GENERAL INFO

Title: /AsMoW As01Mo01W08O31-0H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115697
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMoO31W8
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 1.49
System 0.05
Elapsed 2.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 2.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.08

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.4334 eV
Kinetic Energy 321.9637 eV
Coulomb (Steric+OrbInt) Energy -61.4266 eV
XC Energy -297.3157 eV
Solvation -11.5648 eV
Total Bonding Energy -351.7768 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053603
Orthogonalized Fragments: 0.00046866342160
SCF: 0.00031928307855

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
-1.64265827 -0.72247882 -12.25310551 12.38381591

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.39114323 3.45136788 3.17133105 -14.81459042 0.67804471 20.20573365

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.841147 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.850 40.719 193.485 283.053
Internal Energy (kcal.mol-1): 0.889 0.889 95.645 97.423
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.122 176.084
G (kJ.mol-1 // kcal.mol-1) -33884.3 // -8098.5

QTAIM

Geometry in the CP search

Atom x y z
W -0.834695 -3.570152 0.492284
W 1.019419 3.283624 -0.279121
W -2.155818 0.269934 2.979999
W 2.343095 -2.520923 -0.269937
W 1.306422 1.722214 2.979568
W -2.661467 2.516191 0.500283
W 0.833165 -1.993583 2.980074
W 3.514153 1.052610 0.499075
O 3.714142 -3.589638 -0.197189
O 1.761664 2.300545 4.544788
O -3.590913 3.961154 0.314468
O 0.434747 -1.520601 0.512778
O -0.045591 -0.008062 -1.893127
O 1.101963 1.130778 0.501282
O -1.535775 0.386369 0.531793
O -3.040777 -0.763863 -1.993521
O 3.144985 -0.740800 0.108318
O 1.103807 -2.674375 4.546569
O 1.504220 -0.273259 3.152139
O -2.867379 0.384050 4.553499
O -0.988452 -1.164500 3.155083
O 0.844317 2.977964 -1.982741
O -2.192275 -2.361559 0.059886
O -0.923383 3.084890 0.090038
O 1.261669 5.004969 -0.201627
O -0.512397 1.439265 3.150445
O 2.166584 -2.203732 -1.971297
O 2.149058 -2.718730 1.946287
O 5.228665 1.142846 0.311132
O 3.257766 1.374319 2.264117
O -3.754064 1.252947 -0.313331
O -0.440820 -3.504606 2.262453
O 2.951126 2.642321 -0.297035
O -3.443578 -0.508222 1.967705
O -4.959990 -1.410238 -0.177976
O -2.820653 2.131082 2.267470
O 0.828209 -3.877182 -0.295423
O 1.280988 3.218889 1.938914
O -1.610035 -5.102295 0.300346
Mo -3.359242 -0.768440 -0.294939
As -0.012657 -0.002102 -0.256131

Total CPs

Type CP Number
3,-3 41
3,-1 58
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 -0.834695 -3.570152 0.492284 0.4361415E+07
2 1.019419 3.283624 -0.279121 0.4361414E+07
3 -2.155818 0.269934 2.979999 0.4361414E+07
4 2.343095 -2.520923 -0.269937 0.4361414E+07
5 1.306422 1.722214 2.979568 0.4361414E+07
6 -2.661467 2.516191 0.500283 0.4361415E+07
7 0.833165 -1.993583 2.980074 0.4361414E+07
8 3.514153 1.052610 0.499075 0.4361415E+07
9 3.714142 -3.589638 -0.197189 0.3193410E+03
10 1.761664 2.300545 4.544788 0.3193714E+03
11 -3.590913 3.961154 0.314468 0.3193878E+03
12 0.434747 -1.520601 0.512778 0.3190083E+03
13 -0.045591 -0.008062 -1.893127 0.3193922E+03
14 1.101963 1.130778 0.501282 0.3190114E+03
15 -1.535775 0.386369 0.531793 0.3190253E+03
16 -3.040777 -0.763863 -1.993521 0.3195321E+03
17 3.144985 -0.740800 0.108318 0.3187749E+03
18 1.103807 -2.674375 4.546569 0.3193730E+03
19 1.504220 -0.273259 3.152139 0.3188751E+03
20 -2.867379 0.384050 4.553499 0.3193671E+03
21 -0.988452 -1.164500 3.155083 0.3188705E+03
22 0.844317 2.977964 -1.982741 0.3193695E+03
23 -2.192275 -2.361559 0.059886 0.3188357E+03
24 -0.923383 3.084890 0.090038 0.3187732E+03
25 1.261669 5.004969 -0.201627 0.3193403E+03
26 -0.512397 1.439265 3.150445 0.3188836E+03
27 2.166584 -2.203732 -1.971297 0.3193700E+03
28 2.149058 -2.718730 1.946287 0.3190761E+03
29 5.228665 1.142846 0.311132 0.3193897E+03
30 3.257766 1.374319 2.264117 0.3190628E+03
31 -3.754064 1.252947 -0.313331 0.3190269E+03
32 -0.440820 -3.504606 2.262453 0.3190589E+03
33 2.951126 2.642321 -0.297035 0.3189729E+03
34 -3.443578 -0.508222 1.967705 0.3191176E+03
35 -4.959990 -1.410238 -0.177976 0.3195001E+03
36 -2.820653 2.131082 2.267470 0.3190554E+03
37 0.828209 -3.877182 -0.295423 0.3189736E+03
38 1.280988 3.218889 1.938914 0.3190751E+03
39 -1.610035 -5.102295 0.300346 0.3193877E+03
40 -3.359242 -0.768440 -0.294939 0.1240644E+06
41 -0.012657 -0.002102 -0.256131 0.4276112E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -2.737541 -1.596194 -0.104457 0.1095491E+00 0.4642500E+00 0.6501635E+00 0.3722852E+01 0.3023654E-01 0.1493889E+00 -0.1827153E+00 -0.3332641E-01
46 -3.234063 1.828339 0.066651 0.1776843E+00 0.6781301E+00 0.1693647E+01 0.5706658E+01 0.6347118E-01 0.2742657E+00 -0.3789989E+00 -0.1047332E+00
48 -2.742107 2.298573 1.447782 0.1976096E+00 0.7378768E+00 0.2100756E+01 0.6260983E+01 0.5685382E-01 0.3154726E+00 -0.4464759E+00 -0.1310034E+00
49 -2.059381 1.421468 0.496382 0.4656740E-01 0.1812963E+00 0.8079501E-01 0.2291014E+01 0.4981862E-01 0.4752239E-01 -0.4972071E-01 -0.2198321E-02
50 -3.164749 3.298245 0.399088 0.2497148E+00 0.9211057E+00 0.3390111E+01 0.7408167E+01 0.5577817E-02 0.4378387E+00 -0.6454009E+00 -0.2075622E+00
53 -2.491278 1.242140 2.583045 0.9467743E-01 0.3781064E+00 0.4425431E+00 0.3584346E+01 0.2096907E-01 0.1194871E+00 -0.1444475E+00 -0.2496047E-01
54 -1.825732 0.323474 1.715654 0.3531885E-01 0.1328950E+00 0.3948620E-01 0.1971434E+01 0.1662490E+00 0.3306556E-01 -0.3290738E-01 0.1581804E-03
57 -2.401753 -0.186700 0.118067 0.5689537E-01 0.2181776E+00 0.1323883E+00 0.2658263E+01 0.1665627E-01 0.6052848E-01 -0.6651258E-01 -0.5984092E-02
60 -1.571803 -0.389305 -1.714344 0.7696717E-02 0.2840941E-01 0.1386421E-02 0.7277689E+00 0.9175420E+00 0.5596381E-02 -0.4090408E-02 0.1505972E-02
61 -3.542742 0.292693 -0.288820 0.1009051E+00 0.3815093E+00 0.4851371E+00 0.3950297E+01 0.2548998E-01 0.1263797E+00 -0.1573820E+00 -0.3100235E-01
63 -1.282476 0.883368 3.060883 0.1124746E+00 0.4776587E+00 0.6913424E+00 0.3780822E+01 0.3301303E-01 0.1548574E+00 -0.1903001E+00 -0.3544271E-01
65 -1.554907 -2.916425 0.261279 0.1657490E+00 0.7038965E+00 0.1585977E+01 0.4896161E+01 0.2965324E-01 0.2609157E+00 -0.3458573E+00 -0.8494157E-01
66 -1.729558 2.811570 0.280466 0.1627373E+00 0.6989001E+00 0.1542118E+01 0.4782738E+01 0.2982667E-01 0.2557607E+00 -0.3367963E+00 -0.8103565E-01
67 -1.518470 -0.488474 3.065855 0.1716522E+00 0.7148657E+00 0.1702096E+01 0.5110592E+01 0.2127656E-01 0.2713687E+00 -0.3640210E+00 -0.9265231E-01
68 -0.743848 0.187012 0.121808 0.1623261E+00 0.3968803E+00 0.9024887E+00 0.8386890E+01 0.8535790E-02 0.2048380E+00 -0.3104560E+00 -0.1056179E+00
73 -1.254288 -4.399615 0.387737 0.2498941E+00 0.9207891E+00 0.3391624E+01 0.7419584E+01 0.6219947E-02 0.4381262E+00 -0.6460551E+00 -0.2079289E+00
75 -0.616314 -3.525437 1.441496 0.1980865E+00 0.7404356E+00 0.2112767E+01 0.6264463E+01 0.5657795E-01 0.3166739E+00 -0.4482389E+00 -0.1315650E+00
76 -0.193373 -2.497053 0.483467 0.4639732E-01 0.1807514E+00 0.8010111E-01 0.2283949E+01 0.5153438E-01 0.4732635E-01 -0.4946486E-01 -0.2138507E-02
77 -0.006375 3.167502 -0.079550 0.1215697E+00 0.5176408E+00 0.8315189E+00 0.3971550E+01 0.2681662E-01 0.1719333E+00 -0.2144564E+00 -0.4252312E-01
79 0.415918 1.510803 -1.669413 0.7544099E-02 0.2733787E-01 0.1228551E-02 0.7314659E+00 0.1524194E+01 0.5389508E-02 -0.3944549E-02 0.1444959E-02
80 0.333893 1.555228 3.063526 0.1758446E+00 0.7316666E+00 0.1790243E+01 0.5198145E+01 0.2195010E-01 0.2804156E+00 -0.3779146E+00 -0.9749900E-01
81 0.058681 -3.717036 0.072682 0.1738710E+00 0.6681745E+00 0.1623237E+01 0.5586013E+01 0.6324485E-01 0.2668804E+00 -0.3667172E+00 -0.9983677E-01
83 1.192311 1.418415 1.698977 0.3342150E-01 0.1243404E+00 0.3367761E-01 0.1921812E+01 0.2191915E+00 0.3068002E-01 -0.3027494E-01 0.4050815E-03
86 0.162262 -2.772831 2.580032 0.9424547E-01 0.3766390E+00 0.4380377E+00 0.3570990E+01 0.2169307E-01 0.1188138E+00 -0.1434678E+00 -0.2465401E-01
87 0.631426 -1.741045 1.705398 0.3428696E-01 0.1283354E+00 0.3618182E-01 0.1943039E+01 0.2023314E+00 0.3177927E-01 -0.3147468E-01 0.3045885E-03
90 0.925655 3.117097 -1.200066 0.2421878E+00 0.9271145E+00 0.3272679E+01 0.6994125E+01 0.1970938E-01 0.4247005E+00 -0.6176225E+00 -0.1929219E+00
91 2.029686 2.925945 -0.273926 0.1127770E+00 0.4336622E+00 0.6361637E+00 0.4183079E+01 0.2399748E-01 0.1478622E+00 -0.1873088E+00 -0.3944661E-01
93 1.079729 -1.128844 -1.661459 0.7555401E-02 0.2730901E-01 0.1225264E-02 0.7340682E+00 0.1562354E+01 0.5386779E-02 -0.3946307E-02 0.1440473E-02
94 0.524773 0.540940 0.106058 0.1614196E+00 0.3939774E+00 0.8900547E+00 0.8370198E+01 0.1017165E-01 0.2030658E+00 -0.3076372E+00 -0.1045714E+00
95 1.404623 0.665098 3.061344 0.1158470E+00 0.4903167E+00 0.7350537E+00 0.3869110E+01 0.3342633E-01 0.1607648E+00 -0.1989505E+00 -0.3818566E-01
96 1.531251 -3.219220 -0.268818 0.1133380E+00 0.4359917E+00 0.6434852E+00 0.4195277E+01 0.2406994E-01 0.1488780E+00 -0.1887581E+00 -0.3988011E-01
97 1.041328 2.160054 0.111900 0.6226251E-01 0.2391818E+00 0.1611135E+00 0.2817924E+01 0.1868347E-01 0.6794682E-01 -0.7609818E-01 -0.8151360E-02
99 1.553407 2.036198 3.827289 0.2493581E+00 0.8927626E+00 0.3305244E+01 0.7625173E+01 0.9125639E-02 0.4324383E+00 -0.6416860E+00 -0.2092477E+00
100 1.293664 2.515412 2.406092 0.1955084E+00 0.7410971E+00 0.2058231E+01 0.6123696E+01 0.5034537E-01 0.3126101E+00 -0.4399458E+00 -0.1273358E+00
102 1.357451 -1.980556 0.121984 0.6207421E-01 0.2386764E+00 0.1601052E+00 0.2809673E+01 0.1821228E-01 0.6772117E-01 -0.7577324E-01 -0.8052078E-02
103 1.153553 3.228530 0.881336 0.6996963E-01 0.2769701E+00 0.2193436E+00 0.2955944E+01 0.1018427E-01 0.8027453E-01 -0.9130653E-01 -0.1103200E-01
104 2.262703 1.073109 0.480418 0.4603374E-01 0.1793677E+00 0.7860768E-01 0.2271587E+01 0.5453769E-01 0.4687167E-01 -0.4890142E-01 -0.2029746E-02
105 2.319515 1.530565 2.580581 0.9310363E-01 0.3727672E+00 0.4268679E+00 0.3535520E+01 0.2244270E-01 0.1170414E+00 -0.1408911E+00 -0.2384964E-01
106 3.195811 1.897672 0.075012 0.1741138E+00 0.6696902E+00 0.1629733E+01 0.5586346E+01 0.6357024E-01 0.2674951E+00 -0.3675676E+00 -0.1000725E+00
107 3.307638 0.095786 0.288996 0.1635796E+00 0.7024160E+00 0.1559424E+01 0.4799918E+01 0.3026907E-01 0.2575501E+00 -0.3394963E+00 -0.8194613E-01
108 3.364977 1.226686 1.445760 0.1992843E+00 0.7433940E+00 0.2136994E+01 0.6302543E+01 0.5640820E-01 0.3191187E+00 -0.4523889E+00 -0.1332702E+00
109 4.442353 1.101638 0.396682 0.2503759E+00 0.9214802E+00 0.3402486E+01 0.7437859E+01 0.5467767E-02 0.4391567E+00 -0.6479433E+00 -0.2087866E+00
110 -4.216590 -1.110510 -0.229342 0.2330137E+00 0.8497356E+00 0.2909310E+01 0.7155366E+01 0.2554623E-01 0.3949630E+00 -0.5774921E+00 -0.1825291E+00
111 -2.840041 -0.142613 2.422248 0.2008231E+00 0.7574957E+00 0.2172166E+01 0.6265020E+01 0.5099537E-01 0.3239879E+00 -0.4586018E+00 -0.1346139E+00
112 -3.382634 -0.624197 0.881995 0.5987957E-01 0.2389771E+00 0.1568600E+00 0.2642742E+01 0.1235166E-01 0.6614429E-01 -0.7254431E-01 -0.6400024E-02
113 -3.187673 -0.764110 -1.202962 0.2325107E+00 0.8808144E+00 0.2975506E+01 0.6878077E+01 0.1919669E-01 0.3992320E+00 -0.5782603E+00 -0.1790283E+00
114 -2.542049 0.331782 3.831962 0.2486190E+00 0.8937775E+00 0.3294997E+01 0.7578926E+01 0.1031675E-01 0.4312076E+00 -0.6389709E+00 -0.2077633E+00
115 -0.128821 -1.548401 3.063040 0.1169196E+00 0.4952504E+00 0.7503147E+00 0.3889861E+01 0.3234818E-01 0.1628107E+00 -0.2018088E+00 -0.3899809E-01
116 -0.028547 -0.005009 -1.055880 0.2119086E+00 0.6177698E+00 0.1800662E+01 0.8401708E+01 0.6948720E-03 0.3192250E+00 -0.4840076E+00 -0.1647826E+00
117 0.200348 -0.732520 0.111719 0.1616317E+00 0.3955600E+00 0.8959302E+00 0.8354969E+01 0.8512857E-02 0.2036305E+00 -0.3083710E+00 -0.1047405E+00
118 1.530224 -2.378360 2.410189 0.1951576E+00 0.7411008E+00 0.2052955E+01 0.6105363E+01 0.5134671E-01 0.3120455E+00 -0.4388158E+00 -0.1267703E+00
119 0.980134 -2.363053 3.828451 0.2495386E+00 0.8942998E+00 0.3313218E+01 0.7621250E+01 0.9381846E-02 0.4330367E+00 -0.6424985E+00 -0.2094618E+00
120 2.246149 -2.349495 -1.189655 0.2422034E+00 0.9271944E+00 0.3273468E+01 0.6994278E+01 0.1948270E-01 0.4247430E+00 -0.6176875E+00 -0.1929444E+00
121 2.224649 -2.611535 0.889502 0.7017159E-01 0.2774657E+00 0.2205788E+00 0.2964872E+01 0.1056776E-01 0.8052140E-01 -0.9167636E-01 -0.1115496E-01
122 2.756599 -1.575429 -0.065663 0.1211995E+00 0.5162349E+00 0.8266265E+00 0.3962178E+01 0.2737812E-01 0.1712648E+00 -0.2134708E+00 -0.4220604E-01
123 1.177955 -1.066215 3.064554 0.1730746E+00 0.7208581E+00 0.1732214E+01 0.5138295E+01 0.2175050E-01 0.2744756E+00 -0.3687367E+00 -0.9426107E-01
124 3.084154 -3.100352 -0.228560 0.2425604E+00 0.9004577E+00 0.3206301E+01 0.7219654E+01 0.2742784E-01 0.4209510E+00 -0.6167875E+00 -0.1958365E+00
125 1.151914 4.214902 -0.235128 0.2424788E+00 0.8999507E+00 0.3203566E+01 0.7219673E+01 0.2750045E-01 0.4207147E+00 -0.6164417E+00 -0.1957270E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 1.645117 -0.408939 0.154391 0.1055307E-01 0.4238754E-01 0.1433668E-02 0.8254163E+00 -0.1438015E+01 0.8522397E-02 -0.6447909E-02 0.2074488E-02
44 -0.674238 -0.724903 1.560282 0.6719717E-02 0.2626177E-01 0.5022589E-03 0.6278764E+00 -0.1352270E+01 0.5064009E-02 -0.3562576E-02 0.1501433E-02
45 -0.272690 0.952079 1.556086 0.6723288E-02 0.2626470E-01 0.5022705E-03 0.6283624E+00 -0.1352032E+01 0.5065106E-02 -0.3564038E-02 0.1501069E-02
47 -1.181055 -1.215864 0.117524 0.1072217E-01 0.4213450E-01 0.1485736E-02 0.8526681E+00 -0.1493292E+01 0.8519365E-02 -0.6505104E-02 0.2014261E-02
51 -2.685975 0.617254 0.071590 0.3028223E-01 0.1205252E+00 0.1974894E-01 0.1682087E+01 -0.3665736E+01 0.2853477E-01 -0.2693825E-01 0.1596522E-02
55 -2.130526 1.074700 1.546068 0.2156701E-01 0.7491378E-01 0.6291329E-02 0.1537097E+01 -0.2101932E+01 0.1728354E-01 -0.1583863E-01 0.1444908E-02
56 -1.645344 -1.528041 1.535482 0.3869145E-02 0.1562752E-01 0.2083480E-03 0.4204827E+00 -0.1356358E+01 0.2878383E-02 -0.1849885E-02 0.1028498E-02
58 -1.610851 -0.365093 -1.296656 0.7359459E-02 0.2566538E-01 0.7325883E-03 0.7476102E+00 -0.2235180E+01 0.5077051E-02 -0.3737757E-02 0.1339294E-02
64 -0.512447 2.213128 1.565224 0.4071134E-02 0.1650723E-01 0.2482202E-03 0.4333094E+00 -0.1553734E+01 0.3049235E-02 -0.1971664E-02 0.1077572E-02
69 0.137324 -2.376193 1.538440 0.2124164E-01 0.7348061E-01 0.5981726E-02 0.1527873E+01 -0.2064636E+01 0.1692465E-01 -0.1547914E-01 0.1445508E-02
70 1.985801 1.306992 1.536994 0.2089701E-01 0.7191848E-01 0.5680781E-02 0.1519076E+01 -0.2036598E+01 0.1653848E-01 -0.1509735E-01 0.1441137E-02
71 -0.470996 1.623532 0.138540 0.1078176E-01 0.4283376E-01 0.1502830E-02 0.8465308E+00 -0.1467494E+01 0.8649797E-02 -0.6591155E-02 0.2058643E-02
72 1.080150 -1.160942 -1.364740 0.7437635E-02 0.2592006E-01 0.8153964E-03 0.7534169E+00 -0.2908404E+01 0.5133701E-02 -0.3787389E-02 0.1346313E-02
74 -0.000568 0.000471 3.115070 0.1184440E-01 0.5822531E-01 0.2273621E-02 0.7283778E+00 -0.1249318E+01 0.1147130E-01 -0.8386278E-02 0.3085025E-02
78 -2.616692 -0.193636 0.965083 0.2613025E-01 0.9965583E-01 0.1199345E-01 0.1591047E+01 -0.2396465E+01 0.2321585E-01 -0.2151775E-01 0.1698106E-02
82 0.448468 1.525303 -1.368670 0.7421068E-02 0.2592131E-01 0.8112256E-03 0.7505856E+00 -0.2864497E+01 0.5130892E-02 -0.3781456E-02 0.1349436E-02
85 0.642605 -2.675838 0.113309 0.3157570E-01 0.1298326E+00 0.2484257E-01 0.1674240E+01 -0.9752920E+01 0.3069590E-01 -0.2893364E-01 0.1762262E-02
88 1.409205 -2.137291 1.038025 0.2822227E-01 0.1113379E+00 0.1722581E-01 0.1619162E+01 -0.4311010E+01 0.2606773E-01 -0.2430099E-01 0.1766737E-02
89 2.182565 -0.665647 1.576289 0.4093579E-02 0.1664144E-01 0.2559358E-03 0.4337713E+00 -0.1600767E+01 0.3074348E-02 -0.1988335E-02 0.1086013E-02
92 0.964155 -0.225178 1.554433 0.6645549E-02 0.2599083E-01 0.4907270E-03 0.6227940E+00 -0.1349735E+01 0.5006261E-02 -0.3514814E-02 0.1491447E-02
98 1.149935 2.275945 1.042219 0.2801180E-01 0.1109757E+00 0.1734074E-01 0.1604305E+01 -0.4833186E+01 0.2591424E-01 -0.2408455E-01 0.1829692E-02
101 2.005215 1.880280 0.108798 0.3165389E-01 0.1306706E+00 0.2523747E-01 0.1670374E+01 -0.1076150E+02 0.3087296E-01 -0.2907828E-01 0.1794684E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -0.492605 1.920343 1.409022 0.3985974E-02 0.1619830E-01 0.1530841E-03 0.4262860E+00 -0.5208304E+00 0.2987430E-02 -0.1925284E-02 0.1062146E-02
59 -1.463078 -1.419394 1.426237 0.3841931E-02 0.1554524E-01 0.1532038E-03 0.4177646E+00 -0.6879328E+00 0.2861466E-02 -0.1836624E-02 0.1024843E-02
62 0.004440 -0.000367 1.854710 0.3792898E-02 0.1476943E-01 0.7817544E-04 0.4303957E+00 -0.1894289E-01 0.2726435E-02 -0.1760511E-02 0.9659236E-03
84 1.897618 -0.514501 1.404696 0.3982633E-02 0.1623475E-01 0.1494715E-03 0.4247350E+00 -0.4985713E+00 0.2993103E-02 -0.1927518E-02 0.1065585E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 76 1 13 2.410925 2.412845 30
2 65 1 24 1.868338 1.868507 25
3 75 1 33 1.814644 1.814994 24
4 81 1 39 1.865476 1.865997 26
5 73 1 41 1.727846 1.727858 23
6 124 2 5 1.739889 1.739908 22
7 97 3 15 2.291416 2.292524 30
8 90 3 23 1.739659 1.739671 23
9 77 3 25 1.987524 1.987743 28
10 125 3 26 1.740035 1.740053 23
11 91 3 34 2.035457 2.036284 28
12 103 3 40 2.234343 2.234891 27
13 54 4 16 2.528186 2.529491 31
14 114 4 21 1.730677 1.730690 21
15 67 4 22 1.857686 1.858088 23
16 63 4 27 2.024159 2.024386 27
17 111 4 35 1.813447 1.813886 25
18 53 4 38 2.100851 2.101748 30
19 102 5 13 2.292396 2.293513 27
20 122 5 18 1.988704 1.988928 24
21 120 5 28 1.739653 1.739664 22
22 121 5 29 2.233479 2.234022 27
23 96 5 39 2.033461 2.034294 28
24 99 6 8 1.729632 1.729643 22
25 83 6 15 2.556072 2.557359 33
26 95 6 20 2.012664 2.012945 29
27 80 6 27 1.848611 1.849006 25
28 105 6 31 2.107284 2.108217 27
29 100 6 40 1.823087 1.823596 26
30 50 7 9 1.728096 1.728108 25
31 49 7 16 2.409215 2.411200 31
32 66 7 25 1.874207 1.874359 25
33 46 7 32 1.857827 1.858325 24
34 48 7 38 1.815654 1.816006 24
35 57 10 16 2.311298 2.312639 30
36 113 10 17 1.728185 1.728218 23
37 42 10 24 2.006426 2.006758 26
38 61 10 32 2.059667 2.060657 28
39 112 10 35 2.279119 2.279771 27
40 110 10 37 1.728577 1.728617 22
41 87 11 13 2.543620 2.544889 32
42 119 11 19 1.729344 1.729354 21
43 123 11 20 1.854571 1.854976 22
44 115 11 22 2.009053 2.009338 26
45 118 11 29 1.823768 1.824284 24
46 86 11 33 2.102668 2.103584 29
47 104 12 15 2.413457 2.415445 27
48 107 12 18 1.872243 1.872401 25
49 109 12 30 1.727141 1.727153 22
50 108 12 31 1.812348 1.812684 23
51 106 12 34 1.864931 1.865458 25
52 117 13 36 1.759895 1.759941 25
53 60 14 17 3.090704 3.134956 35
54 79 14 23 3.117101 3.177399 35
55 93 14 28 3.117819 3.179064 35
56 116 14 36 1.637339 1.637346 23
57 94 15 36 1.760531 1.760586 25
58 68 16 36 1.758301 1.758348 26

Timing

Factor
Cpu 138147.34
System 496.10
Elapsed 139417.41


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