GENERAL INFO

Title: /AsMoW As01Mo04W08O40-0H-iso-322156818
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115880
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O40W8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 2.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.19

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -393.4281 eV
Kinetic Energy 413.6488 eV
Coulomb (Steric+OrbInt) Energy -92.2389 eV
XC Energy -371.2636 eV
Solvation -10.3059 eV
Total Bonding Energy -453.5877 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075995
Orthogonalized Fragments: 0.00054834786399
SCF: 0.00030544016148

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
-1.03669491 0.75642475 0.15197439 1.29228903

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.37893571 -0.07611515 4.34044189 0.47063843 -3.90600546 5.90829729

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.741630 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.404 41.596 228.440 319.440
Internal Energy (kcal.mol-1): 0.889 0.889 123.682 125.459
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.810 228.771
G (kJ.mol-1 // kcal.mol-1) -43635.6 // -10429.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.115189 -2.542722 2.598196
Mo 0.093960 2.522447 -2.608940
Mo -0.094972 2.541704 2.591386
Mo -2.610791 -0.116330 -2.531111
W -0.116594 -2.521993 -2.573162
W 2.525783 -2.573658 0.111322
W 2.520325 2.583576 -0.124437
W -2.514326 2.585646 0.108313
W -2.517770 -2.581298 -0.094010
W -2.569148 0.115528 2.525500
W 2.574706 -0.104125 2.524365
W 2.575665 0.106619 -2.524509
O 0.989677 -0.972651 0.981136
O -0.970658 -0.993929 -0.971278
O 0.982916 0.972403 -0.980212
O -0.982661 0.973581 0.969555
O -2.997548 -1.161140 1.133542
O 3.005660 -1.158462 -1.137968
O -2.998131 1.168543 -1.154132
O 2.989365 1.159118 1.147827
O 1.159507 -1.133532 -2.994785
O 1.159830 1.136793 3.016640
O -1.163137 1.155322 -3.014747
O -1.166120 -1.149921 2.991408
O -1.145590 3.008307 -1.155631
O -1.147843 -3.018810 1.156516
O 1.148696 3.000883 1.166024
O 1.141019 -2.992736 -1.156458
O 3.410491 -1.531836 1.514533
O -3.415575 -1.533713 -1.513373
O 3.416613 1.521949 -1.500783
O -3.410386 1.518687 1.496036
O 1.526408 -1.510978 3.419985
O 1.542143 1.514329 -3.414271
O -1.527870 1.501544 3.413347
O -1.515418 -1.496530 -3.419234
O -1.511083 -3.410757 -1.535804
O -1.511803 3.414183 1.532752
O 1.507284 -3.419128 1.523497
O 1.506826 3.415422 -1.517638
O -0.211762 -3.728160 3.790421
O 0.211719 -3.711851 -3.777332
O -0.217649 3.720385 -3.793934
O 0.222404 3.725952 3.787212
O 3.717446 -3.777734 -0.209220
O 3.717397 3.781502 0.201340
O -3.713571 3.784471 -0.207033
O -3.718535 -3.779890 0.214569
O -3.797154 0.205867 -3.723877
O -3.773731 -0.206671 3.716450
O 3.776583 0.211223 3.720213
O 3.778237 -0.214214 -3.717693
As 0.003876 -0.003813 -0.000413

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 0.115189 -2.542722 2.598196 0.1240648E+06
2 0.093960 2.522447 -2.608940 0.1240647E+06
3 -0.094972 2.541704 2.591386 0.1240648E+06
4 -2.610791 -0.116330 -2.531111 0.1240648E+06
5 -0.116594 -2.521993 -2.573162 0.4361414E+07
6 2.525783 -2.573658 0.111322 0.4361414E+07
7 2.520325 2.583576 -0.124437 0.4361414E+07
8 -2.514326 2.585646 0.108313 0.4361414E+07
9 -2.517770 -2.581298 -0.094010 0.4361414E+07
10 -2.569148 0.115528 2.525500 0.4361414E+07
11 2.574706 -0.104125 2.524365 0.4361414E+07
12 2.575665 0.106619 -2.524509 0.4361414E+07
13 0.989677 -0.972651 0.981136 0.3190189E+03
14 -0.970658 -0.993929 -0.971278 0.3190197E+03
15 0.982916 0.972403 -0.980212 0.3190217E+03
16 -0.982661 0.973581 0.969555 0.3190220E+03
17 -2.997548 -1.161140 1.133542 0.3188766E+03
18 3.005660 -1.158462 -1.137968 0.3188728E+03
19 -2.998131 1.168543 -1.154132 0.3189553E+03
20 2.989365 1.159118 1.147827 0.3188804E+03
21 1.159507 -1.133532 -2.994785 0.3188718E+03
22 1.159830 1.136793 3.016640 0.3189500E+03
23 -1.163137 1.155322 -3.014747 0.3190275E+03
24 -1.166120 -1.149921 2.991408 0.3189467E+03
25 -1.145590 3.008307 -1.155631 0.3189455E+03
26 -1.147843 -3.018810 1.156516 0.3189427E+03
27 1.148696 3.000883 1.166024 0.3189415E+03
28 1.141019 -2.992736 -1.156458 0.3188726E+03
29 3.410491 -1.531836 1.514533 0.3189874E+03
30 -3.415575 -1.533713 -1.513373 0.3190624E+03
31 3.416613 1.521949 -1.500783 0.3189849E+03
32 -3.410386 1.518687 1.496036 0.3189886E+03
33 1.526408 -1.510978 3.419985 0.3190592E+03
34 1.542143 1.514329 -3.414271 0.3190529E+03
35 -1.527870 1.501544 3.413347 0.3190513E+03
36 -1.515418 -1.496530 -3.419234 0.3190477E+03
37 -1.511083 -3.410757 -1.535804 0.3189862E+03
38 -1.511803 3.414183 1.532752 0.3190471E+03
39 1.507284 -3.419128 1.523497 0.3190488E+03
40 1.506826 3.415422 -1.517638 0.3190476E+03
41 -0.211762 -3.728160 3.790421 0.3195551E+03
42 0.211719 -3.711851 -3.777332 0.3194043E+03
43 -0.217649 3.720385 -3.793934 0.3195511E+03
44 0.222404 3.725952 3.787212 0.3195552E+03
45 3.717446 -3.777734 -0.209220 0.3194052E+03
46 3.717397 3.781502 0.201340 0.3194034E+03
47 -3.713571 3.784471 -0.207033 0.3194033E+03
48 -3.718535 -3.779890 0.214569 0.3194043E+03
49 -3.797154 0.205867 -3.723877 0.3195547E+03
50 -3.773731 -0.206671 3.716450 0.3194051E+03
51 3.776583 0.211223 3.720213 0.3194043E+03
52 3.778237 -0.214214 -3.717693 0.3194050E+03
53 0.003876 -0.003813 -0.000413 0.4276077E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.166840 -1.118452 -1.343387 0.2771366E-01 0.1123954E+00 0.1767511E-01 0.1556041E+01 -0.4910446E+01 0.2601973E-01 -0.2394061E-01 0.2079122E-02
58 -0.163664 2.892455 0.175056 0.5340013E-02 0.2199845E-01 0.5425217E-03 0.5110439E+00 -0.2810590E+01 0.4134833E-02 -0.2770052E-02 0.1364780E-02
59 0.171949 2.898053 -0.171753 0.5323985E-02 0.2193537E-01 0.5288560E-03 0.5099522E+00 -0.2535346E+01 0.4121978E-02 -0.2760114E-02 0.1361865E-02
61 -2.886047 -0.174613 -0.189808 0.5316990E-02 0.2208827E-01 0.5297322E-03 0.5053139E+00 -0.2433092E+01 0.4146441E-02 -0.2770815E-02 0.1375626E-02
62 -0.518580 1.664578 -0.546395 0.8747804E-02 0.3401547E-01 0.9386421E-03 0.7523762E+00 -0.1465049E+01 0.6735596E-02 -0.4967325E-02 0.1768271E-02
63 -0.526055 -0.543706 1.657469 0.8835815E-02 0.3426567E-01 0.9612576E-03 0.7594484E+00 -0.1475985E+01 0.6795237E-02 -0.5024057E-02 0.1771180E-02
65 -2.884794 0.148537 0.133603 0.5361318E-02 0.2196281E-01 0.5585664E-03 0.5152816E+00 -0.3524827E+01 0.4132011E-02 -0.2773320E-02 0.1358691E-02
66 1.100242 1.357059 -2.172461 0.2795678E-01 0.1131692E+00 0.1758813E-01 0.1568063E+01 -0.4213702E+01 0.2625555E-01 -0.2421880E-01 0.2036747E-02
70 -1.228696 -2.179376 -1.223917 0.2970634E-01 0.1226840E+00 0.2214601E-01 0.1600444E+01 -0.9221758E+01 0.2862854E-01 -0.2658608E-01 0.2042465E-02
74 -2.170627 1.278818 1.166160 0.2944324E-01 0.1210624E+00 0.2137325E-01 0.1598012E+01 -0.7802506E+01 0.2823787E-01 -0.2621013E-01 0.2027737E-02
76 -1.407740 -1.055000 -2.158572 0.2756394E-01 0.1103482E+00 0.1580993E-01 0.1570665E+01 -0.3112522E+01 0.2561303E-01 -0.2363901E-01 0.1974013E-02
77 -1.658330 -0.536980 0.526411 0.9076299E-02 0.3536164E-01 0.1005706E-02 0.7695948E+00 -0.1455299E+01 0.7027528E-02 -0.5214647E-02 0.1812881E-02
80 -1.664992 0.515984 -0.551670 0.8734541E-02 0.3391672E-01 0.9369129E-03 0.7526611E+00 -0.1469667E+01 0.6716444E-02 -0.4953709E-02 0.1762735E-02
81 -0.175394 0.170189 2.894560 0.5319514E-02 0.2201459E-01 0.5336980E-03 0.5074061E+00 -0.2567507E+01 0.4134530E-02 -0.2765411E-02 0.1369119E-02
83 -1.738498 1.747368 -1.755694 0.1207090E-01 0.6086463E-01 0.2462438E-02 0.7191419E+00 -0.1247351E+01 0.1196787E-01 -0.8719577E-02 0.3248290E-02
85 -0.508346 -1.675790 0.555940 0.8731581E-02 0.3389690E-01 0.9319671E-03 0.7526760E+00 -0.1464624E+01 0.6712540E-02 -0.4950856E-02 0.1761684E-02
86 -0.544782 0.523397 -1.672689 0.8455657E-02 0.3262220E-01 0.8760051E-03 0.7413310E+00 -0.1482251E+01 0.6444695E-02 -0.4733838E-02 0.1710857E-02
89 -1.735934 -1.753942 1.737446 0.1223327E-01 0.6177771E-01 0.2537403E-02 0.7244679E+00 -0.1249945E+01 0.1216112E-01 -0.8877807E-02 0.3283311E-02
98 -0.156948 -2.889077 -0.154631 0.5498035E-02 0.2250715E-01 0.5857077E-03 0.5243708E+00 -0.3485810E+01 0.4242945E-02 -0.2859103E-02 0.1383842E-02
101 -1.060259 2.161275 1.400456 0.2748899E-01 0.1102307E+00 0.1597878E-01 0.1565219E+01 -0.3297807E+01 0.2556076E-01 -0.2356383E-01 0.1996925E-02
104 -0.183040 -0.163378 -2.900916 0.5329263E-02 0.2200067E-01 0.5270786E-03 0.5092791E+00 -0.2432708E+01 0.4133632E-02 -0.2767096E-02 0.1366536E-02
106 -1.080145 1.370550 2.164141 0.2768773E-01 0.1115360E+00 0.1672019E-01 0.1565586E+01 -0.3684864E+01 0.2586513E-01 -0.2384627E-01 0.2018867E-02
109 2.174436 1.261021 -1.190876 0.2932501E-01 0.1203775E+00 0.2116297E-01 0.1596362E+01 -0.7976738E+01 0.2806984E-01 -0.2604530E-01 0.2024540E-02
112 1.667726 -0.533273 -0.528922 0.9095852E-02 0.3540109E-01 0.1008114E-02 0.7714993E+00 -0.1455226E+01 0.7038177E-02 -0.5226083E-02 0.1812094E-02
120 0.187766 -2.900023 0.198372 0.5418784E-02 0.2250773E-01 0.5334542E-03 0.5118208E+00 -0.2165405E+01 0.4231285E-02 -0.2835638E-02 0.1395647E-02
124 1.048762 2.160628 -1.415543 0.2751811E-01 0.1100830E+00 0.1563197E-01 0.1570087E+01 -0.3026256E+01 0.2554884E-01 -0.2357692E-01 0.1971922E-02
125 0.531788 -0.536756 -1.653805 0.9110223E-02 0.3550176E-01 0.1017732E-02 0.7713384E+00 -0.1459890E+01 0.7057955E-02 -0.5240470E-02 0.1817485E-02
128 0.542143 -1.658328 -0.521360 0.9164981E-02 0.3571349E-01 0.1030004E-02 0.7744620E+00 -0.1459876E+01 0.7104697E-02 -0.5281020E-02 0.1823677E-02
129 0.172101 -0.182415 2.893191 0.5319080E-02 0.2202470E-01 0.5323690E-03 0.5071044E+00 -0.2544889E+01 0.4136151E-02 -0.2766127E-02 0.1370024E-02
130 0.529919 1.660979 0.540666 0.8750487E-02 0.3387290E-01 0.9356827E-03 0.7559292E+00 -0.1471157E+01 0.6712380E-02 -0.4956535E-02 0.1755845E-02
135 0.167888 0.182442 -2.891030 0.5352159E-02 0.2213241E-01 0.5470898E-03 0.5098779E+00 -0.2771655E+01 0.4158936E-02 -0.2784769E-02 0.1374166E-02
136 0.523710 0.543394 1.668555 0.8723408E-02 0.3382979E-01 0.9289072E-03 0.7529929E+00 -0.1465627E+01 0.6699697E-02 -0.4941948E-02 0.1757749E-02
137 1.661542 0.536607 0.524135 0.9150637E-02 0.3575811E-01 0.1031502E-02 0.7714791E+00 -0.1458647E+01 0.7109127E-02 -0.5278728E-02 0.1830399E-02
140 1.741497 -1.734591 -1.736630 0.1237634E-01 0.6255160E-01 0.2596160E-02 0.7295056E+00 -0.1241065E+01 0.1232659E-01 -0.9015278E-02 0.3311311E-02
142 1.074759 -2.163749 1.394324 0.2772422E-01 0.1114931E+00 0.1655797E-01 0.1569631E+01 -0.3501593E+01 0.2587397E-01 -0.2387467E-01 0.1999300E-02
144 2.176118 -1.270756 1.188984 0.2963652E-01 0.1219949E+00 0.2178810E-01 0.1603185E+01 -0.8298118E+01 0.2848166E-01 -0.2646461E-01 0.2017059E-02
148 1.730811 1.742679 1.755049 0.1224367E-01 0.6187726E-01 0.2542482E-02 0.7243274E+00 -0.1245166E+01 0.1218035E-01 -0.8891388E-02 0.3288964E-02
149 2.884399 0.172820 -0.166260 0.5484942E-02 0.2262144E-01 0.5619784E-03 0.5196525E+00 -0.2563329E+01 0.4260043E-02 -0.2864727E-02 0.1395316E-02
153 1.106303 -1.353607 2.173127 0.2805839E-01 0.1139109E+00 0.1795815E-01 0.1567301E+01 -0.4467794E+01 0.2642401E-01 -0.2437030E-01 0.2053713E-02
165 2.879764 -0.167698 0.170619 0.5498328E-02 0.2264676E-01 0.5723772E-03 0.5211846E+00 -0.2796444E+01 0.4266257E-02 -0.2870825E-02 0.1395432E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.756441 -0.546916 -1.718435 0.4123341E-01 0.1742747E+00 0.6930456E-01 0.1945932E+01 0.9085782E-02 0.4317607E-01 -0.4278345E-01 0.3926153E-03
56 -3.168071 -3.230383 0.072370 0.2526194E+00 0.9198251E+00 0.3445885E+01 0.7562856E+01 0.1594540E-02 0.4431586E+00 -0.6563608E+00 -0.2132023E+00
57 -1.783423 -2.797499 0.573919 0.1525335E+00 0.6402814E+00 0.1318673E+01 0.4686527E+01 0.1442504E-01 0.2317426E+00 -0.3034148E+00 -0.7167223E-01
60 -3.014884 -0.865901 -1.980888 0.1418465E+00 0.5562585E+00 0.1044217E+01 0.4779335E+01 0.5892636E-01 0.2034825E+00 -0.2679004E+00 -0.6441786E-01
64 -2.890116 0.029628 0.014646 0.5375016E-02 0.2160005E-01 0.6344665E-03 0.5261683E+00 0.3432628E+01 0.4073560E-02 -0.2747109E-02 0.1326451E-02
67 -3.245586 0.055441 -3.169707 0.2425559E+00 0.8617761E+00 0.3105497E+01 0.7543479E+01 0.9263659E-03 0.4144956E+00 -0.6135471E+00 -0.1990516E+00
69 -3.221441 -0.058288 3.170450 0.2526999E+00 0.9205265E+00 0.3449484E+01 0.7561104E+01 0.1279273E-02 0.4434293E+00 -0.6567270E+00 -0.2132977E+00
71 -2.998253 0.861887 1.965432 0.1465068E+00 0.5776587E+00 0.1141147E+01 0.4857040E+01 0.4138501E-01 0.2131811E+00 -0.2819475E+00 -0.6876641E-01
72 -2.755961 1.827809 -0.560963 0.1333928E+00 0.5593382E+00 0.9876357E+00 0.4290351E+01 0.1136512E-01 0.1932129E+00 -0.2465913E+00 -0.5337836E-01
73 -2.971777 2.006097 0.843751 0.1347434E+00 0.5304537E+00 0.9485661E+00 0.4600569E+01 0.2880081E-01 0.1900918E+00 -0.2475702E+00 -0.5747840E-01
75 -2.780715 -0.563975 1.781236 0.1406545E+00 0.5932592E+00 0.1112749E+01 0.4418666E+01 0.9039710E-02 0.2081021E+00 -0.2678894E+00 -0.5978732E-01
78 -3.163805 3.234769 -0.061820 0.2523854E+00 0.9190322E+00 0.3439832E+01 0.7557696E+01 0.1694951E-02 0.4425789E+00 -0.6553998E+00 -0.2128209E+00
79 -2.796154 0.563564 -1.800763 0.1370746E+00 0.5777498E+00 0.1033523E+01 0.4346451E+01 0.1856076E-01 0.2009234E+00 -0.2574093E+00 -0.5648591E-01
82 0.010169 0.026238 -2.900039 0.5384275E-02 0.2158085E-01 0.6449630E-03 0.5281492E+00 0.2663219E+01 0.4071722E-02 -0.2748230E-02 0.1323491E-02
84 -1.970885 -3.003129 -0.860851 0.1424448E+00 0.5611188E+00 0.1072104E+01 0.4771291E+01 0.3876178E-01 0.2050724E+00 -0.2698650E+00 -0.6479265E-01
88 -1.706847 -1.749458 -0.523261 0.4807121E-01 0.1961233E+00 0.9337928E-01 0.2233019E+01 0.1335625E-01 0.5093500E-01 -0.5283919E-01 -0.1904186E-02
90 -1.711421 1.740900 0.528977 0.4789922E-01 0.1958832E+00 0.9283815E-01 0.2222441E+01 0.1157846E-01 0.5078631E-01 -0.5260182E-01 -0.1815518E-02
92 -1.781276 2.793477 -0.567034 0.1506132E+00 0.6327125E+00 0.1283925E+01 0.4643498E+01 0.1479832E-01 0.2278687E+00 -0.2975593E+00 -0.6969060E-01
94 -1.969304 3.008222 0.866661 0.1481961E+00 0.5826288E+00 0.1168127E+01 0.4908503E+01 0.4357780E-01 0.2162646E+00 -0.2868720E+00 -0.7060739E-01
95 -1.843367 0.551266 -2.768134 0.1174841E+00 0.4876029E+00 0.7299762E+00 0.3982709E+01 0.6230325E-02 0.1621830E+00 -0.2024652E+00 -0.4028227E-01
96 -1.737568 0.534305 1.709921 0.4823167E-01 0.1973606E+00 0.9437918E-01 0.2231378E+01 0.1299885E-01 0.5124285E-01 -0.5314556E-01 -0.1902708E-02
97 -2.003174 0.851416 2.979458 0.1414138E+00 0.5554141E+00 0.1053906E+01 0.4762291E+01 0.3590052E-01 0.2027792E+00 -0.2667048E+00 -0.6392564E-01
103 -1.818727 -0.557012 2.756969 0.1376579E+00 0.5779691E+00 0.1057772E+01 0.4375663E+01 0.1036540E-01 0.2017031E+00 -0.2589139E+00 -0.5721082E-01
105 -0.856234 -2.976373 -2.008781 0.1397276E+00 0.5498887E+00 0.1028163E+01 0.4714932E+01 0.3308095E-01 0.1996768E+00 -0.2618814E+00 -0.6220460E-01
107 -0.530643 1.724294 1.746598 0.4155823E-01 0.1755406E+00 0.7065193E-01 0.1957330E+01 0.8647686E-02 0.4357304E-01 -0.4326094E-01 0.3120989E-03
108 -0.851046 1.979944 3.003202 0.1316198E+00 0.5154043E+00 0.8853129E+00 0.4553383E+01 0.4852853E-01 0.1836854E+00 -0.2385197E+00 -0.5483434E-01
110 -0.043474 -2.898569 -0.038827 0.5511664E-02 0.2207111E-01 0.6677039E-03 0.5369413E+00 0.3126735E+01 0.4172306E-02 -0.2826834E-02 0.1345472E-02
111 -0.549125 -2.775844 1.834315 0.1206384E+00 0.5048344E+00 0.7789738E+00 0.4020440E+01 0.4254050E-02 0.1687081E+00 -0.2112076E+00 -0.4249950E-01
113 -0.861250 -1.964517 -3.004825 0.1478980E+00 0.5811178E+00 0.1162136E+01 0.4904778E+01 0.4405009E-01 0.2156135E+00 -0.2859476E+00 -0.7033409E-01
114 -0.002215 -0.005893 2.898784 0.5362724E-02 0.2151077E-01 0.6412230E-03 0.5263399E+00 0.2573583E+01 0.4056877E-02 -0.2736062E-02 0.1320815E-02
115 0.530218 1.714266 -1.760220 0.4216158E-01 0.1782922E+00 0.7327416E-01 0.1973978E+01 0.9172460E-02 0.4437973E-01 -0.4418642E-01 0.1933116E-03
116 -0.557166 2.761752 -1.838353 0.1218763E+00 0.5095776E+00 0.7965863E+00 0.4051365E+01 0.2611308E-02 0.1709498E+00 -0.2145052E+00 -0.4355539E-01
117 -0.840830 2.980379 2.019466 0.1253588E+00 0.4900868E+00 0.7942684E+00 0.4415008E+01 0.4057800E-01 0.1718368E+00 -0.2211520E+00 -0.4931515E-01
118 -0.008485 2.899534 0.014950 0.5371566E-02 0.2148868E-01 0.6378750E-03 0.5283296E+00 0.2799888E+01 0.4054492E-02 -0.2736815E-02 0.1317677E-02
119 -0.471936 0.466709 0.466541 0.1876931E+00 0.5206736E+00 0.1409305E+01 0.8143195E+01 0.2837267E-02 0.2634434E+00 -0.3967184E+00 -0.1332750E+00
121 -0.533371 -1.720332 -1.733555 0.4926709E-01 0.2022532E+00 0.9972026E-01 0.2255862E+01 0.1150319E-01 0.5271950E-01 -0.5487571E-01 -0.2156208E-02
122 -0.561724 -1.804117 2.786889 0.1336845E+00 0.5629404E+00 0.9784211E+00 0.4278445E+01 0.1501568E-01 0.1941779E+00 -0.2476208E+00 -0.5344286E-01
123 -0.572725 1.796077 -2.803717 0.1451216E+00 0.6076961E+00 0.1161419E+01 0.4544436E+01 0.2500238E-01 0.2163508E+00 -0.2807776E+00 -0.6442682E-01
131 -0.464924 -0.481480 -0.467816 0.1872814E+00 0.5192646E+00 0.1400982E+01 0.8135461E+01 0.3039305E-02 0.2625631E+00 -0.3953101E+00 -0.1327470E+00
132 0.543920 -1.724541 1.755239 0.4218892E-01 0.1787615E+00 0.7342144E-01 0.1970924E+01 0.8862051E-02 0.4447380E-01 -0.4425723E-01 0.2165704E-03
133 0.060466 -3.166344 -3.225147 0.2526152E+00 0.9216344E+00 0.3450111E+01 0.7547797E+01 0.1251993E-02 0.4434520E+00 -0.6564953E+00 -0.2130434E+00
134 -0.059040 -3.177269 3.236203 0.2426134E+00 0.8633180E+00 0.3110498E+01 0.7532984E+01 0.9669378E-03 0.4148597E+00 -0.6138898E+00 -0.1990302E+00
138 0.568217 1.796300 2.796951 0.1343612E+00 0.5652553E+00 0.9881981E+00 0.4296933E+01 0.1430119E-01 0.1954119E+00 -0.2495099E+00 -0.5409806E-01
139 0.562904 -1.779615 -2.781047 0.1422220E+00 0.6000185E+00 0.1140059E+01 0.4450340E+01 0.8734360E-02 0.2112650E+00 -0.2725254E+00 -0.6126038E-01
141 0.860893 -1.985086 3.010813 0.1384196E+00 0.5424135E+00 0.9889448E+00 0.4705570E+01 0.5671262E-01 0.1967508E+00 -0.2578982E+00 -0.6114740E-01
143 0.475929 0.466032 -0.472241 0.1874387E+00 0.5197033E+00 0.1403430E+01 0.8139979E+01 0.2090220E-02 0.2628828E+00 -0.3958398E+00 -0.1329570E+00
145 0.847652 -2.984102 2.017108 0.1276782E+00 0.4980551E+00 0.8255414E+00 0.4479164E+01 0.4167239E-01 0.1759621E+00 -0.2274105E+00 -0.5144834E-01
146 0.551370 -2.756428 -1.816095 0.1354935E+00 0.5703424E+00 0.1024620E+01 0.4318585E+01 0.8323322E-02 0.1976850E+00 -0.2527845E+00 -0.5509946E-01
147 0.859349 1.978154 -3.012268 0.1357427E+00 0.5309728E+00 0.9463784E+00 0.4653018E+01 0.5368115E-01 0.1914382E+00 -0.2501333E+00 -0.5869502E-01
150 0.836099 2.971476 -2.019936 0.1183331E+00 0.4608834E+00 0.6971239E+00 0.4264479E+01 0.3220285E-01 0.1587067E+00 -0.2021926E+00 -0.4348587E-01
151 0.560534 2.766175 1.835165 0.1293198E+00 0.5439252E+00 0.9104498E+00 0.4189697E+01 0.8315905E-02 0.1856076E+00 -0.2352339E+00 -0.4962631E-01
152 1.720505 -1.734799 0.536410 0.4817969E-01 0.1967531E+00 0.9387425E-01 0.2234249E+01 0.1104882E-01 0.5110866E-01 -0.5302905E-01 -0.1920383E-02
154 2.978750 2.006312 -0.853991 0.1384102E+00 0.5444288E+00 0.1006459E+01 0.4687616E+01 0.3059582E-01 0.1970745E+00 -0.2580418E+00 -0.6096731E-01
155 1.714508 1.739340 -0.541988 0.4780109E-01 0.1955306E+00 0.9230234E-01 0.2218851E+01 0.1261578E-01 0.5066566E-01 -0.5244866E-01 -0.1783001E-02
156 2.977520 -2.007168 0.855279 0.1374003E+00 0.5404603E+00 0.9903139E+00 0.4664754E+01 0.3050229E-01 0.1951231E+00 -0.2551312E+00 -0.6000807E-01
157 1.972316 -3.004722 0.862778 0.1457502E+00 0.5731781E+00 0.1126475E+01 0.4852949E+01 0.4223080E-01 0.2114299E+00 -0.2795652E+00 -0.6813533E-01
158 2.014037 0.853162 -2.978948 0.1371678E+00 0.5385190E+00 0.9856966E+00 0.4668374E+01 0.3174670E-01 0.1945035E+00 -0.2543772E+00 -0.5987375E-01
159 3.000508 -0.863716 1.975460 0.1445867E+00 0.5702046E+00 0.1108746E+01 0.4813521E+01 0.4088616E-01 0.2093963E+00 -0.2762414E+00 -0.6684511E-01
161 1.741227 0.529636 -1.714638 0.4833807E-01 0.1975871E+00 0.9478871E-01 0.2237021E+01 0.1194330E-01 0.5134812E-01 -0.5329946E-01 -0.1951346E-02
162 2.005610 -0.849643 2.981424 0.1338385E+00 0.5250562E+00 0.9332352E+00 0.4595957E+01 0.2878967E-01 0.1880567E+00 -0.2448493E+00 -0.5679264E-01
163 1.818447 -0.552811 -2.758918 0.1395435E+00 0.5878219E+00 0.1093462E+01 0.4400988E+01 0.7463930E-02 0.2057619E+00 -0.2645683E+00 -0.5880640E-01
164 1.743716 -0.528727 1.715293 0.4886447E-01 0.2000650E+00 0.9747840E-01 0.2249559E+01 0.1234354E-01 0.5209657E-01 -0.5417691E-01 -0.2080336E-02
166 2.754172 1.822911 0.549956 0.1305096E+00 0.5499764E+00 0.9454361E+00 0.4207327E+01 0.1135301E-01 0.1880765E+00 -0.2386589E+00 -0.5058240E-01
167 2.765208 -1.817082 -0.552453 0.1369627E+00 0.5764492E+00 0.1048978E+01 0.4350334E+01 0.8720353E-02 0.2005643E+00 -0.2570163E+00 -0.5645200E-01
168 1.784907 -2.780330 -0.564275 0.1454538E+00 0.6136512E+00 0.1196105E+01 0.4517521E+01 0.9854741E-02 0.2177828E+00 -0.2821528E+00 -0.6437000E-01
169 2.788161 -0.567402 -1.782579 0.1447715E+00 0.6106648E+00 0.1184001E+01 0.4504178E+01 0.9377458E-02 0.2163834E+00 -0.2801006E+00 -0.6371722E-01
170 2.889346 -0.008393 0.013102 0.5530407E-02 0.2215988E-01 0.6743731E-03 0.5378249E+00 0.2850956E+01 0.4189902E-02 -0.2839834E-02 0.1350068E-02
171 3.226866 -0.066398 -3.170700 0.2527851E+00 0.9207968E+00 0.3451166E+01 0.7563135E+01 0.1130586E-02 0.4436374E+00 -0.6570756E+00 -0.2134382E+00
172 3.225505 0.065906 3.171967 0.2525380E+00 0.9208657E+00 0.3447099E+01 0.7550251E+01 0.1473123E-02 0.4431762E+00 -0.6561360E+00 -0.2129598E+00
173 3.171170 -3.225685 -0.061531 0.2528242E+00 0.9207235E+00 0.3451879E+01 0.7565685E+01 0.1234614E-02 0.4436999E+00 -0.6572190E+00 -0.2135190E+00
174 3.003942 0.859599 -1.968078 0.1443537E+00 0.5696983E+00 0.1105925E+01 0.4804869E+01 0.4016978E-01 0.2090049E+00 -0.2755853E+00 -0.6658038E-01
175 2.779383 0.569546 1.787214 0.1491802E+00 0.6296891E+00 0.1263767E+01 0.4592038E+01 0.1153939E-01 0.2254297E+00 -0.2934371E+00 -0.6800741E-01
176 1.786573 2.788522 0.563316 0.1436048E+00 0.6030229E+00 0.1159134E+01 0.4500159E+01 0.1225833E-01 0.2135746E+00 -0.2763935E+00 -0.6281888E-01
177 -2.975636 -2.013002 -0.845805 0.1305498E+00 0.5133221E+00 0.8856554E+00 0.4510070E+01 0.2504591E-01 0.1820170E+00 -0.2357034E+00 -0.5368644E-01
178 -2.757814 -1.821514 0.558404 0.1405467E+00 0.5919305E+00 0.1110542E+01 0.4422932E+01 0.7203866E-02 0.2077413E+00 -0.2674999E+00 -0.5975864E-01
179 -2.018821 -0.841968 -2.978379 0.1251332E+00 0.4876366E+00 0.7885771E+00 0.4423894E+01 0.3940661E-01 0.1711583E+00 -0.2204074E+00 -0.4924914E-01
180 -0.071963 3.163769 -3.243016 0.2421037E+00 0.8616068E+00 0.3096804E+01 0.7521535E+01 0.1728243E-02 0.4136264E+00 -0.6118510E+00 -0.1982247E+00
181 0.074054 3.175643 3.231408 0.2427139E+00 0.8622640E+00 0.3109868E+01 0.7547399E+01 0.1999632E-03 0.4148711E+00 -0.6141762E+00 -0.1993051E+00
182 0.479154 -0.469959 0.472228 0.1871258E+00 0.5190754E+00 0.1398563E+01 0.8127161E+01 0.2541431E-02 0.2622879E+00 -0.3948070E+00 -0.1325191E+00
183 3.168623 3.232218 0.051322 0.2525175E+00 0.9193630E+00 0.3442765E+01 0.7561569E+01 0.1421592E-02 0.4428866E+00 -0.6559325E+00 -0.2130459E+00
184 1.968720 3.008505 -0.867133 0.1542704E+00 0.6061257E+00 0.1273234E+01 0.5044924E+01 0.5019382E-01 0.2284317E+00 -0.3053320E+00 -0.7690028E-01
185 1.817711 0.555282 2.770111 0.1380249E+00 0.5780361E+00 0.1061725E+01 0.4394614E+01 0.9885945E-02 0.2021829E+00 -0.2598568E+00 -0.5767390E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
68 -2.326056 -0.010290 -0.027376 0.4709841E-02 0.1926412E-01 0.1806151E-03 0.4733776E+00 -0.3096254E+00 0.3590653E-02 -0.2365277E-02 0.1225376E-02
87 -0.003690 0.002111 2.320543 0.4657792E-02 0.1901698E-01 0.1741981E-03 0.4707298E+00 -0.3209431E+00 0.3542491E-02 -0.2330737E-02 0.1211754E-02
91 -1.090030 -1.126486 1.112096 0.5256337E-02 0.2041345E-01 0.1512316E-03 0.5364165E+00 -0.9940814E-01 0.3858496E-02 -0.2613630E-02 0.1244866E-02
93 0.008580 2.319063 -0.004712 0.4658588E-02 0.1896579E-01 0.1724052E-03 0.4721347E+00 -0.3186789E+00 0.3534066E-02 -0.2326684E-02 0.1207382E-02
99 0.021852 -2.323018 0.036457 0.4776926E-02 0.1950226E-01 0.1819594E-03 0.4787503E+00 -0.3339561E+00 0.3639406E-02 -0.2403248E-02 0.1236158E-02
100 -1.101792 1.099916 -1.129177 0.5118339E-02 0.1980492E-01 0.1430841E-03 0.5289182E+00 -0.7740078E-01 0.3737286E-02 -0.2523342E-02 0.1213944E-02
102 -0.023427 0.001699 -2.318885 0.4663556E-02 0.1902624E-01 0.1735060E-03 0.4714715E+00 -0.3242695E+00 0.3544804E-02 -0.2333048E-02 0.1211756E-02
126 1.090012 1.116836 1.121986 0.5251864E-02 0.2040175E-01 0.1509567E-03 0.5359631E+00 -0.5321842E-01 0.3855899E-02 -0.2611361E-02 0.1244538E-02
127 1.114556 -1.106903 -1.106425 0.5395761E-02 0.2104056E-01 0.1595428E-03 0.5436386E+00 -0.2656985E-01 0.3983363E-02 -0.2706585E-02 0.1276778E-02
160 2.326901 0.005296 -0.004311 0.4854687E-02 0.1984658E-01 0.1907192E-03 0.4832772E+00 -0.2853428E+00 0.3707405E-02 -0.2453165E-02 0.1254240E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 132 1 13 2.417589 2.419137 31
2 122 1 24 1.932942 1.933483 27
3 111 1 26 1.974931 1.975484 27
4 141 1 33 1.931676 1.932493 28
5 145 1 39 1.964941 1.965783 25
6 134 1 41 1.712763 1.712778 25
7 121 2 14 2.372855 2.374592 30
8 139 2 21 1.932362 1.932782 27
9 146 2 28 1.951984 1.952376 27
10 113 2 36 1.929797 1.930473 27
11 105 2 37 1.952079 1.952746 28
12 133 2 42 1.724407 1.724413 25
13 115 3 15 2.417775 2.419326 31
14 123 3 23 1.901053 1.901635 27
15 116 3 25 1.970952 1.971461 27
16 147 3 34 1.939612 1.940441 26
17 150 3 40 1.996130 1.997058 26
18 180 3 43 1.713584 1.713598 23
19 107 4 16 2.424322 2.425872 29
20 138 4 22 1.931099 1.931641 27
21 151 4 27 1.946590 1.947093 24
22 108 4 35 1.952114 1.952968 28
23 117 4 38 1.972140 1.972996 28
24 181 4 44 1.712650 1.712663 24
25 152 5 13 2.383154 2.384855 27
26 167 5 18 1.947765 1.948152 25
27 168 5 28 1.923659 1.924077 25
28 156 5 29 1.958852 1.959528 26
29 157 5 39 1.935561 1.936235 24
30 173 5 45 1.724125 1.724130 23
31 155 6 15 2.385761 2.387507 27
32 166 6 20 1.966655 1.967022 24
33 176 6 27 1.928938 1.929400 28
34 154 6 31 1.955687 1.956349 25
35 184 6 40 1.913154 1.913803 27
36 183 6 46 1.724569 1.724575 24
37 90 7 16 2.384636 2.386401 30
38 72 7 19 1.958575 1.958973 27
39 92 7 25 1.910402 1.910869 27
40 73 7 32 1.966494 1.967176 27
41 94 7 38 1.928873 1.929526 28
42 78 7 47 1.724765 1.724769 22
43 88 8 14 2.383882 2.385621 30
44 178 8 17 1.937503 1.937882 27
45 57 8 26 1.905763 1.906214 30
46 177 8 30 1.979414 1.980085 27
47 84 8 37 1.944271 1.944961 28
48 56 8 48 1.724436 1.724439 23
49 55 9 14 2.427611 2.429170 29
50 79 9 19 1.922759 1.923317 27
51 95 9 23 1.986631 1.987239 27
52 60 9 30 1.921573 1.922370 27
53 179 9 36 1.973210 1.974077 28
54 67 9 49 1.712880 1.712893 23
55 96 10 16 2.382049 2.383813 30
56 75 10 17 1.936738 1.937156 28
57 103 10 24 1.946001 1.946428 27
58 71 10 32 1.932959 1.933638 27
59 97 10 35 1.947709 1.948367 28
60 69 10 50 1.724295 1.724301 23
61 164 11 13 2.376597 2.378281 27
62 175 11 20 1.913788 1.914197 28
63 185 11 22 1.945272 1.945694 28
64 159 11 29 1.938210 1.938882 25
65 162 11 33 1.969848 1.970520 25
66 172 11 51 1.724530 1.724535 25
67 161 12 15 2.381446 2.383154 27
68 169 12 18 1.925570 1.925989 28
69 163 12 21 1.940268 1.940660 25
70 174 12 31 1.938650 1.939341 28
71 158 12 34 1.959972 1.960638 24
72 171 12 52 1.724181 1.724186 22
73 182 13 53 1.695255 1.695258 23
74 131 14 53 1.694882 1.694886 25
75 143 15 53 1.694557 1.694560 23
76 119 16 53 1.693928 1.693932 25
77 64 17 19 3.265099 3.274927 35
78 170 18 20 3.255196 3.264328 35
79 82 21 23 3.260970 3.269838 35
80 114 22 24 3.261861 3.270374 35
81 118 25 27 3.264030 3.272921 35
82 110 26 28 3.254139 3.265353 35

Timing

Factor
Cpu 217325.78
System 396.83
Elapsed 218795.68


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