GENERAL INFO

Title: /AsMoW As01Mo07W05O40-0H-iso-16130522
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115663
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo7O40W5
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 1.00
System 0.06
Elapsed 1.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.05
Elapsed 1.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.1681 eV
Kinetic Energy 414.5590 eV
Coulomb (Steric+OrbInt) Energy -123.1994 eV
XC Energy -355.4338 eV
Solvation -10.3132 eV
Total Bonding Energy -448.5555 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082833
Orthogonalized Fragments: 0.00055164582806
SCF: 0.00026098580738

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
0.20190802 2.71447891 -0.92716506 2.87555171

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.80007077 -0.37281558 -6.80105731 0.86418822 3.41049275 1.93588255

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.739299 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.090 41.283 226.215 316.589
Internal Energy (kcal.mol-1): 0.889 0.889 123.556 125.334
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.944 228.906
G (kJ.mol-1 // kcal.mol-1) -43147.1 // -10312.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.092876 -2.487569 2.594700
W 2.497132 -2.618408 0.113147
W -2.500574 -2.624202 -0.136137
W -2.603776 -0.105024 -2.481672
W 2.603122 -0.113546 2.488664
Mo -0.085474 -2.489078 -2.625859
Mo 0.143157 2.486171 -2.651410
Mo -0.147986 2.487391 2.669073
Mo 2.461372 2.633175 -0.071388
Mo -2.465527 2.634327 0.095723
Mo -2.646543 0.091915 2.478968
Mo 2.659425 0.115508 -2.483557
O 0.975727 -0.978067 0.966988
O -0.992552 -0.971095 -0.966846
O 0.982436 0.979016 -0.984987
O -0.976798 0.985895 0.992242
O -3.024313 -1.193271 1.147063
O 3.019354 -1.197523 -1.152919
O -3.004705 1.155436 -1.113283
O 3.000333 1.155545 1.111814
O 1.165656 -1.139817 -3.006745
O 1.190262 1.156129 2.994181
O -1.185467 1.137550 -2.998006
O -1.154620 -1.119090 3.003087
O -1.133048 3.010468 -1.174464
O -1.142999 -2.996775 1.173657
O 1.133651 3.029820 1.173307
O 1.141058 -3.012862 -1.161450
O 3.417463 -1.534709 1.477269
O -3.425422 -1.543680 -1.480570
O 3.420183 1.538704 -1.528051
O -3.407376 1.542140 1.526339
O 1.539001 -1.480572 3.402188
O 1.533370 1.481538 -3.451956
O -1.538479 1.503742 3.455723
O -1.552917 -1.499163 -3.400861
O -1.496042 -3.426040 -1.526533
O -1.494729 3.426187 1.556550
O 1.492828 -3.411087 1.540652
O 1.503285 3.410638 -1.562273
O -0.217976 -3.673064 3.808936
O 0.221116 -3.681623 -3.819648
O -0.195025 3.676413 -3.839015
O 0.193921 3.684926 3.848690
O 3.684986 -3.829869 -0.197930
O 3.672282 3.814045 0.220491
O -3.670051 3.817677 -0.210807
O -3.687403 -3.832631 0.191456
O -3.816218 0.211005 -3.668538
O -3.821789 -0.222998 3.688519
O 3.818236 0.207568 3.670204
O 3.831452 -0.211945 -3.692646
As -0.005975 0.020179 -0.001979

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.092876 -2.487569 2.594700 0.4361414E+07
2 2.497132 -2.618408 0.113147 0.4361414E+07
3 -2.500574 -2.624202 -0.136137 0.4361414E+07
4 -2.603776 -0.105024 -2.481672 0.4361414E+07
5 2.603122 -0.113546 2.488664 0.4361414E+07
6 -0.085474 -2.489078 -2.625859 0.1240648E+06
7 0.143157 2.486171 -2.651410 0.1240648E+06
8 -0.147986 2.487391 2.669073 0.1240648E+06
9 2.461372 2.633175 -0.071388 0.1240648E+06
10 -2.465527 2.634327 0.095723 0.1240648E+06
11 -2.646543 0.091915 2.478968 0.1240648E+06
12 2.659425 0.115508 -2.483557 0.1240648E+06
13 0.975727 -0.978067 0.966988 0.3190045E+03
14 -0.992552 -0.971095 -0.966846 0.3190152E+03
15 0.982436 0.979016 -0.984987 0.3190409E+03
16 -0.976798 0.985895 0.992242 0.3190403E+03
17 -3.024313 -1.193271 1.147063 0.3189696E+03
18 3.019354 -1.197523 -1.152919 0.3189586E+03
19 -3.004705 1.155436 -1.113283 0.3189454E+03
20 3.000333 1.155545 1.111814 0.3189409E+03
21 1.165656 -1.139817 -3.006745 0.3190413E+03
22 1.190262 1.156129 2.994181 0.3189516E+03
23 -1.185467 1.137550 -2.998006 0.3189518E+03
24 -1.154620 -1.119090 3.003087 0.3189427E+03
25 -1.133048 3.010468 -1.174464 0.3190422E+03
26 -1.142999 -2.996775 1.173657 0.3188708E+03
27 1.133651 3.029820 1.173307 0.3190583E+03
28 1.141058 -3.012862 -1.161450 0.3189417E+03
29 3.417463 -1.534709 1.477269 0.3189806E+03
30 -3.425422 -1.543680 -1.480570 0.3189823E+03
31 3.420183 1.538704 -1.528051 0.3191548E+03
32 -3.407376 1.542140 1.526339 0.3191400E+03
33 1.539001 -1.480572 3.402188 0.3189786E+03
34 1.533370 1.481538 -3.451956 0.3191358E+03
35 -1.538479 1.503742 3.455723 0.3191478E+03
36 -1.552917 -1.499163 -3.400861 0.3190546E+03
37 -1.496042 -3.426040 -1.526533 0.3190485E+03
38 -1.494729 3.426187 1.556550 0.3191225E+03
39 1.492828 -3.411087 1.540652 0.3189822E+03
40 1.503285 3.410638 -1.562273 0.3191207E+03
41 -0.217976 -3.673064 3.808936 0.3193971E+03
42 0.221116 -3.681623 -3.819648 0.3195434E+03
43 -0.195025 3.676413 -3.839015 0.3195501E+03
44 0.193921 3.684926 3.848690 0.3195481E+03
45 3.684986 -3.829869 -0.197930 0.3194000E+03
46 3.672282 3.814045 0.220491 0.3195429E+03
47 -3.670051 3.817677 -0.210807 0.3195442E+03
48 -3.687403 -3.832631 0.191456 0.3194007E+03
49 -3.816218 0.211005 -3.668538 0.3193990E+03
50 -3.821789 -0.222998 3.688519 0.3195448E+03
51 3.818236 0.207568 3.670204 0.3193998E+03
52 3.831452 -0.211945 -3.692646 0.3195468E+03
53 -0.005975 0.020179 -0.001979 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.664817 0.548607 -0.507963 0.9180424E-02 0.3547761E-01 0.1032166E-02 0.7818019E+00 -0.1477969E+01 0.7068621E-02 -0.5267839E-02 0.1800782E-02
55 -1.039669 -2.160820 -1.425111 0.2690692E-01 0.1065530E+00 0.1430328E-01 0.1562503E+01 -0.2776931E+01 0.2469590E-01 -0.2275353E-01 0.1942362E-02
57 0.509871 -1.667688 -0.545531 0.8578589E-02 0.3357455E-01 0.9002087E-03 0.7378410E+00 -0.1446544E+01 0.6627953E-02 -0.4862269E-02 0.1765684E-02
58 -2.181786 -1.288206 -1.161054 0.2928945E-01 0.1196195E+00 0.2071921E-01 0.1603233E+01 -0.6909643E+01 0.2792732E-01 -0.2594978E-01 0.1977543E-02
60 -2.905391 -0.153185 -0.115255 0.5435594E-02 0.2217556E-01 0.5868134E-03 0.5221760E+00 -0.4582510E+01 0.4178408E-02 -0.2812926E-02 0.1365482E-02
61 -1.743537 1.749623 -1.731683 0.1194768E-01 0.5984721E-01 0.2385909E-02 0.7189658E+00 -0.1252359E+01 0.1176737E-01 -0.8572943E-02 0.3194430E-02
63 0.544978 0.540178 1.663664 0.8726215E-02 0.3393156E-01 0.9366299E-03 0.7511372E+00 -0.1468066E+01 0.6717229E-02 -0.4951568E-02 0.1765661E-02
65 -2.906930 0.183768 0.213010 0.5346579E-02 0.2218803E-01 0.5206161E-03 0.5077162E+00 -0.2194714E+01 0.4167390E-02 -0.2787771E-02 0.1379619E-02
66 -1.753937 -1.734268 1.751201 0.1212933E-01 0.6095211E-01 0.2471375E-02 0.7239123E+00 -0.1248161E+01 0.1199718E-01 -0.8756341E-02 0.3240843E-02
67 -0.528716 -0.517718 1.662707 0.8973270E-02 0.3492524E-01 0.9877599E-03 0.7645249E+00 -0.1463174E+01 0.6933425E-02 -0.5135538E-02 0.1797886E-02
77 0.529667 1.685241 0.543854 0.8636819E-02 0.3310325E-01 0.9089473E-03 0.7568310E+00 -0.1492264E+01 0.6561107E-02 -0.4846401E-02 0.1714706E-02
78 -1.685121 -0.526905 0.548954 0.8517178E-02 0.3307450E-01 0.8795438E-03 0.7400812E+00 -0.1454677E+01 0.6532326E-02 -0.4796027E-02 0.1736299E-02
80 -0.170993 -2.902702 -0.172185 0.5346683E-02 0.2206125E-01 0.5323619E-03 0.5106504E+00 -0.2474183E+01 0.4146275E-02 -0.2777237E-02 0.1369038E-02
81 -0.178744 2.913262 0.188260 0.5267714E-02 0.2173977E-01 0.5139732E-03 0.5055085E+00 -0.2433616E+01 0.4081197E-02 -0.2727451E-02 0.1353746E-02
84 -0.177473 0.205062 2.893155 0.5301946E-02 0.2194814E-01 0.5102555E-03 0.5061442E+00 -0.2233003E+01 0.4120895E-02 -0.2754755E-02 0.1366140E-02
88 -0.145012 -0.137526 -2.890696 0.5249197E-02 0.2156040E-01 0.5511640E-03 0.5067313E+00 -0.4268429E+01 0.4048623E-02 -0.2707145E-02 0.1341478E-02
91 -1.103022 -1.350585 -2.161678 0.2808144E-01 0.1134805E+00 0.1769918E-01 0.1575400E+01 -0.4218302E+01 0.2636246E-01 -0.2435480E-01 0.2007658E-02
92 1.747383 -1.750999 -1.755180 0.1196391E-01 0.6003440E-01 0.2399255E-02 0.7183480E+00 -0.1248899E+01 0.1180263E-01 -0.8596666E-02 0.3205967E-02
93 -0.533794 -1.657512 0.532234 0.8812976E-02 0.3466719E-01 0.9508626E-03 0.7474214E+00 -0.1436397E+01 0.6857489E-02 -0.5048182E-02 0.1809307E-02
96 -0.531318 1.673931 -0.542837 0.8830627E-02 0.3370537E-01 0.9535693E-03 0.7713176E+00 -0.1507361E+01 0.6700793E-02 -0.4975244E-02 0.1725550E-02
98 -2.164991 1.408104 1.080701 0.2738473E-01 0.1101002E+00 0.1642450E-01 0.1557181E+01 -0.3806455E+01 0.2549361E-01 -0.2346218E-01 0.2031436E-02
101 -0.539249 0.545862 -1.660816 0.8869227E-02 0.3426385E-01 0.9638907E-03 0.7642814E+00 -0.1479370E+01 0.6801776E-02 -0.5037589E-02 0.1764186E-02
102 0.129290 -0.093039 2.890467 0.5384464E-02 0.2189730E-01 0.5919436E-03 0.5205473E+00 -0.7716509E+01 0.4124490E-02 -0.2774656E-02 0.1349834E-02
103 -1.408989 1.068395 2.191293 0.2621128E-01 0.1041145E+00 0.1428647E-01 0.1530790E+01 -0.3317755E+01 0.2399314E-01 -0.2195766E-01 0.2035483E-02
106 -1.104491 2.176490 1.380767 0.2750663E-01 0.1116752E+00 0.1768498E-01 0.1546626E+01 -0.5483515E+01 0.2580919E-01 -0.2369958E-01 0.2109608E-02
112 0.177622 2.909379 -0.184630 0.5278311E-02 0.2176546E-01 0.5223822E-03 0.5066059E+00 -0.2580056E+01 0.4087015E-02 -0.2732664E-02 0.1354350E-02
121 0.525584 -0.531980 -1.669859 0.8596610E-02 0.3324973E-01 0.9089372E-03 0.7476593E+00 -0.1481292E+01 0.6577433E-02 -0.4842434E-02 0.1735000E-02
122 0.173419 0.174113 -2.898936 0.5194425E-02 0.2144934E-01 0.4963893E-03 0.5005279E+00 -0.2376586E+01 0.4022223E-02 -0.2682111E-02 0.1340112E-02
124 1.152559 -2.168590 1.297719 0.2903755E-01 0.1182443E+00 0.2024402E-01 0.1598698E+01 -0.6838505E+01 0.2758391E-01 -0.2560676E-01 0.1977151E-02
128 0.123279 -2.896022 0.131579 0.5404427E-02 0.2204516E-01 0.5874754E-03 0.5202547E+00 -0.5266615E+01 0.4152072E-02 -0.2792855E-02 0.1359217E-02
137 1.680105 -0.535946 -0.542551 0.8410130E-02 0.3282849E-01 0.8606432E-03 0.7300739E+00 -0.1446840E+01 0.6470049E-02 -0.4732976E-02 0.1737073E-02
140 1.743676 1.763666 1.729638 0.1195799E-01 0.5978367E-01 0.2384575E-02 0.7207662E+00 -0.1254433E+01 0.1175936E-01 -0.8572810E-02 0.3186554E-02
147 1.396644 1.073065 -2.184668 0.2647188E-01 0.1057537E+00 0.1510448E-01 0.1532118E+01 -0.3770110E+01 0.2437676E-01 -0.2231508E-01 0.2061679E-02
148 1.659128 0.531102 0.520442 0.9090659E-02 0.3529001E-01 0.1012006E-02 0.7731913E+00 -0.1466999E+01 0.7018583E-02 -0.5214662E-02 0.1803921E-02
151 2.169329 -1.302914 1.144066 0.2896052E-01 0.1177941E+00 0.2004925E-01 0.1597718E+01 -0.6663316E+01 0.2747409E-01 -0.2549965E-01 0.1974433E-02
154 1.266435 -1.182531 2.160566 0.2930662E-01 0.1201781E+00 0.2120421E-01 0.1597341E+01 -0.8668484E+01 0.2802823E-01 -0.2601195E-01 0.2016282E-02
157 2.173426 1.419568 -1.061660 0.2673396E-01 0.1065395E+00 0.1490855E-01 0.1545995E+01 -0.3248958E+01 0.2461948E-01 -0.2260409E-01 0.2015393E-02
160 1.124248 2.168188 -1.359282 0.2773041E-01 0.1132932E+00 0.1862589E-01 0.1545265E+01 -0.7406914E+01 0.2617671E-01 -0.2403011E-01 0.2146600E-02
165 2.901870 0.175072 -0.210324 0.5297236E-02 0.2194299E-01 0.5140521E-03 0.5055136E+00 -0.2277531E+01 0.4119352E-02 -0.2752956E-02 0.1366396E-02
166 2.904369 -0.143382 0.101563 0.5373837E-02 0.2192397E-01 0.5818600E-03 0.5182047E+00 -0.5292771E+01 0.4127375E-02 -0.2773756E-02 0.1353618E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.021623 -0.871157 -1.937895 0.1453546E+00 0.5733105E+00 0.1122424E+01 0.4829897E+01 0.4245488E-01 0.2109280E+00 -0.2785284E+00 -0.6760041E-01
59 -0.481795 -0.456696 -0.466048 0.1855034E+00 0.5106416E+00 0.1361614E+01 0.8142356E+01 0.2135888E-02 0.2583497E+00 -0.3890389E+00 -0.1306893E+00
62 -3.110418 3.267195 -0.067157 0.2403978E+00 0.8630783E+00 0.3069859E+01 0.7420738E+01 0.2525133E-02 0.4107080E+00 -0.6056463E+00 -0.1949384E+00
64 -2.909897 -0.066112 -0.029764 0.5441262E-02 0.2185761E-01 0.6460430E-03 0.5306928E+00 0.4240803E+01 0.4126255E-02 -0.2788108E-02 0.1338148E-02
68 -3.274988 -0.075526 3.126701 0.2407322E+00 0.8616448E+00 0.3072133E+01 0.7450327E+01 0.9687521E-03 0.4110881E+00 -0.6067650E+00 -0.1956769E+00
69 -3.260203 0.065344 -3.124306 0.2516418E+00 0.9191741E+00 0.3425371E+01 0.7519459E+01 0.2508304E-02 0.4411829E+00 -0.6525722E+00 -0.2113893E+00
71 -2.799814 0.569009 -1.748451 0.1535471E+00 0.6436738E+00 0.1334058E+01 0.4713573E+01 0.1611577E-01 0.2336958E+00 -0.3064731E+00 -0.7277731E-01
72 -1.845066 0.553847 -2.740807 0.1346285E+00 0.5640793E+00 0.1007829E+01 0.4320177E+01 0.1160758E-01 0.1955516E+00 -0.2500835E+00 -0.5453182E-01
73 -3.027803 0.861787 1.964310 0.1522571E+00 0.5912834E+00 0.1209640E+01 0.5059569E+01 0.7045038E-01 0.2231989E+00 -0.2985769E+00 -0.7537802E-01
74 -3.143287 -3.278419 0.040634 0.2520846E+00 0.9187591E+00 0.3432875E+01 0.7544933E+01 0.1374996E-02 0.4419588E+00 -0.6542279E+00 -0.2122691E+00
75 -2.733284 1.850410 -0.538610 0.1180099E+00 0.4904400E+00 0.7384441E+00 0.3989251E+01 0.5234864E-02 0.1632603E+00 -0.2039107E+00 -0.4065034E-01
76 -2.941020 2.045382 0.844143 0.1089382E+00 0.4205735E+00 0.5787805E+00 0.4071349E+01 0.2264867E-01 0.1414415E+00 -0.1777396E+00 -0.3629811E-01
79 -2.826889 -0.590278 1.771750 0.1491317E+00 0.6277655E+00 0.1240630E+01 0.4603613E+01 0.2646981E-01 0.2250438E+00 -0.2931463E+00 -0.6810244E-01
82 -2.032965 -0.843481 -2.951689 0.1328402E+00 0.5208274E+00 0.9170592E+00 0.4575815E+01 0.2843353E-01 0.1861050E+00 -0.2420031E+00 -0.5589812E-01
85 -1.855991 -0.543224 2.738708 0.1160018E+00 0.4826624E+00 0.7117477E+00 0.3939229E+01 0.5702522E-02 0.1596653E+00 -0.1986650E+00 -0.3899970E-01
86 -1.759284 -0.528017 -1.687812 0.4923018E-01 0.2006076E+00 0.9864115E-01 0.2271529E+01 0.1177558E-01 0.5242150E-01 -0.5469111E-01 -0.2269611E-02
89 -1.953780 -3.034088 -0.878821 0.1620633E+00 0.6368295E+00 0.1417624E+01 0.5212721E+01 0.5615653E-01 0.2444555E+00 -0.3297037E+00 -0.8524814E-01
90 -1.774957 -2.805238 0.562658 0.1455824E+00 0.6140103E+00 0.1198412E+01 0.4521530E+01 0.1220210E-01 0.2180128E+00 -0.2825230E+00 -0.6451022E-01
94 -1.710592 -1.757955 -0.540551 0.4766028E-01 0.1945973E+00 0.9150929E-01 0.2218557E+01 0.1349949E-01 0.5042143E-01 -0.5219354E-01 -0.1772111E-02
97 -1.688116 1.774269 0.533609 0.4465640E-01 0.1870610E+00 0.8314674E-01 0.2070631E+01 0.1263040E-01 0.4731576E-01 -0.4786627E-01 -0.5505143E-03
99 -1.757078 2.813640 -0.579109 0.1534491E+00 0.6418908E+00 0.1308848E+01 0.4721636E+01 0.2936968E-01 0.2332641E+00 -0.3060555E+00 -0.7279139E-01
100 -1.942226 3.030529 0.870166 0.1412391E+00 0.5486403E+00 0.1028344E+01 0.4811169E+01 0.6106406E-01 0.2014234E+00 -0.2656868E+00 -0.6426336E-01
104 -1.776163 0.529106 1.702302 0.4323146E-01 0.1812524E+00 0.7711530E-01 0.2024553E+01 0.2801556E-01 0.4549853E-01 -0.4568396E-01 -0.1854314E-03
105 -0.825335 -2.961098 -2.032956 0.1118076E+00 0.4361546E+00 0.6168357E+00 0.4099762E+01 0.2338249E-01 0.1471978E+00 -0.1853570E+00 -0.3815919E-01
107 -0.886689 1.955946 3.065576 0.1591087E+00 0.6197970E+00 0.1336140E+01 0.5194217E+01 0.7576514E-01 0.2374395E+00 -0.3199297E+00 -0.8249025E-01
108 0.006637 2.916192 -0.005797 0.5321659E-02 0.2130320E-01 0.6315714E-03 0.5247028E+00 0.2470981E+01 0.4016278E-02 -0.2706755E-02 0.1309523E-02
109 -0.861930 -1.954992 -3.012948 0.1383048E+00 0.5389983E+00 0.9831110E+00 0.4728840E+01 0.5546629E-01 0.1960346E+00 -0.2573196E+00 -0.6128502E-01
110 -0.531329 -1.697761 -1.762266 0.4166375E-01 0.1747290E+00 0.7051991E-01 0.1974749E+01 0.1494494E-01 0.4349842E-01 -0.4331459E-01 0.1838349E-03
111 -0.574804 -1.754036 2.794784 0.1563348E+00 0.6545685E+00 0.1385027E+01 0.4776219E+01 0.1686059E-01 0.2393599E+00 -0.3150776E+00 -0.7571774E-01
113 -0.525647 2.744633 -1.870058 0.1079788E+00 0.4464277E+00 0.6055711E+00 0.3779431E+01 0.7987780E-02 0.1447064E+00 -0.1778059E+00 -0.3309947E-01
114 -0.853126 2.963437 2.067276 0.1225729E+00 0.4719984E+00 0.7485789E+00 0.4415673E+01 0.3424802E-01 0.1655077E+00 -0.2130158E+00 -0.4750808E-01
115 -0.550602 1.703990 1.793511 0.4402255E-01 0.1860605E+00 0.8129844E-01 0.2032751E+01 0.9400778E-02 0.4676903E-01 -0.4702294E-01 -0.2539061E-03
116 0.077055 -0.041746 2.892853 0.5385629E-02 0.2170018E-01 0.6236336E-03 0.5254650E+00 0.7428675E+01 0.4091809E-02 -0.2758572E-02 0.1333236E-02
119 -0.045544 -0.039489 -2.895929 0.5256835E-02 0.2118902E-01 0.6062435E-03 0.5168639E+00 0.4112607E+01 0.3987830E-02 -0.2678405E-02 0.1309425E-02
120 0.525622 -1.696612 1.742916 0.4766514E-01 0.1936995E+00 0.9098328E-01 0.2229219E+01 0.1247042E-01 0.5027486E-01 -0.5212485E-01 -0.1849982E-02
123 -0.473344 0.485726 0.477527 0.1885786E+00 0.5219574E+00 0.1415097E+01 0.8187139E+01 0.2325984E-03 0.2650486E+00 -0.3996079E+00 -0.1345593E+00
126 -0.559697 1.771192 -2.814839 0.1363469E+00 0.5746383E+00 0.1022411E+01 0.4331389E+01 0.1877849E-01 0.1994806E+00 -0.2553017E+00 -0.5582106E-01
127 0.044207 -2.900531 0.050389 0.5408571E-02 0.2174765E-01 0.6355191E-03 0.5280460E+00 0.5193336E+01 0.4103098E-02 -0.2769284E-02 0.1333814E-02
129 -0.562488 -2.743655 1.834709 0.1358602E+00 0.5714344E+00 0.1031947E+01 0.4329791E+01 0.1058131E-01 0.1983304E+00 -0.2538022E+00 -0.5547179E-01
130 -0.074734 -3.129596 3.252216 0.2521150E+00 0.9171913E+00 0.3427801E+01 0.7559349E+01 0.2235580E-02 0.4417556E+00 -0.6542134E+00 -0.2124578E+00
132 -0.037117 3.123308 -3.286474 0.2410287E+00 0.8651663E+00 0.3086709E+01 0.7435236E+01 0.7444516E-03 0.4122242E+00 -0.6081568E+00 -0.1959326E+00
133 1.754976 2.823788 0.591157 0.1599801E+00 0.6681843E+00 0.1431104E+01 0.4862133E+01 0.3232104E-01 0.2467307E+00 -0.3264154E+00 -0.7968467E-01
134 0.034334 3.128484 3.299752 0.2408203E+00 0.8646749E+00 0.3081497E+01 0.7428747E+01 0.8819776E-03 0.4117563E+00 -0.6073438E+00 -0.1955876E+00
136 0.466400 -0.460269 0.464188 0.1839350E+00 0.5049662E+00 0.1335063E+01 0.8118170E+01 0.4762433E-03 0.2549694E+00 -0.3836973E+00 -0.1287279E+00
138 1.688658 1.770661 -0.518389 0.4422502E-01 0.1845791E+00 0.8103030E-01 0.2064798E+01 0.1822731E-01 0.4664311E-01 -0.4714145E-01 -0.4983447E-03
139 0.470152 0.482202 -0.476119 0.1886974E+00 0.5220669E+00 0.1417228E+01 0.8194017E+01 0.4664589E-03 0.2652538E+00 -0.3999910E+00 -0.1347371E+00
141 0.077698 -3.127573 -3.264570 0.2412143E+00 0.8588357E+00 0.3072681E+01 0.7499657E+01 0.2433051E-02 0.4115131E+00 -0.6083174E+00 -0.1968042E+00
142 0.834405 -2.959109 2.022438 0.1299031E+00 0.5122288E+00 0.8769268E+00 0.4482447E+01 0.2294766E-01 0.1810398E+00 -0.2340223E+00 -0.5298255E-01
143 1.951063 -3.021876 0.874072 0.1524872E+00 0.6004530E+00 0.1243577E+01 0.4994856E+01 0.4666769E-01 0.2250412E+00 -0.2999691E+00 -0.7492793E-01
144 0.557742 -2.749034 -1.849339 0.1190716E+00 0.4961386E+00 0.7555388E+00 0.4002736E+01 0.6752868E-02 0.1654361E+00 -0.2068375E+00 -0.4140143E-01
145 0.551060 1.699758 -1.781542 0.4413380E-01 0.1862138E+00 0.8152030E-01 0.2039640E+01 0.9256607E-02 0.4686102E-01 -0.4716858E-01 -0.3075605E-03
146 0.560453 1.781631 2.821218 0.1394840E+00 0.5873973E+00 0.1073358E+01 0.4401041E+01 0.2210609E-01 0.2056145E+00 -0.2643797E+00 -0.5876520E-01
149 0.862633 -1.940796 3.004728 0.1445061E+00 0.5685384E+00 0.1105341E+01 0.4823146E+01 0.3996894E-01 0.2090124E+00 -0.2758902E+00 -0.6687779E-01
150 0.579723 -1.771841 -2.807448 0.1534553E+00 0.6407414E+00 0.1306855E+01 0.4730425E+01 0.2886481E-01 0.2330810E+00 -0.3059767E+00 -0.7289568E-01
152 0.522562 2.755803 1.878579 0.1022202E+00 0.4222761E+00 0.5370948E+00 0.3646793E+01 0.1016402E-01 0.1345441E+00 -0.1635191E+00 -0.2897505E-01
153 0.856312 2.954715 -2.061741 0.1257742E+00 0.4859229E+00 0.7942863E+00 0.4477462E+01 0.3893366E-01 0.1716414E+00 -0.2218020E+00 -0.5016064E-01
155 1.847779 0.559026 2.741816 0.1309606E+00 0.5493920E+00 0.9499022E+00 0.4236091E+01 0.1415172E-01 0.1885351E+00 -0.2397222E+00 -0.5118710E-01
158 0.880916 1.943613 -3.054221 0.1525795E+00 0.5951816E+00 0.1221078E+01 0.5044179E+01 0.7105247E-01 0.2242887E+00 -0.2997820E+00 -0.7549329E-01
159 1.770874 -2.810585 -0.568931 0.1537523E+00 0.6446841E+00 0.1338837E+01 0.4716670E+01 0.1730186E-01 0.2341458E+00 -0.3071205E+00 -0.7297476E-01
161 1.700778 -1.759461 0.530631 0.4689277E-01 0.1909913E+00 0.8769158E-01 0.2200102E+01 0.1329724E-01 0.4934023E-01 -0.5093263E-01 -0.1592403E-02
162 1.750996 -0.536234 1.691999 0.4758421E-01 0.1936209E+00 0.9062035E-01 0.2223817E+01 0.1243404E-01 0.5021087E-01 -0.5201652E-01 -0.1805652E-02
163 1.868591 -0.541594 -2.742292 0.1082658E+00 0.4480717E+00 0.6097144E+00 0.3782256E+01 0.9605089E-02 0.1452920E+00 -0.1785661E+00 -0.3327410E-01
164 2.024609 -0.838554 2.956030 0.1375026E+00 0.5407836E+00 0.9907438E+00 0.4667753E+01 0.3043752E-01 0.1953074E+00 -0.2554190E+00 -0.6011154E-01
167 1.784636 0.536720 -1.701283 0.4298347E-01 0.1808885E+00 0.7642920E-01 0.2009268E+01 0.2267960E-01 0.4529198E-01 -0.4536184E-01 -0.6985572E-04
168 2.052214 0.829947 -2.973611 0.1122808E+00 0.4340244E+00 0.6195894E+00 0.4148980E+01 0.2465524E-01 0.1473690E+00 -0.1862319E+00 -0.3886291E-01
169 2.759444 -1.859165 -0.556976 0.1283742E+00 0.5383775E+00 0.9102419E+00 0.4181405E+01 0.1441683E-01 0.1835285E+00 -0.2324627E+00 -0.4893415E-01
170 2.967576 -2.029819 0.835667 0.1333856E+00 0.5251167E+00 0.9278688E+00 0.4569535E+01 0.2524508E-01 0.1875003E+00 -0.2437213E+00 -0.5622108E-01
171 3.109776 3.264739 0.083534 0.2402858E+00 0.8616231E+00 0.3063886E+01 0.7427502E+01 0.2443184E-02 0.4102583E+00 -0.6051109E+00 -0.1948526E+00
172 2.829897 -0.580791 -1.777765 0.1436203E+00 0.6044662E+00 0.1143894E+01 0.4490219E+01 0.2423539E-01 0.2138354E+00 -0.2765543E+00 -0.6271887E-01
173 3.017768 -0.870603 1.938756 0.1493252E+00 0.5888416E+00 0.1189777E+01 0.4918545E+01 0.4428953E-01 0.2188171E+00 -0.2904238E+00 -0.7160670E-01
174 2.906725 -0.066508 0.025542 0.5377624E-02 0.2164363E-01 0.6299292E-03 0.5255336E+00 0.5028378E+01 0.4081207E-02 -0.2751507E-02 0.1329700E-02
175 3.261100 0.059687 3.128518 0.2522429E+00 0.9179874E+00 0.3432783E+01 0.7559178E+01 0.2051052E-02 0.4421325E+00 -0.6547681E+00 -0.2126356E+00
176 3.286089 -0.058904 -3.130992 0.2408243E+00 0.8622366E+00 0.3075294E+01 0.7449961E+01 0.1215275E-02 0.4113573E+00 -0.6071554E+00 -0.1957981E+00
177 2.944744 2.044241 -0.832920 0.1016770E+00 0.3941667E+00 0.4989526E+00 0.3872321E+01 0.1699302E-01 0.1292919E+00 -0.1600422E+00 -0.3075027E-01
178 -2.974537 -2.036396 -0.847987 0.1379368E+00 0.5415673E+00 0.9978410E+00 0.4685554E+01 0.2884300E-01 0.1959922E+00 -0.2565925E+00 -0.6060036E-01
179 -2.762914 -1.860843 0.542834 0.1225107E+00 0.5136683E+00 0.8212689E+00 0.4054031E+01 0.1541287E-01 0.1723792E+00 -0.2163413E+00 -0.4396212E-01
180 -2.049720 0.829807 2.972419 0.1054142E+00 0.4086600E+00 0.5406874E+00 0.3966581E+01 0.1903139E-01 0.1356510E+00 -0.1691369E+00 -0.3348596E-01
181 1.945202 3.021351 -0.861119 0.1376380E+00 0.5331171E+00 0.9697792E+00 0.4742648E+01 0.5588742E-01 0.1942023E+00 -0.2551253E+00 -0.6092302E-01
182 3.140434 -3.274406 -0.054702 0.2522840E+00 0.9171978E+00 0.3431678E+01 0.7567743E+01 0.2253613E-02 0.4420795E+00 -0.6548596E+00 -0.2127801E+00
183 2.729460 1.849204 0.549971 0.1229691E+00 0.5113342E+00 0.8087026E+00 0.4097966E+01 0.3016434E-02 0.1725320E+00 -0.2172304E+00 -0.4469841E-01
184 3.042103 0.871516 -1.966781 0.1596313E+00 0.6203070E+00 0.1341991E+01 0.5218388E+01 0.7465395E-01 0.2382596E+00 -0.3214425E+00 -0.8318286E-01
185 2.796732 0.564705 1.751718 0.1492188E+00 0.6247920E+00 0.1253240E+01 0.4630025E+01 0.1472773E-01 0.2246655E+00 -0.2931329E+00 -0.6846745E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
70 -1.103370 1.134722 -1.115657 0.5285247E-02 0.2039752E-01 0.1505134E-03 0.5417654E+00 -0.7424590E-01 0.3860031E-02 -0.2620683E-02 0.1239349E-02
83 -2.331767 0.006398 0.047288 0.4710024E-02 0.1922563E-01 0.1770188E-03 0.4743559E+00 -0.3354852E+00 0.3584264E-02 -0.2362119E-02 0.1222145E-02
87 -1.132887 -1.096330 1.100841 0.5153904E-02 0.2010836E-01 0.1462947E-03 0.5269835E+00 -0.3250279E-01 0.3792926E-02 -0.2558761E-02 0.1234164E-02
95 0.002550 2.336854 0.003730 0.4616054E-02 0.1872854E-01 0.1704945E-03 0.4708623E+00 -0.3591623E+00 0.3488864E-02 -0.2295592E-02 0.1193272E-02
117 0.000354 0.001633 -2.329825 0.4598409E-02 0.1875385E-01 0.1717981E-03 0.4672350E+00 -0.3314495E+00 0.3490744E-02 -0.2293025E-02 0.1197718E-02
118 0.012477 0.019978 2.324312 0.4700640E-02 0.1919249E-01 0.1777570E-03 0.4735983E+00 -0.3124481E+00 0.3577480E-02 -0.2356836E-02 0.1220644E-02
125 1.094291 1.139593 1.115203 0.5191509E-02 0.2009398E-01 0.1464249E-03 0.5337892E+00 -0.6055164E-01 0.3795912E-02 -0.2568328E-02 0.1227584E-02
131 -0.015295 -2.316731 -0.016696 0.4671895E-02 0.1912477E-01 0.1720941E-03 0.4704413E+00 -0.2878575E+00 0.3562339E-02 -0.2343487E-02 0.1218852E-02
135 1.116041 -1.103115 -1.112644 0.5015268E-02 0.1950463E-01 0.1384560E-03 0.5191574E+00 -0.8702376E-01 0.3672687E-02 -0.2469217E-02 0.1203470E-02
156 2.326913 -0.013764 -0.032415 0.4660169E-02 0.1904661E-01 0.1732149E-03 0.4703975E+00 -0.3106249E+00 0.3547746E-02 -0.2333840E-02 0.1213906E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.389031 2.390702 30
2 111 1 24 1.896249 1.896720 27
3 129 1 26 1.950907 1.951267 27
4 149 1 33 1.938391 1.939083 26
5 142 1 39 1.980850 1.981527 27
6 130 1 41 1.725224 1.725228 23
7 110 2 14 2.424745 2.426273 29
8 150 2 21 1.879070 1.879655 25
9 144 2 28 1.980713 1.981229 25
10 109 2 36 1.932343 1.933183 27
11 105 2 37 2.018940 2.019767 26
12 141 2 42 1.715020 1.715032 23
13 145 3 15 2.398515 2.400382 27
14 126 3 23 1.924617 1.925200 27
15 113 3 25 2.021127 2.021649 27
16 158 3 34 1.892843 1.893583 25
17 153 3 40 1.972514 1.973339 25
18 132 3 43 1.715065 1.715082 23
19 115 4 16 2.398578 2.400503 31
20 146 4 22 1.915427 1.915997 25
21 152 4 27 2.043071 2.043586 25
22 107 4 35 1.876127 1.876814 25
23 114 4 38 1.983118 1.983961 27
24 134 4 44 1.715368 1.715385 24
25 161 5 13 2.394668 2.396389 27
26 169 5 18 1.973463 1.973836 26
27 159 5 28 1.902400 1.902891 25
28 170 5 29 1.970340 1.971019 28
29 143 5 39 1.916960 1.917612 27
30 182 5 45 1.724936 1.724940 22
31 138 6 15 2.399615 2.401462 31
32 183 6 20 1.968206 1.968704 30
33 133 6 27 1.862642 1.863196 29
34 177 6 31 2.058897 2.059673 27
35 181 6 40 1.935231 1.936084 27
36 171 6 46 1.716377 1.716391 25
37 97 7 16 2.395285 2.397102 30
38 75 7 19 1.984824 1.985365 27
39 99 7 25 1.878925 1.879491 27
40 76 7 32 2.031408 2.032178 27
41 100 7 38 1.924450 1.925287 27
42 62 7 47 1.716146 1.716161 24
43 94 8 14 2.386833 2.388658 30
44 179 8 17 1.992101 1.992499 27
45 90 8 26 1.922858 1.923315 27
46 178 8 30 1.957133 1.957802 28
47 89 8 37 1.893470 1.894065 26
48 74 8 48 1.725161 1.725165 23
49 86 9 14 2.375041 2.376736 30
50 71 9 19 1.903154 1.903632 27
51 72 9 23 1.955043 1.955443 27
52 56 9 30 1.935727 1.936414 28
53 82 9 36 1.973027 1.973693 28
54 69 9 49 1.725845 1.725848 23
55 104 10 16 2.407820 2.409749 30
56 79 10 17 1.889017 1.889558 26
57 85 10 24 1.991750 1.992337 26
58 73 10 32 1.894603 1.895387 26
59 180 10 35 2.043309 2.044071 30
60 68 10 50 1.715631 1.715647 23
61 162 11 13 2.389835 2.391493 27
62 185 11 20 1.914180 1.914680 27
63 155 11 22 1.965654 1.966051 25
64 173 11 29 1.925039 1.925711 28
65 164 11 33 1.958479 1.959148 25
66 175 11 51 1.725008 1.725014 23
67 167 12 15 2.409077 2.411021 27
68 172 12 18 1.903732 1.904298 28
69 163 12 21 2.020126 2.020646 24
70 184 12 31 1.875429 1.876138 27
71 168 12 34 2.017879 2.018719 25
72 176 12 52 1.715450 1.715466 24
73 136 13 53 1.702683 1.702686 26
74 59 14 53 1.699096 1.699101 22
75 139 15 53 1.691931 1.691935 23
76 123 16 53 1.692212 1.692216 23
77 64 17 19 3.259750 3.271818 35
78 174 18 20 3.265931 3.277481 35
79 119 21 23 3.273263 3.284389 35
80 116 22 24 3.267288 3.281372 35
81 108 25 27 3.263484 3.272916 35
82 127 26 28 3.266481 3.278090 35

Timing

Factor
Cpu 213944.21
System 362.08
Elapsed 215384.94


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