E+00 -0.1261446E+01 0.1181160E-01 -0.8614929E-02 0.3196673E-02
80 0.515914 0.548149 1.642947 0.8827486E-02 0.3399258E-01 0.9466832E-03 0.7643473E+00 -0.1476702E+01 0.6748019E-02 -0.4997893E-02 0.1750126E-02
81 -0.163270 -0.138832 -2.859843 0.5465449E-02 0.2235042E-01 0.5784542E-03 0.5228421E+00 -0.3680770E+01 0.4211976E-02 -0.2836347E-02 0.1375629E-02
83 1.728661 1.745650 1.718191 0.1208499E-01 0.6110371E-01 0.2481434E-02 0.7177218E+00 -0.1248353E+01 0.1201126E-01 -0.8746598E-02 0.3264665E-02
86 -1.175869 2.156568 1.299084 0.2991232E-01 0.1233534E+00 0.2208206E-01 0.1610196E+01 -0.7099834E+01 0.2883487E-01 -0.2683139E-01 0.2003485E-02
88 0.205505 -2.887166 0.176744 0.5129879E-02 0.2113063E-01 0.4853750E-03 0.4975987E+00 -0.2499358E+01 0.3959879E-02 -0.2637101E-02 0.1322779E-02
90 -0.563448 -0.519067 1.668640 0.8287232E-02 0.3203473E-01 0.8237400E-03 0.7300308E+00 -0.1452608E+01 0.6313553E-02 -0.4618423E-02 0.1695130E-02
91 -1.721281 -1.783993 1.756399 0.1215624E-01 0.6141564E-01 0.2511634E-02 0.7211071E+00 -0.1250130E+01 0.1208124E-01 -0.8808575E-02 0.3272668E-02
92 -1.660301 -0.552783 0.521893 0.8589861E-02 0.3351779E-01 0.9066814E-03 0.7407096E+00 -0.1458811E+01 0.6620755E-02 -0.4862062E-02 0.1758693E-02
102 -0.126867 -2.896516 -0.154808 0.5149270E-02 0.2112667E-01 0.5057508E-03 0.5008314E+00 -0.2986754E+01 0.3961982E-02 -0.2642297E-02 0.1319685E-02
103 1.415549 1.055874 -2.225440 0.2476929E-01 0.9605963E-01 0.1156922E-01 0.1509830E+01 -0.2739886E+01 0.2205301E-01 -0.2009112E-01 0.1961896E-02
104 -1.363538 -2.177894 -1.081342 0.2827429E-01 0.1142926E+00 0.1757360E-01 0.1582150E+01 -0.3688706E+01 0.2658328E-01 -0.2459340E-01 0.1989880E-02
106 -1.178329 -1.282301 -2.181548 0.2965832E-01 0.1208645E+00 0.2112967E-01 0.1620162E+01 -0.6642524E+01 0.2830326E-01 -0.2639039E-01 0.1912871E-02
109 2.165022 1.133973 -1.357704 0.2841970E-01 0.1167198E+00 0.2008140E-01 0.1562553E+01 -0.9977849E+01 0.2705250E-01 -0.2492505E-01 0.2127448E-02
110 -0.527871 0.534521 -1.653611 0.9320807E-02 0.3648640E-01 0.1102856E-02 0.7796590E+00 -0.1490857E+01 0.7266356E-02 -0.5411112E-02 0.1855244E-02
111 1.318061 2.173180 -1.131826 0.2802139E-01 0.1143397E+00 0.1847054E-01 0.1557994E+01 -0.5390877E+01 0.2647913E-01 -0.2437335E-01 0.2105784E-02
112 2.924051 -0.189426 0.173879 0.5102711E-02 0.2103846E-01 0.4552147E-03 0.4953750E+00 -0.2018564E+01 0.3940658E-02 -0.2621699E-02 0.1318958E-02
117 2.169539 -1.305036 1.146898 0.2701212E-01 0.1103808E+00 0.1793380E-01 0.1518159E+01 -0.1025077E+02 0.2537912E-01 -0.2316304E-01 0.2216082E-02
118 0.179595 -0.192927 2.875632 0.5106930E-02 0.2121057E-01 0.4742718E-03 0.4920328E+00 -0.2211495E+01 0.3969941E-02 -0.2637239E-02 0.1332702E-02
120 0.151956 2.923272 -0.226200 0.5080900E-02 0.2145611E-01 0.4450483E-03 0.4822770E+00 -0.1766279E+01 0.4007176E-02 -0.2650325E-02 0.1356851E-02
121 0.200044 0.224113 -2.867302 0.5363839E-02 0.2216672E-01 0.4963212E-03 0.5109415E+00 -0.1957682E+01 0.4166366E-02 -0.2791052E-02 0.1375314E-02
123 0.551057 -1.656267 -0.543362 0.8935281E-02 0.3463762E-01 0.9892735E-03 0.7654418E+00 -0.1484454E+01 0.6877648E-02 -0.5095892E-02 0.1781757E-02
124 0.527803 1.659456 0.500833 0.8990929E-02 0.3466638E-01 0.9883890E-03 0.7727618E+00 -0.1481710E+01 0.6893932E-02 -0.5121270E-02 0.1772663E-02
128 0.529864 -0.531219 -1.671863 0.9283404E-02 0.3607661E-01 0.1062342E-02 0.7832485E+00 -0.1472434E+01 0.7190141E-02 -0.5361130E-02 0.1829011E-02
136 1.658135 0.532054 0.529598 0.8902402E-02 0.3406222E-01 0.9715642E-03 0.7736042E+00 -0.1504371E+01 0.6774982E-02 -0.5034409E-02 0.1740574E-02
141 1.094795 -1.360057 2.167725 0.2751670E-01 0.1118583E+00 0.1767908E-01 0.1545037E+01 -0.5360360E+01 0.2584410E-01 -0.2372363E-01 0.2120476E-02
142 1.086558 -2.182637 1.384609 0.2589813E-01 0.1031706E+00 0.1440784E-01 0.1514158E+01 -0.3856801E+01 0.2370412E-01 -0.2161560E-01 0.2088524E-02
154 2.896633 0.164190 -0.177937 0.5208575E-02 0.2126196E-01 0.5325505E-03 0.5072337E+00 -0.4051451E+01 0.3993026E-02 -0.2670562E-02 0.1322464E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -3.167337 -3.243993 0.059732 0.2443700E+00 0.8686050E+00 0.3156848E+01 0.7577698E+01 0.5992341E-03 0.4190186E+00 -0.6208859E+00 -0.2018673E+00
62 -1.738324 1.728628 0.493395 0.4905341E-01 0.2002473E+00 0.9780339E-01 0.2262014E+01 0.1126770E-01 0.5224797E-01 -0.5443412E-01 -0.2186146E-02
65 -3.224335 3.208195 -0.123111 0.1630552E+00 0.6185012E+00 0.1399178E+01 0.5422054E+01 0.1272963E+00 0.2428146E+00 -0.3310040E+00 -0.8818934E-01
66 -2.976125 -2.033075 -0.846158 0.1323068E+00 0.5182386E+00 0.8963374E+00 0.4567939E+01 0.4732199E-01 0.1850099E+00 -0.2404601E+00 -0.5545022E-01
68 -3.018882 0.846420 1.976381 0.1542997E+00 0.6106196E+00 0.1285793E+01 0.5009382E+01 0.6527888E-01 0.2292211E+00 -0.3057872E+00 -0.7656616E-01
69 -2.914092 -0.002657 0.078054 0.5586851E-02 0.2267004E-01 0.7123228E-03 0.5346949E+00 0.2836042E+01 0.4283405E-02 -0.2899300E-02 0.1384105E-02
71 -2.972731 1.968123 0.818207 0.1209434E+00 0.4725432E+00 0.7291664E+00 0.4313287E+01 0.1243519E-01 0.1636828E+00 -0.2092298E+00 -0.4554700E-01
72 -2.752829 -1.857069 0.566896 0.1283112E+00 0.5419762E+00 0.8995999E+00 0.4150245E+01 0.8101272E-02 0.1840516E+00 -0.2326092E+00 -0.4855756E-01
74 -2.988371 -0.890660 -1.977367 0.1423087E+00 0.5590178E+00 0.1069401E+01 0.4781600E+01 0.3544480E-01 0.2045446E+00 -0.2693348E+00 -0.6479017E-01
75 -2.781805 -0.586904 1.808305 0.1433683E+00 0.6035369E+00 0.1157077E+01 0.4483990E+01 0.1307089E-01 0.2133500E+00 -0.2758158E+00 -0.6246581E-01
79 0.844304 -1.992483 2.995851 0.1268753E+00 0.4943413E+00 0.8151471E+00 0.4465615E+01 0.4276558E-01 0.1743710E+00 -0.2251566E+00 -0.5078565E-01
82 -2.790609 0.521118 -1.769376 0.1290225E+00 0.5344703E+00 0.9094741E+00 0.4247488E+01 0.1602599E-01 0.1836682E+00 -0.2337188E+00 -0.5005064E-01
84 -0.848712 -1.984118 -2.997002 0.1368288E+00 0.5400210E+00 0.9851120E+00 0.4636231E+01 0.3138718E-01 0.1943227E+00 -0.2536402E+00 -0.5931750E-01
87 -2.010106 0.831283 2.985947 0.1436041E+00 0.5661878E+00 0.1092733E+01 0.4792890E+01 0.3183874E-01 0.2074345E+00 -0.2733220E+00 -0.6588750E-01
89 -1.723847 -1.757947 -0.541248 0.4257884E-01 0.1804171E+00 0.7496480E-01 0.1983011E+01 0.9841125E-02 0.4497656E-01 -0.4484885E-01 0.1277103E-03
94 -2.010699 2.950063 0.836356 0.1370652E+00 0.5252401E+00 0.9472584E+00 0.4780431E+01 0.4043870E-01 0.1921598E+00 -0.2530095E+00 -0.6084974E-01
95 -1.820481 0.545485 -2.742979 0.1445695E+00 0.6127617E+00 0.1186953E+01 0.4478330E+01 0.8680210E-02 0.2164665E+00 -0.2797426E+00 -0.6327607E-01
96 -1.759302 0.538851 1.704503 0.4441510E-01 0.1789573E+00 0.7594818E-01 0.2144939E+01 0.1495383E-01 0.4582006E-01 -0.4690081E-01 -0.1080745E-02
98 0.574670 1.702117 -1.800538 0.4437506E-01 0.1885635E+00 0.8333805E-01 0.2032608E+01 0.2264907E-01 0.4739708E-01 -0.4765328E-01 -0.2561969E-03
99 -1.963655 -3.013739 -0.853701 0.1315567E+00 0.5142434E+00 0.8840468E+00 0.4560012E+01 0.4529318E-01 0.1834137E+00 -0.2382666E+00 -0.5485288E-01
101 -1.786969 -2.811971 0.560906 0.1272338E+00 0.5295785E+00 0.8703994E+00 0.4188133E+01 0.9942910E-02 0.1806774E+00 -0.2289603E+00 -0.4828284E-01
105 0.839928 -2.989416 2.026014 0.1100169E+00 0.4303220E+00 0.5991930E+00 0.4045001E+01 0.2344491E-01 0.1442476E+00 -0.1809146E+00 -0.3666704E-01
107 -1.833734 2.755926 -0.564020 0.1867804E+00 0.7750301E+00 0.1990192E+01 0.5426422E+01 0.1790545E-01 0.3044067E+00 -0.4150559E+00 -0.1106492E+00
108 -0.898473 2.960161 1.996660 0.1378565E+00 0.5461297E+00 0.1006146E+01 0.4641901E+01 0.5092369E-01 0.1966500E+00 -0.2567675E+00 -0.6011752E-01
113 -0.824517 -2.990433 -1.995646 0.1418393E+00 0.5578314E+00 0.1061964E+01 0.4765456E+01 0.3678242E-01 0.2037353E+00 -0.2680127E+00 -0.6427741E-01
114 -0.562220 -2.784895 1.830558 0.1376263E+00 0.5735166E+00 0.1033169E+01 0.4407948E+01 0.1203881E-01 0.2009207E+00 -0.2584623E+00 -0.5754159E-01
116 -0.522239 -1.722592 -1.736579 0.4878234E-01 0.1986989E+00 0.9626973E-01 0.2258684E+01 0.1244656E-01 0.5181639E-01 -0.5395807E-01 -0.2141677E-02
119 -0.547786 2.737483 -1.855635 0.7371765E-01 0.3018923E+00 0.2600118E+00 0.2958332E+01 0.2505275E-01 0.8752778E-01 -0.9958249E-01 -0.1205471E-01
122 -0.589791 -1.808690 2.802522 0.1468209E+00 0.6223119E+00 0.1209838E+01 0.4524650E+01 0.2410768E-01 0.2210413E+00 -0.2865046E+00 -0.6546333E-01
125 -0.463857 -0.474889 -0.486956 0.1862311E+00 0.5174574E+00 0.1387598E+01 0.8087707E+01 0.1902109E-02 0.2606197E+00 -0.3918751E+00 -0.1312554E+00
127 0.571913 -1.779820 -2.780835 0.1432113E+00 0.5991118E+00 0.1145978E+01 0.4508865E+01 0.1255812E-01 0.2124068E+00 -0.2750355E+00 -0.6262879E-01
129 -0.533266 1.786561 -2.800905 0.1274283E+00 0.5351977E+00 0.8831819E+00 0.4154722E+01 0.1393660E-01 0.1818495E+00 -0.2298996E+00 -0.4805010E-01
130 -0.557262 1.721049 1.710383 0.4720010E-01 0.1913089E+00 0.8866855E-01 0.2220494E+01 0.1287849E-01 0.4958482E-01 -0.5134242E-01 -0.1757603E-02
131 1.727118 -0.535112 1.727168 0.4411353E-01 0.1861045E+00 0.8138463E-01 0.2039276E+01 0.8907374E-02 0.4683069E-01 -0.4713525E-01 -0.3045581E-03
132 0.088782 -3.180115 -3.210553 0.2544614E+00 0.9264542E+00 0.3499226E+01 0.7600214E+01 0.2018515E-02 0.4477944E+00 -0.6639753E+00 -0.2161809E+00
133 0.021592 -2.897816 -0.008330 0.5173686E-02 0.2069405E-01 0.5851940E-03 0.5153487E+00 0.2972699E+01 0.3893369E-02 -0.2613225E-02 0.1280144E-02
134 -0.088254 -3.178230 3.229232 0.2437501E+00 0.8683800E+00 0.3146451E+01 0.7547641E+01 0.1016431E-02 0.4178225E+00 -0.6185501E+00 -0.2007275E+00
135 0.504854 -1.724575 1.749474 0.4214110E-01 0.1759405E+00 0.7239767E-01 0.1998744E+01 0.1900226E-01 0.4397592E-01 -0.4396671E-01 0.9209744E-05
137 -0.032300 3.151164 -3.275704 0.2422253E+00 0.8706891E+00 0.3121408E+01 0.7449309E+01 0.2585998E-02 0.4153662E+00 -0.6130601E+00 -0.1976939E+00
138 0.025034 3.185405 3.197951 0.2546420E+00 0.9253205E+00 0.3502034E+01 0.7618529E+01 0.1481840E-02 0.4479527E+00 -0.6645752E+00 -0.2166225E+00
139 0.478016 0.466603 -0.494513 0.1887637E+00 0.5247696E+00 0.1424313E+01 0.8156588E+01 0.1722580E-02 0.2658087E+00 -0.4004249E+00 -0.1346163E+00
140 0.547359 1.795160 2.765647 0.1438169E+00 0.6047087E+00 0.1165725E+01 0.4498664E+01 0.1029462E-01 0.2141340E+00 -0.2770908E+00 -0.6295682E-01
143 0.589512 -2.756437 -1.814770 0.1415195E+00 0.5961124E+00 0.1128784E+01 0.4442684E+01 0.1095550E-01 0.2096995E+00 -0.2703709E+00 -0.6067142E-01
144 0.900955 1.973013 -3.097699 0.1744762E+00 0.6682736E+00 0.1612418E+01 0.5617623E+01 0.7440330E-01 0.2678001E+00 -0.3685319E+00 -0.1007317E+00
145 0.844915 2.968584 -2.055210 0.1449800E+00 0.5562255E+00 0.1077318E+01 0.4956885E+01 0.5368749E-01 0.2075853E+00 -0.2761143E+00 -0.6852896E-01
146 0.522723 2.765719 1.800108 0.1438740E+00 0.6030069E+00 0.1161554E+01 0.4514345E+01 0.1172393E-01 0.2139253E+00 -0.2770990E+00 -0.6317363E-01
147 1.767420 0.498712 -1.721723 0.4307160E-01 0.1794398E+00 0.7600682E-01 0.2032416E+01 0.3486003E-01 0.4510232E-01 -0.4534469E-01 -0.2423667E-03
148 1.716701 1.732599 -0.546862 0.4511224E-01 0.1900541E+00 0.8555125E-01 0.2072812E+01 0.9155779E-02 0.4809011E-01 -0.4866670E-01 -0.5765915E-03
150 1.825020 -2.793114 -0.537741 0.1309215E+00 0.5525567E+00 0.9391353E+00 0.4209731E+01 0.1418394E-01 0.1890143E+00 -0.2398893E+00 -0.5087508E-01
151 1.721606 -1.766002 0.561677 0.4182313E-01 0.1764023E+00 0.7172791E-01 0.1968504E+01 0.1032493E-01 0.4386909E-01 -0.4363759E-01 0.2314984E-03
152 1.933922 2.992638 -0.859863 0.1202549E+00 0.4661447E+00 0.7219288E+00 0.4331086E+01 0.3735016E-01 0.1618122E+00 -0.2070881E+00 -0.4527598E-01
153 1.766902 2.778030 0.552583 0.1288979E+00 0.5438792E+00 0.9078045E+00 0.4167291E+01 0.4916050E-02 0.1850842E+00 -0.2341985E+00 -0.4911435E-01
155 -0.058004 -0.031554 -2.869159 0.5476131E-02 0.2193676E-01 0.6517268E-03 0.5344375E+00 0.3224784E+01 0.4144620E-02 -0.2805049E-02 0.1339571E-02
156 1.811210 0.557585 2.758889 0.1289136E+00 0.5446273E+00 0.9091271E+00 0.4162413E+01 0.1172823E-01 0.1852280E+00 -0.2342993E+00 -0.4907122E-01
157 2.033015 0.819279 -3.005155 0.9083160E-01 0.3552205E+00 0.3912425E+00 0.3560493E+01 0.1017664E-01 0.1119017E+00 -0.1349984E+00 -0.2309662E-01
158 2.002373 -3.036358 0.896298 0.1567316E+00 0.6137814E+00 0.1300458E+01 0.5115172E+01 0.6878666E-01 0.2331135E+00 -0.3127816E+00 -0.7966811E-01
159 2.795651 -1.852072 -0.528416 0.1010674E+00 0.4208303E+00 0.5287650E+00 0.3590801E+01 0.1162823E-01 0.1331016E+00 -0.1609957E+00 -0.2789406E-01
160 2.834428 -0.598631 -1.790663 0.1643180E+00 0.6857660E+00 0.1519056E+01 0.4953505E+01 0.3220207E-01 0.2558337E+00 -0.3402259E+00 -0.8439222E-01
161 2.997297 -0.844962 1.974454 0.1316485E+00 0.5141837E+00 0.8861848E+00 0.4565846E+01 0.4822384E-01 0.1835174E+00 -0.2384889E+00 -0.5497151E-01
162 3.248953 -0.109416 -3.158425 0.2427560E+00 0.8659433E+00 0.3120040E+01 0.7517504E+01 0.8587420E-03 0.4155627E+00 -0.6146396E+00 -0.1990769E+00
163 2.909044 0.068111 -0.082624 0.5216365E-02 0.2084461E-01 0.5924372E-03 0.5186798E+00 0.3525907E+01 0.3924589E-02 -0.2638024E-02 0.1286564E-02
164 3.200595 0.066570 3.175709 0.2436342E+00 0.8717559E+00 0.3152600E+01 0.7512459E+01 0.2637586E-03 0.4181689E+00 -0.6183988E+00 -0.2002299E+00
165 3.000563 0.850830 -1.999997 0.1349224E+00 0.5202559E+00 0.9243500E+00 0.4701137E+01 0.4945348E-01 0.1886174E+00 -0.2471708E+00 -0.5855344E-01
166 2.767682 0.565341 1.791980 0.1220440E+00 0.5092984E+00 0.7971901E+00 0.4062891E+01 0.5514018E-02 0.1711007E+00 -0.2148768E+00 -0.4377612E-01
167 3.188841 -3.250768 -0.012285 0.2437712E+00 0.8692182E+00 0.3148104E+01 0.7541455E+01 0.2159497E-02 0.4180017E+00 -0.6186989E+00 -0.2006972E+00
168 2.953139 2.026532 -0.877810 0.1287195E+00 0.5001208E+00 0.8397746E+00 0.4521463E+01 0.4569782E-01 0.1775734E+00 -0.2301165E+00 -0.5254317E-01
169 2.992879 -2.017018 0.861749 0.1342366E+00 0.5201029E+00 0.9187961E+00 0.4662749E+01 0.4415716E-01 0.1877300E+00 -0.2454343E+00 -0.5770431E-01
170 3.142837 3.218719 0.050068 0.2430968E+00 0.8703397E+00 0.3138726E+01 0.7497037E+01 0.1517667E-02 0.4169303E+00 -0.6162757E+00 -0.1993454E+00
171 -3.811215 4.304018 -0.800202 0.3265795E+00 -0.1783002E+01 0.6304733E+01 -0.5985624E+01 0.1292258E-02 0.1475155E+00 -0.7407815E+00 -0.5932660E+00
172 -3.248226 -0.059162 3.180808 0.2553252E+00 0.9245859E+00 0.3515548E+01 0.7658708E+01 0.1855425E-02 0.4491449E+00 -0.6671433E+00 -0.2179984E+00
173 -3.212257 0.038506 -3.172889 0.2544630E+00 0.9303320E+00 0.3511263E+01 0.7568613E+01 0.3132160E-02 0.4484438E+00 -0.6643046E+00 -0.2158608E+00
174 -1.725668 -0.553286 -1.726399 0.5027080E-01 0.2062002E+00 0.1043243E+00 0.2288322E+01 0.1182567E-01 0.5402722E-01 -0.5650439E-01 -0.2477169E-02
175 -1.833143 -0.564807 2.780423 0.1276606E+00 0.5357090E+00 0.9002180E+00 0.4163378E+01 0.1718678E-01 0.1822165E+00 -0.2305057E+00 -0.4828921E-01
176 -1.992404 -0.876243 -2.990418 0.1477255E+00 0.5800375E+00 0.1159242E+01 0.4904366E+01 0.3998558E-01 0.2152028E+00 -0.2853961E+00 -0.7019338E-01
177 -0.871305 1.954040 2.991488 0.1409858E+00 0.5575421E+00 0.1051758E+01 0.4720208E+01 0.3379885E-01 0.2025785E+00 -0.2657714E+00 -0.6319294E-01
178 -0.474066 0.472116 0.442874 0.1819230E+00 0.4910437E+00 0.1282418E+01 0.8196702E+01 0.6434537E-02 0.2495464E+00 -0.3763319E+00 -0.1267855E+00
179 0.471302 -0.473446 0.461614 0.1898919E+00 0.5273419E+00 0.1440190E+01 0.8197821E+01 0.1951021E-02 0.2680176E+00 -0.4041997E+00 -0.1361821E+00
180 1.840211 -0.570216 -2.754684 0.1294039E+00 0.5384702E+00 0.9035158E+00 0.4236726E+01 0.5651450E-03 0.1848013E+00 -0.2349851E+00 -0.5018377E-01
181 2.009128 -0.857828 2.978222 0.1372651E+00 0.5344049E+00 0.9684869E+00 0.4709877E+01 0.5066142E-01 0.1939417E+00 -0.2542822E+00 -0.6034049E-01
182 2.750206 1.826793 0.543260 0.1411535E+00 0.5894197E+00 0.1092933E+01 0.4473781E+01 0.1814744E-01 0.2081089E+00 -0.2688628E+00 -0.6075396E-01
183 -2.778350 1.772176 -0.549910 0.1446351E+00 0.5958462E+00 0.1132880E+01 0.4608946E+01 0.1646684E-01 0.2137337E+00 -0.2785058E+00 -0.6477212E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.094137 -1.123721 1.111094 0.5021276E-02 0.1946919E-01 0.1393248E-03 0.5211413E+00 -0.1495820E+00 0.3667622E-02 -0.2467948E-02 0.1199674E-02
63 -1.105669 1.128820 -1.099346 0.5230446E-02 0.2077060E-01 0.1596431E-03 0.5228718E+00 -0.3609193E+00 0.3914283E-02 -0.2635914E-02 0.1278369E-02
78 -2.314740 -0.059014 0.003434 0.4755031E-02 0.1969296E-01 0.1815305E-03 0.4704978E+00 -0.3294995E+00 0.3668223E-02 -0.2413205E-02 0.1255018E-02
85 0.020034 2.338806 -0.093579 0.4537979E-02 0.1890299E-01 0.1755538E-03 0.4534403E+00 -0.5249933E+00 0.3507639E-02 -0.2289531E-02 0.1218109E-02
93 0.001122 -2.343642 -0.012510 0.4568519E-02 0.1857771E-01 0.1706158E-03 0.4665663E+00 -0.3129529E+00 0.3457441E-02 -0.2270454E-02 0.1186987E-02
97 -0.033135 0.003828 2.319605 0.4534003E-02 0.1835511E-01 0.1622540E-03 0.4662935E+00 -0.2951980E+00 0.3415804E-02 -0.2242831E-02 0.1172973E-02
100 1.168441 -1.105865 -1.093475 0.5216053E-02 0.2015052E-01 0.1479246E-03 0.5364923E+00 -0.1421858E+00 0.3808862E-02 -0.2580093E-02 0.1228768E-02
115 1.106054 1.108566 1.097876 0.5285106E-02 0.2038138E-01 0.1507750E-03 0.5421704E+00 -0.3691388E-01 0.3857321E-02 -0.2619297E-02 0.1238024E-02
126 0.000056 0.013809 -2.336982 0.4884666E-02 0.1996325E-01 0.2009340E-03 0.4854078E+00 -0.3350648E+00 0.3730972E-02 -0.2471131E-02 0.1259841E-02
149 2.339292 -0.038252 0.005466 0.4516450E-02 0.1822941E-01 0.1625190E-03 0.4664832E+00 -0.4214443E+00 0.3392556E-02 -0.2227760E-02 0.1164796E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 135 1 13 2.419063 2.420742 31
2 122 1 24 1.894888 1.895356 25
3 114 1 26 1.923158 1.923682 25
4 79 1 33 1.968156 1.969024 27
5 105 1 39 2.024956 2.025754 24
6 134 1 41 1.711013 1.711024 24
7 116 2 14 2.379617 2.381231 27
8 127 2 21 1.930423 1.930900 25
9 143 2 28 1.934390 1.934795 27
10 84 2 36 1.959778 1.960471 27
11 113 2 37 1.946469 1.947146 25
12 132 2 42 1.721780 1.721785 26
13 98 3 15 2.394469 2.396472 27
14 129 3 23 1.951658 1.952215 24
15 119 3 25 2.175017 2.175626 27
16 144 3 34 1.840041 1.840531 24
17 145 3 40 1.915114 1.915910 27
18 137 3 43 1.713130 1.713150 22
19 130 4 16 2.394335 2.395995 31
20 140 4 22 1.928454 1.928865 28
21 146 4 27 1.928840 1.929280 28
22 177 4 35 1.947458 1.948154 25
23 108 4 38 1.956558 1.957040 25
24 138 4 44 1.721491 1.721497 23
25 151 5 13 2.420808 2.422550 31
26 159 5 18 2.045951 2.046482 27
27 150 5 28 1.940461 1.941019 27
28 169 5 29 1.945341 1.946150 26
29 158 5 39 1.881670 1.882325 25
30 167 5 45 1.710862 1.710875 20
31 148 6 15 2.390609 2.392409 32
32 182 6 20 1.912691 1.913239 26
33 153 6 27 1.947601 1.948091 28
34 168 6 31 1.962786 1.963604 25
35 152 6 40 1.989900 1.990884 27
36 170 6 46 1.711988 1.712000 22
37 62 7 16 2.353709 2.355101 30
38 183 7 19 1.904849 1.905547 25
39 107 7 25 1.803383 1.804251 23
40 71 7 32 1.988312 1.989646 26
41 94 7 38 1.938690 1.939806 28
42 65 7 47 1.864256 1.865821 26
43 89 8 14 2.414040 2.415614 30
44 72 8 17 1.949114 1.949609 26
45 101 8 26 1.953854 1.954447 25
46 66 8 30 1.950056 1.950894 28
47 99 8 37 1.952542 1.953404 25
48 60 8 48 1.710083 1.710094 22
49 174 9 14 2.365661 2.367344 27
50 82 9 19 1.972801 1.973331 27
51 95 9 23 1.925308 1.925731 25
52 74 9 30 1.945379 1.946072 28
53 176 9 36 1.929825 1.930465 25
54 173 9 49 1.721650 1.721653 22
55 96 10 16 2.419969 2.421491 27
56 75 10 17 1.929431 1.929881 28
57 175 10 24 1.975241 1.975631 26
58 68 10 32 1.912002 1.912373 28
59 87 10 35 1.940525 1.941205 28
60 172 10 50 1.720462 1.720468 22
61 131 11 13 2.399104 2.401002 31
62 166 11 20 1.970610 1.971193 27
63 156 11 22 1.947129 1.947643 25
64 161 11 29 1.952404 1.953257 28
65 181 11 33 1.936375 1.937138 25
66 164 11 51 1.711084 1.711095 22
67 147 12 15 2.411282 2.412861 32
68 160 12 18 1.851910 1.852401 24
69 180 12 21 1.947610 1.948070 24
70 165 12 31 1.944179 1.945021 27
71 157 12 34 2.102213 2.103087 29
72 162 12 52 1.712621 1.712634 25
73 179 13 53 1.689091 1.689095 25
74 125 14 53 1.697135 1.697140 23
75 139 15 53 1.691547 1.691553 28
76 178 16 53 1.708212 1.708218 22
77 69 17 19 3.234230 3.243572 35
78 163 18 20 3.270805 3.286555 35
79 155 21 23 3.259602 3.271466 35
80 133 26 28 3.279936 3.289367 35
81 171 47 54 0.983628 0.983896 21

Timing

Factor
Cpu 288987.20
System 696.67
Elapsed 291201.07


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