GENERAL INFO

Title: /PMoW P01Mo04W05O34-0H-iso-204556
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115086
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O34PW5
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: -9
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 0.60
System 0.02
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -291.0468 eV
Kinetic Energy 344.9542 eV
Coulomb (Steric+OrbInt) Energy -1.1361 eV
XC Energy -345.7054 eV
Solvation -101.4410 eV
Total Bonding Energy -394.3751 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063260
Orthogonalized Fragments: 0.00042817117029
SCF: 0.00023897719531

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
-1.95039315 -1.98349131 -27.34452588 27.48565748

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.13789385 2.07034894 0.71738368 -41.81038866 3.90757563 84.94828251

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.057487 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.473 40.530 203.838 292.841
Internal Energy (kcal.mol-1): 0.889 0.889 102.240 104.017
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 182.967 188.928
G (kJ.mol-1 // kcal.mol-1) -37979 // -9077.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.053872 -3.630400 -0.055004
Mo -2.197995 0.002458 2.954773
Mo 1.088594 1.920438 2.959521
Mo -3.175712 -1.765283 -0.043938
O 4.672381 -2.516025 0.059702
O 1.458761 2.554165 4.565860
O -4.491145 2.773627 0.065857
O 0.754522 -1.237433 0.353951
O 0.017204 -0.010860 -1.814878
O 0.761012 1.329981 0.278909
O -1.465005 0.041208 0.317574
O -2.858167 -1.772412 -1.777585
O 3.366879 0.011629 0.337512
O -2.832140 1.668526 -1.834505
O 1.497285 0.000268 3.178557
O 2.966128 1.677505 -1.805318
O -0.747722 -1.303843 3.182428
O -0.021273 3.389663 -1.825300
O -1.712106 -2.955695 0.398897
O -1.662203 2.910055 0.320878
O -0.117902 -3.328606 -1.783460
O -0.746593 1.297709 3.201986
O 2.877901 -1.600451 -1.819682
O 2.732136 -2.050502 2.013901
O 4.710190 2.519800 0.153225
O 2.723483 2.058422 2.054107
O -4.076420 -0.022066 -0.070484
O 0.416019 -3.394711 2.029885
O 2.059094 3.562869 -0.047218
O -3.150334 -1.336298 2.059761
O -4.564889 -2.847754 0.112419
O -3.133220 1.338362 2.033463
O 2.018734 -3.537680 -0.099971
O 0.405245 3.401692 2.049869
O -0.189531 -5.376589 0.074427
O 1.472563 -2.535007 4.514315
O -0.170261 5.332079 0.120119
O -2.939562 0.007501 4.557951
W 0.104770 3.587582 -0.071740
W 3.026745 -1.859835 -0.074066
W -3.100321 1.676796 -0.085597
W 1.088151 -1.878640 2.914363
W 3.067746 1.874994 -0.049270
P 0.012584 0.022762 -0.317792

Total CPs

Type CP Number
3,-3 44
3,+1 24
3,-1 59
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 0.053872 -3.630400 -0.055004 0.1240650E+06
2 -2.197995 0.002458 2.954773 0.1240652E+06
3 1.088594 1.920438 2.959521 0.1240652E+06
4 -3.175712 -1.765283 -0.043938 0.1240650E+06
5 4.672381 -2.516025 0.059702 0.3191555E+03
6 1.458761 2.554165 4.565860 0.3192661E+03
7 -4.491145 2.773627 0.065857 0.3191555E+03
8 0.754522 -1.237433 0.353951 0.3188093E+03
9 0.017204 -0.010860 -1.814878 0.3189031E+03
10 0.761012 1.329981 0.278909 0.3187863E+03
11 -1.465005 0.041208 0.317574 0.3188001E+03
12 -2.858167 -1.772412 -1.777585 0.3193536E+03
13 3.366879 0.011629 0.337512 0.3188137E+03
14 -2.832140 1.668526 -1.834505 0.3192179E+03
15 1.497285 0.000268 3.178557 0.3189203E+03
16 2.966128 1.677505 -1.805318 0.3192116E+03
17 -0.747722 -1.303843 3.182428 0.3189209E+03
18 -0.021273 3.389663 -1.825300 0.3192119E+03
19 -1.712106 -2.955695 0.398897 0.3189547E+03
20 -1.662203 2.910055 0.320878 0.3188148E+03
21 -0.117902 -3.328606 -1.783460 0.3193529E+03
22 -0.746593 1.297709 3.201986 0.3189829E+03
23 2.877901 -1.600451 -1.819682 0.3192149E+03
24 2.732136 -2.050502 2.013901 0.3189497E+03
25 4.710190 2.519800 0.153225 0.3191565E+03
26 2.723483 2.058422 2.054107 0.3190426E+03
27 -4.076420 -0.022066 -0.070484 0.3189455E+03
28 0.416019 -3.394711 2.029885 0.3189823E+03
29 2.059094 3.562869 -0.047218 0.3188856E+03
30 -3.150334 -1.336298 2.059761 0.3190748E+03
31 -4.564889 -2.847754 0.112419 0.3192791E+03
32 -3.133220 1.338362 2.033463 0.3190479E+03
33 2.018734 -3.537680 -0.099971 0.3189354E+03
34 0.405245 3.401692 2.049869 0.3190497E+03
35 -0.189531 -5.376589 0.074427 0.3192781E+03
36 1.472563 -2.535007 4.514315 0.3191567E+03
37 -0.170261 5.332079 0.120119 0.3191552E+03
38 -2.939562 0.007501 4.557951 0.3192658E+03
39 0.104770 3.587582 -0.071740 0.4361415E+07
40 3.026745 -1.859835 -0.074066 0.4361415E+07
41 -3.100321 1.676796 -0.085597 0.4361415E+07
42 1.088151 -1.878640 2.914363 0.4361415E+07
43 3.067746 1.874994 -0.049270 0.4361415E+07
44 0.012584 0.022762 -0.317792 0.2439637E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.338455 -0.011095 1.266238 0.1190926E-01 0.5569923E-01 0.1984994E-02 0.7683731E+00 -0.1229730E+01 0.1106645E-01 -0.8208085E-02 0.2858361E-02
50 -1.515755 -2.601562 -1.444818 0.5921077E-02 0.2569730E-01 0.7295067E-03 0.5196691E+00 -0.2320144E+01 0.4839304E-02 -0.3254283E-02 0.1585021E-02
51 -0.907842 -1.558143 0.234849 0.7576611E-02 0.3154531E-01 0.7624914E-03 0.6384644E+00 -0.1400596E+01 0.6096741E-02 -0.4307155E-02 0.1789586E-02
53 -1.200437 2.089639 1.749343 0.4139747E-02 0.1694739E-01 0.3157315E-03 0.4339770E+00 -0.2491408E+01 0.3131013E-02 -0.2025180E-02 0.1105833E-02
54 -0.004793 0.002678 3.166654 0.1264464E-01 0.6301707E-01 0.2646871E-02 0.7504683E+00 -0.1250084E+01 0.1247336E-01 -0.9192449E-02 0.3280910E-02
56 -0.856805 1.566941 0.183045 0.9351807E-02 0.4081397E-01 0.1241691E-02 0.7008583E+00 -0.1373698E+01 0.7994195E-02 -0.5784898E-02 0.2209297E-02
57 1.412359 1.680145 1.435396 0.1849626E-01 0.6761854E-01 0.5640385E-02 0.1318319E+01 -0.2839749E+01 0.1498404E-01 -0.1306344E-01 0.1920595E-02
60 1.791950 0.044500 0.198915 0.9035845E-02 0.3906533E-01 0.1142344E-02 0.6914640E+00 -0.1377679E+01 0.7636400E-02 -0.5506467E-02 0.2129933E-02
61 -0.509226 -0.798772 1.543034 0.5357497E-02 0.2088182E-01 0.3300517E-03 0.5413124E+00 -0.1388819E+01 0.3951287E-02 -0.2682118E-02 0.1269169E-02
65 -0.989244 -1.664628 -1.621166 0.2760036E-02 0.9800246E-02 0.5556229E-04 0.3818570E+00 -0.1138294E+01 0.1789303E-02 -0.1128545E-02 0.6607583E-03
69 0.543116 -2.365244 1.067912 0.1931784E-01 0.7358498E-01 0.7353625E-02 0.1302432E+01 -0.4316788E+01 0.1625747E-01 -0.1411870E-01 0.2138772E-02
74 -1.259820 -2.101274 1.778688 0.4429799E-02 0.1807176E-01 0.3821394E-03 0.4556025E+00 -0.3308973E+01 0.3355024E-02 -0.2192108E-02 0.1162916E-02
76 1.582359 -1.625997 1.315018 0.2143381E-01 0.8089128E-01 0.9051509E-02 0.1408890E+01 -0.4772691E+01 0.1823050E-01 -0.1623818E-01 0.1992318E-02
78 0.979217 0.099357 1.532078 0.5372971E-02 0.2089070E-01 0.3339779E-03 0.5436895E+00 -0.1399514E+01 0.3955036E-02 -0.2687397E-02 0.1267640E-02
81 2.417162 0.040417 1.744909 0.4336692E-02 0.1771771E-01 0.3535688E-03 0.4485421E+00 -0.2757329E+01 0.3284083E-02 -0.2138738E-02 0.1145345E-02
86 -2.718829 -0.257526 0.080739 0.2428186E-01 0.9254879E-01 0.1065879E-01 0.1516046E+01 -0.2685441E+01 0.2127097E-01 -0.1940475E-01 0.1866223E-02
88 -0.444058 0.884963 1.538644 0.5061793E-02 0.1949467E-01 0.2933555E-03 0.5274783E+00 -0.1407630E+01 0.3677571E-02 -0.2481474E-02 0.1196097E-02
89 -2.123861 0.417580 1.446527 0.1917286E-01 0.7090417E-01 0.6198034E-02 0.1334811E+01 -0.2791653E+01 0.1576085E-01 -0.1379565E-01 0.1965196E-02
90 -2.212877 -0.516365 1.318497 0.1767917E-01 0.6628643E-01 0.6132804E-02 0.1247264E+01 -0.6248097E+01 0.1449260E-01 -0.1241359E-01 0.2079008E-02
106 1.421597 2.397587 0.071147 0.2744695E-01 0.1087025E+00 0.1637962E-01 0.1583180E+01 -0.4546006E+01 0.2528774E-01 -0.2339985E-01 0.1887891E-02
110 1.657498 -2.890761 1.231102 0.1210273E-01 0.5659636E-01 0.2044096E-02 0.7767781E+00 -0.1227710E+01 0.1126451E-01 -0.8379931E-02 0.2884579E-02
111 1.147801 -2.468017 0.085141 0.2342515E-01 0.8858897E-01 0.9957781E-02 0.1491778E+01 -0.2863734E+01 0.2027129E-01 -0.1839534E-01 0.1875954E-02
120 0.731600 2.076503 1.431233 0.1847715E-01 0.6755729E-01 0.5632083E-02 0.1317243E+01 -0.2843141E+01 0.1496744E-01 -0.1304556E-01 0.1921883E-02
124 1.667447 2.904349 1.277366 0.1201774E-01 0.5636681E-01 0.2008564E-02 0.7708341E+00 -0.1218673E+01 0.1120486E-01 -0.8318023E-02 0.2886840E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.841033 0.033244 1.601222 0.2101465E-01 0.7986890E-01 0.1161608E-01 0.1380720E+01 0.1550271E+00 0.1790634E-01 -0.1584546E-01 0.2060885E-02
47 -3.602137 0.767355 -0.073172 0.1371377E+00 0.5356709E+00 0.9883562E+00 0.4691478E+01 0.3941925E-01 0.1939905E+00 -0.2540632E+00 -0.6007276E-01
48 -2.283561 -0.850691 0.127707 0.3479842E-01 0.1310888E+00 0.4137187E-01 0.1949755E+01 0.4050778E-01 0.3249777E-01 -0.3222333E-01 0.2744422E-03
49 -2.392375 -2.382073 0.181477 0.1330094E+00 0.5425293E+00 0.9499235E+00 0.4402104E+01 0.8281316E-02 0.1899328E+00 -0.2442333E+00 -0.5430048E-01
58 -2.691380 -0.704052 2.465206 0.1618490E+00 0.6264131E+00 0.1377551E+01 0.5287729E+01 0.4280578E-01 0.2424148E+00 -0.3282263E+00 -0.8581152E-01
59 -0.830661 3.213627 0.131445 0.1423805E+00 0.5915125E+00 0.1137927E+01 0.4522723E+01 0.4558356E-02 0.2100540E+00 -0.2722300E+00 -0.6217592E-01
62 0.114665 -1.559210 3.045525 0.1400165E+00 0.5825739E+00 0.1088055E+01 0.4465748E+01 0.1603391E-01 0.2054968E+00 -0.2653502E+00 -0.5985335E-01
66 1.856534 -1.515273 0.130281 0.4816006E-01 0.1789434E+00 0.8578570E-01 0.2454949E+01 0.1976966E-01 0.4812794E-01 -0.5152003E-01 -0.3392091E-02
67 0.014679 0.009163 -0.930009 0.2285887E+00 0.1060685E+01 0.3674761E+01 0.5552024E+01 0.1457837E-02 0.4221537E+00 -0.5791362E+00 -0.1569825E+00
68 0.395949 -2.397180 0.140746 0.3389930E-01 0.1271464E+00 0.3866386E-01 0.1924393E+01 0.3309601E-01 0.3138604E-01 -0.3098549E-01 0.4005505E-03
70 0.726697 -2.678791 2.428319 0.1684398E+00 0.6598285E+00 0.1534052E+01 0.5365251E+01 0.3376959E-01 0.2574775E+00 -0.3499978E+00 -0.9252036E-01
71 2.855178 -1.954597 1.023054 0.9265559E-01 0.3767379E+00 0.4238322E+00 0.3470243E+01 0.1844073E-01 0.1172635E+00 -0.1403425E+00 -0.2307901E-01
73 0.917484 -1.543247 1.601804 0.2616709E-01 0.9330885E-01 0.1801657E-01 0.1703267E+01 0.6468159E-01 0.2217355E-01 -0.2101989E-01 0.1153659E-02
75 1.295749 -2.233053 3.776889 0.2230505E+00 0.8034591E+00 0.2621634E+01 0.7035931E+01 0.9055775E-03 0.3694549E+00 -0.5380451E+00 -0.1685902E+00
77 1.958654 -1.963212 2.419624 0.1673200E+00 0.6530193E+00 0.1508967E+01 0.5361261E+01 0.3170555E-01 0.2547118E+00 -0.3461688E+00 -0.9145701E-01
79 1.292159 -0.874779 3.043434 0.1405189E+00 0.5855285E+00 0.1095931E+01 0.4469818E+01 0.1637722E-01 0.2066383E+00 -0.2668945E+00 -0.6025619E-01
82 3.213095 0.880290 0.150135 0.1446417E+00 0.6013100E+00 0.1176749E+01 0.4567416E+01 0.7055589E-02 0.2146530E+00 -0.2789786E+00 -0.6432553E-01
83 -3.003889 -1.765421 -0.968458 0.2125498E+00 0.8248231E+00 0.2492362E+01 0.6324410E+01 0.1129210E-01 0.3548255E+00 -0.5034452E+00 -0.1486197E+00
84 -3.916833 -2.341950 0.040116 0.2101227E+00 0.7677566E+00 0.2326197E+01 0.6665680E+01 0.1493710E-01 0.3411936E+00 -0.4904480E+00 -0.1492544E+00
85 -2.593868 0.005193 3.809268 0.2113017E+00 0.7478823E+00 0.2290900E+01 0.6906929E+01 0.5722532E-03 0.3398792E+00 -0.4927877E+00 -0.1529086E+00
91 -2.681763 0.706959 2.450796 0.1612278E+00 0.6186068E+00 0.1356970E+01 0.5320244E+01 0.4241241E-01 0.2402319E+00 -0.3258122E+00 -0.8558024E-01
92 -1.497373 -2.567775 -1.681143 0.6004145E-02 0.2374358E-01 0.9109582E-03 0.5756416E+00 0.9420958E+00 0.4526755E-02 -0.3117615E-02 0.1409140E-02
93 -0.873172 -3.259405 0.176500 0.1308975E+00 0.5332790E+00 0.9167382E+00 0.4360580E+01 0.7194475E-02 0.1857717E+00 -0.2382237E+00 -0.5245199E-01
94 0.247414 -3.487652 1.033499 0.8541193E-01 0.3478510E+00 0.3529591E+00 0.3281589E+01 0.1615130E-01 0.1055378E+00 -0.1241129E+00 -0.1857508E-01
95 -0.075297 -4.561577 0.014552 0.2102540E+00 0.7668974E+00 0.2325901E+01 0.6680102E+01 0.1510261E-01 0.3412726E+00 -0.4908208E+00 -0.1495482E+00
96 0.312989 -0.482707 -0.045720 0.1819797E+00 0.5049583E+00 0.1436989E+01 0.7974976E+01 0.6559262E-02 0.2519526E+00 -0.3776657E+00 -0.1257131E+00
97 0.313158 0.548833 -0.077951 0.1774540E+00 0.4720910E+00 0.1305305E+01 0.8179568E+01 0.1102872E-01 0.2395777E+00 -0.3611326E+00 -0.1215549E+00
98 1.879948 1.569841 0.106066 0.4824228E-01 0.1803422E+00 0.8657165E-01 0.2442843E+01 0.2139805E-01 0.4841319E-01 -0.5174083E-01 -0.3327634E-02
99 1.289737 0.905141 3.062105 0.1217088E+00 0.5021984E+00 0.7833844E+00 0.4101486E+01 0.1268999E-01 0.1695231E+00 -0.2134965E+00 -0.4397346E-01
100 1.946261 1.984743 2.463709 0.1605665E+00 0.6206161E+00 0.1353045E+01 0.5266819E+01 0.4042125E-01 0.2396307E+00 -0.3241074E+00 -0.8447668E-01
101 0.938558 1.647570 1.580870 0.2013229E-01 0.7604356E-01 0.1005928E-01 0.1350121E+01 0.1651256E+00 0.1695176E-01 -0.1489263E-01 0.2059129E-02
102 3.913174 -2.214100 -0.000819 0.2199567E+00 0.8183999E+00 0.2611784E+01 0.6748538E+01 0.1911173E-01 0.3665251E+00 -0.5284503E+00 -0.1619251E+00
103 -3.631251 -0.837878 -0.053572 0.1286834E+00 0.4951713E+00 0.8377964E+00 0.4564519E+01 0.4001425E-01 0.1767043E+00 -0.2296158E+00 -0.5291150E-01
104 -1.422841 -0.675411 3.062245 0.1246693E+00 0.5163330E+00 0.8297321E+00 0.4152242E+01 0.1389905E-01 0.1753863E+00 -0.2216894E+00 -0.4630307E-01
105 -0.582112 0.033307 -0.061429 0.1820842E+00 0.5086070E+00 0.1445826E+01 0.7925343E+01 0.8787400E-02 0.2527214E+00 -0.3782910E+00 -0.1255696E+00
107 0.266326 3.472932 1.040847 0.8532995E-01 0.3437122E+00 0.3498718E+00 0.3315793E+01 0.1624315E-01 0.1047720E+00 -0.1236159E+00 -0.1884392E-01
108 1.087050 -3.560551 -0.073743 0.1268860E+00 0.4883542E+00 0.8108652E+00 0.4520997E+01 0.4077566E-01 0.1733860E+00 -0.2246835E+00 -0.5129748E-01
109 2.476730 -2.740071 -0.083094 0.1377283E+00 0.5367033E+00 0.9938654E+00 0.4716113E+01 0.3927067E-01 0.1949153E+00 -0.2556547E+00 -0.6073945E-01
112 2.943321 -1.720098 -1.014619 0.2225193E+00 0.8742047E+00 0.2786628E+01 0.6440895E+01 0.7901434E-02 0.3803117E+00 -0.5420722E+00 -0.1617605E+00
113 3.194042 -0.862301 0.138867 0.1375559E+00 0.5717155E+00 0.1056706E+01 0.4418061E+01 0.4970203E-02 0.2005307E+00 -0.2581324E+00 -0.5760178E-01
114 3.952455 2.223301 0.060977 0.2203211E+00 0.8188523E+00 0.2618121E+01 0.6763441E+01 0.1887997E-01 0.3672362E+00 -0.5297593E+00 -0.1625231E+00
115 -3.148010 -1.528005 1.053733 0.8177433E-01 0.3320819E+00 0.3203505E+00 0.3196904E+01 0.1717887E-01 0.9958173E-01 -0.1161430E+00 -0.1656126E-01
116 -2.234743 0.844967 0.107201 0.5356836E-01 0.2023190E+00 0.1123192E+00 0.2592729E+01 0.2358876E-01 0.5557643E-01 -0.6057311E-01 -0.4996678E-02
117 -2.325990 2.322372 0.124903 0.1405189E+00 0.5857323E+00 0.1110157E+01 0.4468264E+01 0.6772899E-02 0.2066723E+00 -0.2669115E+00 -0.6023924E-01
118 -1.421294 0.674568 3.071753 0.1261171E+00 0.5225434E+00 0.8506595E+00 0.4182613E+01 0.1589835E-01 0.1781571E+00 -0.2256783E+00 -0.4752124E-01
121 0.723949 2.694052 2.461469 0.1630912E+00 0.6287078E+00 0.1397219E+01 0.5335994E+01 0.4321041E-01 0.2445672E+00 -0.3319574E+00 -0.8739022E-01
122 0.421594 2.411873 0.095207 0.5001109E-01 0.1881562E+00 0.9491569E-01 0.2486214E+01 0.2112243E-01 0.5085089E-01 -0.5466273E-01 -0.3811839E-02
123 1.140917 3.555990 -0.054739 0.1389499E+00 0.5402556E+00 0.1010991E+01 0.4754570E+01 0.3937619E-01 0.1970710E+00 -0.2590782E+00 -0.6200715E-01
125 -3.850121 2.266905 -0.002432 0.2192917E+00 0.8217921E+00 0.2609569E+01 0.6686852E+01 0.1945987E-01 0.3659321E+00 -0.5264161E+00 -0.1604841E+00
126 -2.954740 1.669799 -1.028243 0.2235159E+00 0.8736212E+00 0.2803702E+01 0.6493376E+01 0.7522038E-02 0.3819682E+00 -0.5455310E+00 -0.1635629E+00
127 -3.104684 1.487415 1.026229 0.8640856E-01 0.3478545E+00 0.3595990E+00 0.3345622E+01 0.1918007E-01 0.1064670E+00 -0.1259703E+00 -0.1950335E-01
128 0.038417 3.478713 -1.016971 0.2236020E+00 0.8730385E+00 0.2804044E+01 0.6501882E+01 0.7715730E-02 0.3820228E+00 -0.5457860E+00 -0.1637632E+00
129 0.124389 1.576698 3.074099 0.1287093E+00 0.5311237E+00 0.8851705E+00 0.4256973E+01 0.1787497E-01 0.1827281E+00 -0.2326753E+00 -0.4994717E-01
130 2.517356 2.759677 -0.044321 0.1349438E+00 0.5247080E+00 0.9480412E+00 0.4662480E+01 0.3612983E-01 0.1893864E+00 -0.2475957E+00 -0.5820936E-01
131 2.870072 1.966107 1.054214 0.8780471E-01 0.3542269E+00 0.3734603E+00 0.3374385E+01 0.1779487E-01 0.1088419E+00 -0.1291271E+00 -0.2028518E-01
132 3.009942 1.769140 -0.995815 0.2231140E+00 0.8725572E+00 0.2793741E+01 0.6481825E+01 0.8003939E-02 0.3810830E+00 -0.5440266E+00 -0.1629437E+00
133 -0.042562 4.527644 0.032954 0.2200857E+00 0.8199853E+00 0.2616554E+01 0.6742072E+01 0.1914197E-01 0.3670142E+00 -0.5290321E+00 -0.1620179E+00
134 1.286252 2.258805 3.815798 0.2115351E+00 0.7464953E+00 0.2290365E+01 0.6932507E+01 0.4855648E-03 0.3400444E+00 -0.4934649E+00 -0.1534205E+00
135 -0.035744 -3.465089 -0.976559 0.2122988E+00 0.8254411E+00 0.2489052E+01 0.6307244E+01 0.1238880E-01 0.3545009E+00 -0.5026416E+00 -0.1481407E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -0.940850 -1.559350 1.345702 0.3369896E-02 0.1382838E-01 0.7951138E-04 0.3774587E+00 -0.2711884E+00 0.2522215E-02 -0.1587335E-02 0.9348797E-03
55 -0.874239 1.610239 1.384754 0.3409655E-02 0.1411272E-01 0.8882032E-04 0.3771550E+00 -0.1458434E+00 0.2573898E-02 -0.1619617E-02 0.9542815E-03
63 -0.008237 0.059511 1.791926 0.3162496E-02 0.1235620E-01 0.5804683E-04 0.3799953E+00 -0.1997306E+00 0.2255004E-02 -0.1420958E-02 0.8340460E-03
64 -0.992645 -1.677943 -1.286120 0.2711008E-02 0.1028326E-01 0.4605777E-04 0.3532108E+00 -0.8201668E+00 0.1865216E-02 -0.1159618E-02 0.7055981E-03
72 1.431687 -2.530250 1.044237 0.1105208E-01 0.4959098E-01 0.8877642E-03 0.7619921E+00 -0.3607457E+00 0.9839660E-02 -0.7281576E-02 0.2558084E-02
80 1.835095 0.082870 1.367977 0.3528519E-02 0.1464695E-01 0.9369690E-04 0.3847572E+00 -0.1504314E+00 0.2675972E-02 -0.1690206E-02 0.9857661E-03
87 -2.887428 -0.029039 1.076356 0.1071701E-01 0.4786635E-01 0.8142451E-03 0.7499616E+00 -0.3421149E+00 0.9473471E-02 -0.6980356E-02 0.2493115E-02
119 1.458505 2.539646 1.097945 0.1102280E-01 0.4968848E-01 0.8886635E-03 0.7571421E+00 -0.4356579E+00 0.9848966E-02 -0.7275811E-02 0.2573155E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 68 1 13 2.526746 2.527931 29
2 93 1 24 1.944204 1.944757 23
3 135 1 26 1.762994 1.763138 22
4 94 1 33 2.129193 2.129863 25
5 108 1 39 1.967562 1.968244 23
6 95 1 41 1.767816 1.767859 22
7 102 2 5 1.776682 1.776697 23
8 122 3 15 2.377051 2.378421 27
9 128 3 23 1.769190 1.769222 22
10 59 3 25 1.932714 1.933055 23
11 123 3 34 1.954634 1.955142 25
12 107 3 40 2.150828 2.151244 25
13 133 3 43 1.776435 1.776449 23
14 46 4 16 2.737443 2.738975 31
15 104 4 22 1.965080 1.965755 23
16 118 4 27 1.960958 1.961685 23
17 58 4 35 1.870899 1.871430 23
18 91 4 38 1.872991 1.873555 25
19 85 4 44 1.766388 1.766417 24
20 66 5 13 2.394489 2.395951 27
21 113 5 18 1.946141 1.946469 23
22 112 5 28 1.771048 1.771096 22
23 71 5 29 2.117251 2.117697 28
24 109 5 39 1.957529 1.957999 23
25 134 6 8 1.766057 1.766088 21
26 101 6 15 2.764350 2.766614 31
27 99 6 20 1.975362 1.976079 26
28 129 6 27 1.953072 1.953788 23
29 100 6 31 1.873947 1.874532 26
30 121 6 40 1.867765 1.868316 23
31 125 7 9 1.777743 1.777757 23
32 116 7 16 2.347755 2.349102 27
33 126 7 19 1.769369 1.769403 22
34 117 7 25 1.937610 1.937989 25
35 47 7 32 1.959370 1.959859 26
36 127 7 38 2.146168 2.146582 25
37 48 10 16 2.514085 2.515277 29
38 83 10 17 1.762504 1.762612 21
39 49 10 24 1.937867 1.938446 25
40 103 10 32 1.962341 1.963019 23
41 115 10 35 2.147142 2.147781 26
42 84 10 37 1.768051 1.768076 21
43 73 11 13 2.660482 2.661412 29
44 79 11 20 1.941002 1.941487 23
45 62 11 22 1.942339 1.942815 23
46 77 11 29 1.882300 1.882690 23
47 70 11 33 1.879503 1.879892 25
48 75 11 42 1.771564 1.771568 23
49 98 12 15 2.392857 2.394270 27
50 82 12 18 1.926450 1.926802 23
51 132 12 21 1.770037 1.770077 23
52 114 12 30 1.776063 1.776077 23
53 131 12 31 2.139242 2.139668 25
54 130 12 34 1.966292 1.966777 23
55 96 13 36 1.609286 1.609305 21
56 67 14 36 1.497471 1.497476 21
57 97 15 36 1.620190 1.620203 21
58 105 16 36 1.608508 1.608535 22
59 92 17 26 3.151322 3.160448 33

Timing

Factor
Cpu 29060.64
System 342.79
Elapsed 29995.38


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