GENERAL INFO

Title: /SiMo Si01Mo11O39-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114637
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo11O39Si
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: -6
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

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 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -320.7356 eV
Kinetic Energy 405.7336 eV
Coulomb (Steric+OrbInt) Energy -139.6648 eV
XC Energy -348.7262 eV
Solvation -42.8306 eV
Total Bonding Energy -446.2235 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000096619
Orthogonalized Fragments: 0.00044907857697
SCF: 0.00017962932435

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
2.60786753 -2.22161736 -0.69743042 3.49613586

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.54991102 5.76201612 -6.28670474 10.34720164 12.70731339 4.20270939

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.173650 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.217 40.500 221.338 310.056
Internal Energy (kcal.mol-1): 0.889 0.889 132.529 134.306
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.685 222.646
G (kJ.mol-1 // kcal.mol-1) -42876.4 // -10247.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.108883 -2.669174 2.466385
Mo 0.051748 2.570758 -2.378448
Mo -0.109596 2.594291 2.449663
Mo 2.441174 -2.493680 -0.055691
Mo 2.587562 2.438142 -0.080934
Mo -2.701501 2.398138 0.166844
Mo -2.663274 -2.426328 -0.135051
Mo -2.315629 -0.333459 -2.718112
Mo -2.420821 0.112805 2.661128
Mo 2.463289 -0.234688 2.602631
Mo 2.531510 0.186743 -2.673672
Si -0.080456 -0.019786 -0.024582
O 0.880966 -1.014176 0.899999
O -1.104435 -0.910069 -0.956143
O 0.907476 0.935458 -0.959003
O -0.982225 0.957605 0.975991
O -3.012394 -1.088622 1.177865
O 3.046792 -1.121553 -1.149475
O -3.051639 1.189100 -1.098780
O 3.003842 1.142883 1.175040
O 1.312685 -1.234835 -3.105524
O 1.107047 1.160216 2.921096
O -1.061894 1.092532 -2.987223
O -1.144760 -1.151061 3.081661
O -1.179564 3.060731 -1.111055
O -1.229769 -3.006155 1.245096
O 1.165593 3.068358 1.084213
O 1.145972 -3.082077 -1.148794
O 3.371784 -1.491939 1.589221
O -3.481214 -1.574683 -1.597785
O 3.456019 1.471867 -1.530015
O -3.492756 1.530569 1.638952
O 1.424721 -1.526096 3.504611
O 1.549049 1.506485 -3.493833
O -1.507171 1.569813 3.481346
O -1.674420 -1.559254 -3.778456
O -1.584048 -3.633271 -1.229458
O -1.522057 3.438286 1.529551
O 1.528969 -3.466314 1.577076
O 1.568103 3.381035 -1.553547
O -0.226811 -3.811920 3.735312
O 3.808496 -0.112978 -3.814741
O -0.222890 3.711129 -3.668446
O 0.253593 3.776727 3.676123
O 3.715387 -3.686601 -0.187123
O 3.795016 3.657607 0.198028
O -3.831502 3.696708 -0.138332
O -3.919893 -3.563164 0.260138
O -3.687348 0.281288 -3.629986
O -3.661352 -0.200391 3.841023
O 3.634713 0.185120 3.819230
H 1.056619 -1.885830 -2.387596
H -0.620721 -3.371302 -1.205946

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 80
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.108883 -2.669174 2.466385 0.1240649E+06
2 0.051748 2.570758 -2.378448 0.1240649E+06
3 -0.109596 2.594291 2.449663 0.1240650E+06
4 2.441174 -2.493680 -0.055691 0.1240649E+06
5 2.587562 2.438142 -0.080934 0.1240650E+06
6 -2.701501 2.398138 0.166844 0.1240649E+06
7 -2.663274 -2.426328 -0.135051 0.1240650E+06
8 -2.315629 -0.333459 -2.718112 0.1240648E+06
9 -2.420821 0.112805 2.661128 0.1240649E+06
10 2.463289 -0.234688 2.602631 0.1240650E+06
11 2.531510 0.186743 -2.673672 0.1240650E+06
12 -0.080456 -0.019786 -0.024582 0.1943312E+04
13 0.880966 -1.014176 0.899999 0.3186977E+03
14 -1.104435 -0.910069 -0.956143 0.3186746E+03
15 0.907476 0.935458 -0.959003 0.3186992E+03
16 -0.982225 0.957605 0.975991 0.3186935E+03
17 -3.012394 -1.088622 1.177865 0.3190188E+03
18 3.046792 -1.121553 -1.149475 0.3190433E+03
19 -3.051639 1.189100 -1.098780 0.3192481E+03
20 3.003842 1.142883 1.175040 0.3190675E+03
21 1.312685 -1.234835 -3.105524 0.3187952E+03
22 1.107047 1.160216 2.921096 0.3190198E+03
23 -1.061894 1.092532 -2.987223 0.3189732E+03
24 -1.144760 -1.151061 3.081661 0.3190744E+03
25 -1.179564 3.060731 -1.111055 0.3190749E+03
26 -1.229769 -3.006155 1.245096 0.3190702E+03
27 1.165593 3.068358 1.084213 0.3190105E+03
28 1.145972 -3.082077 -1.148794 0.3192632E+03
29 3.371784 -1.491939 1.589221 0.3191473E+03
30 -3.481214 -1.574683 -1.597785 0.3190888E+03
31 3.456019 1.471867 -1.530015 0.3190754E+03
32 -3.492756 1.530569 1.638952 0.3190924E+03
33 1.424721 -1.526096 3.504611 0.3190884E+03
34 1.549049 1.506485 -3.493833 0.3191630E+03
35 -1.507171 1.569813 3.481346 0.3190892E+03
36 -1.674420 -1.559254 -3.778456 0.3194157E+03
37 -1.584048 -3.633271 -1.229458 0.3188013E+03
38 -1.522057 3.438286 1.529551 0.3191208E+03
39 1.528969 -3.466314 1.577076 0.3191227E+03
40 1.568103 3.381035 -1.553547 0.3190958E+03
41 -0.226811 -3.811920 3.735312 0.3194164E+03
42 3.808496 -0.112978 -3.814741 0.3194136E+03
43 -0.222890 3.711129 -3.668446 0.3194142E+03
44 0.253593 3.776727 3.676123 0.3194124E+03
45 3.715387 -3.686601 -0.187123 0.3193757E+03
46 3.795016 3.657607 0.198028 0.3194264E+03
47 -3.831502 3.696708 -0.138332 0.3193840E+03
48 -3.919893 -3.563164 0.260138 0.3194270E+03
49 -3.687348 0.281288 -3.629986 0.3193602E+03
50 -3.661352 -0.200391 3.841023 0.3194204E+03
51 3.634713 0.185120 3.819230 0.3194121E+03
52 1.056619 -1.885830 -2.387596 0.4344376E+00
53 -0.620721 -3.371302 -1.205946 0.4404187E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.762585 0.548091 -0.471013 0.9308316E-02 0.3722836E-01 0.1099573E-02 0.7624145E+00 -0.1441193E+01 0.7387370E-02 -0.5467650E-02 0.1919720E-02
57 -1.732595 -0.461011 0.546205 0.9654478E-02 0.3916479E-01 0.1201845E-02 0.7701914E+00 -0.1427012E+01 0.7784314E-02 -0.5777431E-02 0.2006883E-02
60 -2.785347 -0.206742 -0.255963 0.5444610E-02 0.2247478E-01 0.4047518E-03 0.5166491E+00 -0.1205109E+01 0.4229613E-02 -0.2840530E-02 0.1389083E-02
64 -0.216976 -0.502085 -3.044642 0.4264792E-02 0.1659190E-01 0.2530373E-03 0.4658151E+00 -0.1632244E+01 0.3087348E-02 -0.2026721E-02 0.1060627E-02
66 -1.780373 -1.722250 1.813436 0.1166954E-01 0.5697338E-01 0.2183896E-02 0.7261577E+00 -0.1261014E+01 0.1121938E-01 -0.8195421E-02 0.3023963E-02
68 -2.270478 -1.229699 -1.293856 0.3067736E-01 0.1240048E+00 0.2155226E-01 0.1670595E+01 -0.4936543E+01 0.2929921E-01 -0.2759722E-01 0.1701989E-02
72 -0.664435 -1.690886 0.497561 0.8133094E-02 0.3194401E-01 0.7922278E-03 0.7095505E+00 -0.1416912E+01 0.6268414E-02 -0.4550825E-02 0.1717589E-02
73 -1.153335 1.327646 2.210649 0.2665721E-01 0.1019135E+00 0.1416021E-01 0.1608443E+01 -0.3868535E+01 0.2381568E-01 -0.2215297E-01 0.1662707E-02
77 -0.538295 -0.552304 1.706720 0.8122567E-02 0.3201790E-01 0.7900117E-03 0.7063867E+00 -0.1408843E+01 0.6278692E-02 -0.4552909E-02 0.1725782E-02
80 -0.139920 0.125857 2.917005 0.5730644E-02 0.2344038E-01 0.6948353E-03 0.5394951E+00 -0.1399801E+02 0.4433646E-02 -0.3007196E-02 0.1426450E-02
81 -0.582566 1.699396 -0.487102 0.8501211E-02 0.3306878E-01 0.8498625E-03 0.7378979E+00 -0.1417897E+01 0.6528188E-02 -0.4789181E-02 0.1739008E-02
83 -1.410238 2.175607 1.104477 0.2682680E-01 0.1035513E+00 0.1398010E-01 0.1599825E+01 -0.3107282E+01 0.2416121E-01 -0.2243460E-01 0.1726609E-02
84 -1.756489 1.713457 -1.728674 0.1022047E-01 0.4777535E-01 0.1583719E-02 0.6942687E+00 -0.1303527E+01 0.9344598E-02 -0.6745357E-02 0.2599241E-02
85 -2.219832 1.149033 1.373404 0.2579744E-01 0.9636678E-01 0.1249515E-01 0.1610572E+01 -0.3533655E+01 0.2252803E-01 -0.2096437E-01 0.1563663E-02
92 -0.239057 2.999548 0.216700 0.5669422E-02 0.2370114E-01 0.5588758E-03 0.5240932E+00 -0.1859512E+01 0.4467757E-02 -0.3010229E-02 0.1457528E-02
93 0.482521 1.709518 0.510587 0.8099353E-02 0.3179523E-01 0.7633483E-03 0.7079487E+00 -0.1388316E+01 0.6237096E-02 -0.4525385E-02 0.1711711E-02
95 0.159474 2.970219 -0.173634 0.5889888E-02 0.2416285E-01 0.7079658E-03 0.5478270E+00 -0.4578850E+01 0.4578686E-02 -0.3116659E-02 0.1462027E-02
98 -0.534109 0.484885 -1.657894 0.9986545E-02 0.4101690E-01 0.1299829E-02 0.7780529E+00 -0.1412312E+01 0.8165871E-02 -0.6077518E-02 0.2088353E-02
100 0.167313 -0.193319 2.951339 0.5605439E-02 0.2323820E-01 0.5714398E-03 0.5245178E+00 -0.2156367E+01 0.4380901E-02 -0.2952253E-02 0.1428648E-02
101 0.443133 -0.717216 -1.762021 0.5657141E-02 0.2213563E-01 0.4363629E-03 0.5591344E+00 -0.1579137E+01 0.4204972E-02 -0.2876036E-02 0.1328936E-02
104 0.502383 0.451917 1.637036 0.8753576E-02 0.3498522E-01 0.9615209E-03 0.7323260E+00 -0.1429798E+01 0.6898394E-02 -0.5050483E-02 0.1847910E-02
105 0.264577 -1.589577 -1.609525 0.5942064E-02 0.2269475E-01 0.5415474E-03 0.5919022E+00 -0.2016156E+01 0.4342170E-02 -0.3010652E-02 0.1331518E-02
108 1.127302 -1.308979 2.175584 0.2378540E-01 0.8771096E-01 0.1042577E-01 0.1545527E+01 -0.3746607E+01 0.2026681E-01 -0.1860588E-01 0.1660927E-02
109 2.020311 1.970882 -2.038664 0.1182423E-01 0.5312741E-01 0.1564993E-02 0.7960053E+00 -0.1094469E+01 0.1061664E-01 -0.7951427E-02 0.2665213E-02
111 2.126117 -1.353663 1.107726 0.2551182E-01 0.9806268E-01 0.1301616E-01 0.1553621E+01 -0.3748405E+01 0.2269179E-01 -0.2086791E-01 0.1823881E-02
112 1.660506 -0.515188 -0.564588 0.8180947E-02 0.3210956E-01 0.7926284E-03 0.7128280E+00 -0.1406409E+01 0.6305285E-02 -0.4583180E-02 0.1722105E-02
114 1.660902 0.472008 0.541097 0.7650427E-02 0.2997913E-01 0.6958532E-03 0.6827635E+00 -0.1413532E+01 0.5849382E-02 -0.4203982E-02 0.1645400E-02
118 2.952043 -0.196396 0.223457 0.5324452E-02 0.2208582E-01 0.5139221E-03 0.5065526E+00 -0.2138399E+01 0.4147121E-02 -0.2772787E-02 0.1374334E-02
122 2.961524 0.148484 -0.135037 0.5425010E-02 0.2243380E-01 0.6012054E-03 0.5144912E+00 -0.4032846E+01 0.4219882E-02 -0.2831316E-02 0.1388567E-02
124 2.155910 1.123410 -1.323588 0.2440517E-01 0.9312048E-01 0.1203324E-01 0.1519513E+01 -0.4547471E+01 0.2141582E-01 -0.1955152E-01 0.1864301E-02
128 0.037699 -2.972834 0.123000 0.4828107E-02 0.1941090E-01 0.4083670E-03 0.4896237E+00 -0.2349979E+01 0.3631151E-02 -0.2409578E-02 0.1221573E-02
129 1.945747 -2.027654 2.022719 0.1184380E-01 0.5204338E-01 0.1534912E-02 0.8148286E+00 -0.1092277E+01 0.1044083E-01 -0.7870818E-02 0.2570014E-02
131 -0.227319 -2.239747 -1.073113 0.7203512E-02 0.2792884E-01 0.8370000E-03 0.6629296E+00 -0.2039224E+01 0.5426258E-02 -0.3870307E-02 0.1555951E-02
132 1.300805 -2.237141 1.084397 0.2610714E-01 0.9946709E-01 0.1310492E-01 0.1591717E+01 -0.3338717E+01 0.2317466E-01 -0.2148254E-01 0.1692114E-02
136 1.164876 1.274900 -2.211276 0.2428005E-01 0.9186503E-01 0.1161044E-01 0.1527140E+01 -0.4146409E+01 0.2115629E-01 -0.1934632E-01 0.1809970E-02
137 1.732281 1.779555 1.698983 0.1194965E-01 0.5881085E-01 0.2331103E-02 0.7318375E+00 -0.1267630E+01 0.1159514E-01 -0.8487569E-02 0.3107571E-02
145 1.378799 2.139382 -1.073992 0.2701193E-01 0.1034300E+00 0.1370410E-01 0.1620165E+01 -0.2922105E+01 0.2422057E-01 -0.2258364E-01 0.1636929E-02
151 -0.308434 -1.074770 -2.595133 0.4339157E-02 0.1720187E-01 0.2190761E-03 0.4624305E+00 -0.1319974E+01 0.3198422E-02 -0.2096378E-02 0.1102044E-02
166 1.838679 -1.768198 -1.736966 0.1420671E-01 0.6455321E-01 0.3366083E-02 0.8895791E+00 -0.1461461E+01 0.1315158E-01 -0.1016487E-01 0.2986718E-02
173 0.312515 -1.766312 -0.713248 0.6989610E-02 0.2706471E-01 0.7105208E-03 0.6505761E+00 -0.1767416E+01 0.5244437E-02 -0.3722697E-02 0.1521740E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.333734 -3.033499 0.074520 0.2250358E+00 0.8553178E+00 0.2783790E+01 0.6707670E+01 0.1180766E-02 0.3816025E+00 -0.5493756E+00 -0.1677731E+00
56 -3.077087 -1.967149 -0.913383 0.1591178E+00 0.6023586E+00 0.1316520E+01 0.5345104E+01 0.8535429E-01 0.2345460E+00 -0.3185024E+00 -0.8395635E-01
58 -2.715659 -0.517197 1.874888 0.1151483E+00 0.4708531E+00 0.6924171E+00 0.3988628E+01 0.1068490E-01 0.1567279E+00 -0.1957426E+00 -0.3901465E-01
59 -2.911878 -0.981010 -2.115610 0.1071011E+00 0.4065146E+00 0.5570932E+00 0.4094430E+01 0.3481852E-01 0.1371043E+00 -0.1725800E+00 -0.3547569E-01
62 -3.050670 -0.004798 -3.200057 0.2154676E+00 0.8136168E+00 0.2517347E+01 0.6558885E+01 0.2459962E-01 0.3579536E+00 -0.5125030E+00 -0.1545494E+00
63 -3.084253 -0.052621 3.290244 0.2252552E+00 0.8374340E+00 0.2739150E+01 0.6862049E+01 0.3848475E-02 0.3790104E+00 -0.5486623E+00 -0.1696519E+00
65 -2.686373 0.458270 -1.869763 0.4938928E-01 0.2059917E+00 0.1080348E+00 0.2224085E+01 0.1069016E-01 0.5342124E-01 -0.5534455E-01 -0.1923319E-02
67 -1.973174 -0.989063 -3.283302 0.2238032E+00 0.8329814E+00 0.2697361E+01 0.6824774E+01 0.1311763E-01 0.3757015E+00 -0.5431577E+00 -0.1674561E+00
70 -1.848422 -1.638197 -0.535066 0.5464597E-01 0.2141375E+00 0.1223338E+00 0.2532312E+01 0.7743301E-02 0.5828388E-01 -0.6303338E-01 -0.4749499E-02
74 -1.683023 -0.608578 -1.796086 0.7004926E-01 0.2750943E+00 0.2181739E+00 0.2981747E+01 0.3750138E-01 0.8002662E-01 -0.9127967E-01 -0.1125305E-01
76 -1.741761 -0.562532 2.863665 0.1677971E+00 0.7004172E+00 0.1595144E+01 0.5022235E+01 0.3988573E-01 0.2633054E+00 -0.3515064E+00 -0.8820106E-01
79 -1.677592 0.529693 1.784575 0.4949160E-01 0.1906235E+00 0.9492236E-01 0.2411696E+01 0.1557234E-01 0.5092583E-01 -0.5419579E-01 -0.3269955E-02
82 -1.807710 1.655186 0.564800 0.4792032E-01 0.1846405E+00 0.8840272E-01 0.2359495E+01 0.5652633E-02 0.4892585E-01 -0.5169157E-01 -0.2765719E-02
86 -0.842245 2.042901 2.975708 0.1128578E+00 0.4373204E+00 0.6294557E+00 0.4153038E+01 0.3696574E-01 0.1485621E+00 -0.1877940E+00 -0.3923197E-01
88 -0.539837 1.744244 1.685392 0.4946670E-01 0.1931949E+00 0.9643482E-01 0.2377602E+01 0.2512256E-01 0.5133833E-01 -0.5437794E-01 -0.3039614E-02
89 -1.928579 0.886628 3.075241 0.1487683E+00 0.5725567E+00 0.1144192E+01 0.5027034E+01 0.7136894E-01 0.2153537E+00 -0.2875682E+00 -0.7221452E-01
90 0.474975 1.718712 -1.643228 0.5491230E-01 0.2102975E+00 0.1203696E+00 0.2599532E+01 0.1704107E-01 0.5782771E-01 -0.6308104E-01 -0.5253336E-02
91 -0.606439 2.811625 -1.703240 0.1730609E+00 0.7107838E+00 0.1678266E+01 0.5210432E+01 0.3769379E-01 0.2727761E+00 -0.3678562E+00 -0.9508013E-01
94 -0.092107 3.178377 -3.068576 0.2234906E+00 0.8361689E+00 0.2703828E+01 0.6782940E+01 0.4054657E-02 0.3756816E+00 -0.5423210E+00 -0.1666394E+00
96 0.073167 2.982814 -0.089892 0.5896704E-02 0.2381840E-01 0.7887651E-03 0.5568216E+00 0.3842910E+01 0.4522342E-02 -0.3090084E-02 0.1432258E-02
97 -0.860349 3.022344 1.951466 0.1567171E+00 0.6080812E+00 0.1289978E+01 0.5162329E+01 0.7050961E-01 0.2321433E+00 -0.3122664E+00 -0.8012303E-01
103 0.315003 -0.431246 0.356807 0.1356518E+00 0.6969881E+00 0.1500672E+01 0.3540763E+01 0.5136319E-02 0.2189926E+00 -0.2637382E+00 -0.4474557E-01
107 0.326031 0.374878 -0.411015 0.1362211E+00 0.7032309E+00 0.1522710E+01 0.3533913E+01 0.5003860E-02 0.2207534E+00 -0.2656990E+00 -0.4494563E-01
110 1.633274 -1.724325 0.421503 0.5183203E-01 0.1954345E+00 0.1041555E+00 0.2540635E+01 0.1823575E-01 0.5326106E-01 -0.5766351E-01 -0.4402448E-02
113 1.645623 -0.614437 1.721950 0.4090367E-01 0.1582529E+00 0.6077059E-01 0.2114456E+01 0.2943034E-01 0.4031794E-01 -0.4107264E-01 -0.7547062E-03
115 2.037490 2.916211 -0.852465 0.1112000E+00 0.4326640E+00 0.6107277E+00 0.4095471E+01 0.3275813E-01 0.1459424E+00 -0.1837189E+00 -0.3777644E-01
116 1.716059 1.662309 -0.513568 0.4429840E-01 0.1688927E+00 0.7242128E-01 0.2262815E+01 0.9225269E-02 0.4407265E-01 -0.4592213E-01 -0.1849479E-02
117 2.959792 0.050114 -0.031088 0.5434749E-02 0.2202845E-01 0.6711827E-03 0.5255270E+00 0.3570087E+01 0.4153765E-02 -0.2800416E-02 0.1353348E-02
119 2.731051 0.487287 1.849581 0.9890242E-01 0.4104212E+00 0.5062861E+00 0.3551361E+01 0.7203530E-02 0.1291350E+00 -0.1556646E+00 -0.2652965E-01
120 3.088830 -0.010697 3.251955 0.2254484E+00 0.8271748E+00 0.2714104E+01 0.6957095E+01 0.6311632E-02 0.3776430E+00 -0.5484924E+00 -0.1708493E+00
121 3.003824 0.859524 -2.055671 0.1314930E+00 0.5129296E+00 0.8882675E+00 0.4568006E+01 0.3528142E-01 0.1831160E+00 -0.2379996E+00 -0.5488359E-01
125 -2.967759 0.853685 2.108544 0.1035679E+00 0.4088706E+00 0.5273835E+00 0.3849482E+01 0.3489286E-01 0.1337259E+00 -0.1652342E+00 -0.3150829E-01
126 -2.069331 2.929155 0.876452 0.9687555E-01 0.3798105E+00 0.4530094E+00 0.3707404E+01 0.1298966E-01 0.1219730E+00 -0.1489934E+00 -0.2702041E-01
127 -1.899449 2.733956 -0.498518 0.8977956E-01 0.3698884E+00 0.4066790E+00 0.3353550E+01 0.7382227E-02 0.1133330E+00 -0.1341940E+00 -0.2086094E-01
130 -0.605514 -2.826464 1.816237 0.1685642E+00 0.6950545E+00 0.1595687E+01 0.5099604E+01 0.4467884E-01 0.2635300E+00 -0.3532964E+00 -0.8976639E-01
133 -0.533037 1.784048 -2.686017 0.1290708E+00 0.5411386E+00 0.9121492E+00 0.4197765E+01 0.8118816E-02 0.1848386E+00 -0.2343926E+00 -0.4955396E-01
134 1.743273 0.499448 2.751900 0.1224433E+00 0.5099570E+00 0.8017007E+00 0.4079793E+01 0.1245472E-01 0.1716811E+00 -0.2158730E+00 -0.4419188E-01
135 1.694785 0.553567 -1.787702 0.3846200E-01 0.1477793E+00 0.5222536E-01 0.2043554E+01 0.1617905E-01 0.3721300E-01 -0.3748118E-01 -0.2681799E-03
138 2.783875 -0.499436 -1.870284 0.9558987E-01 0.3851588E+00 0.4527594E+00 0.3575415E+01 0.1557840E-01 0.1215724E+00 -0.1468551E+00 -0.2528271E-01
139 1.831586 2.753893 0.534205 0.1314447E+00 0.5444510E+00 0.9364380E+00 0.4300903E+01 0.1236889E-01 0.1883098E+00 -0.2405068E+00 -0.5219703E-01
140 3.213823 0.026907 -3.282696 0.2264889E+00 0.8259582E+00 0.2728696E+01 0.7021014E+01 0.2203653E-02 0.3792874E+00 -0.5520852E+00 -0.1727978E+00
141 -3.303406 3.092234 0.004777 0.2209079E+00 0.8197234E+00 0.2614769E+01 0.6786273E+01 0.1182687E-01 0.3684067E+00 -0.5318825E+00 -0.1634758E+00
142 -0.451665 0.382854 0.389386 0.1352370E+00 0.6982515E+00 0.1501807E+01 0.3516363E+01 0.3426146E-02 0.2186797E+00 -0.2627965E+00 -0.4411680E-01
143 -0.111949 0.096588 2.920220 0.5730859E-02 0.2332213E-01 0.7170279E-03 0.5422645E+00 0.1364445E+02 0.4413970E-02 -0.2997408E-02 0.1416563E-02
144 0.186006 -1.192052 -1.894249 0.6377343E-02 0.2485469E-01 0.9618641E-03 0.6080477E+00 0.6175824E+00 0.4772151E-02 -0.3330628E-02 0.1441523E-02
146 0.832375 2.002465 -2.944044 0.8128115E-01 0.3187737E+00 0.3064289E+00 0.3296960E+01 0.1490612E-01 0.9691997E-01 -0.1141465E+00 -0.1722653E-01
148 2.000092 0.888744 -3.093002 0.1756454E+00 0.6755626E+00 0.1646425E+01 0.5619215E+01 0.7948105E-01 0.2707659E+00 -0.3726412E+00 -0.1018753E+00
149 2.789649 1.746970 0.586590 0.1646539E+00 0.6935991E+00 0.1540454E+01 0.4914259E+01 0.4034921E-01 0.2576218E+00 -0.3418437E+00 -0.8422197E-01
150 3.024865 1.918548 -0.849276 0.1337083E+00 0.5242214E+00 0.9236355E+00 0.4595814E+01 0.5597170E-01 0.1877546E+00 -0.2444538E+00 -0.5669921E-01
152 -2.825530 -1.718112 0.564196 0.1437954E+00 0.5908801E+00 0.1122468E+01 0.4602800E+01 0.2532535E-01 0.2118010E+00 -0.2758819E+00 -0.6408094E-01
153 -2.871878 1.750039 -0.508669 0.1984938E+00 0.7828340E+00 0.2175908E+01 0.5945498E+01 0.3012932E-01 0.3244031E+00 -0.4530977E+00 -0.1286946E+00
154 -0.188865 -1.349173 -3.393760 0.6614962E-02 0.2647658E-01 0.1294553E-02 0.6066854E+00 0.1292466E+00 0.5082054E-02 -0.3544962E-02 0.1537092E-02
155 -0.544599 -1.866957 2.777307 0.9768059E-01 0.4030228E+00 0.4896892E+00 0.3542398E+01 0.9741307E-02 0.1266566E+00 -0.1525575E+00 -0.2590089E-01
156 -0.069399 -3.278437 3.144591 0.2253128E+00 0.8332033E+00 0.2727202E+01 0.6899834E+01 0.3216814E-02 0.3784074E+00 -0.5485139E+00 -0.1701066E+00
157 -0.019903 -3.275220 -1.183162 0.3466221E-01 0.1075163E+00 0.5205681E-01 0.2361743E+01 0.7272919E-02 0.2849962E-01 -0.3012018E-01 -0.1620554E-02
158 0.049289 -1.979755 -1.041264 0.7518420E-02 0.2843897E-01 0.1274490E-02 0.6991606E+00 0.6703949E+00 0.5568303E-02 -0.4026865E-02 0.1541439E-02
159 1.902801 -0.919017 3.063174 0.1551864E+00 0.6002530E+00 0.1264849E+01 0.5144796E+01 0.6440027E-01 0.2287163E+00 -0.3073694E+00 -0.7865306E-01
160 0.864044 -3.074845 1.985336 0.1687176E+00 0.6426640E+00 0.1494336E+01 0.5523695E+01 0.7504572E-01 0.2550224E+00 -0.3493787E+00 -0.9435635E-01
161 2.910145 -1.960796 0.806477 0.8372089E-01 0.3306825E+00 0.3307864E+00 0.3338810E+01 0.9319139E-02 0.1011173E+00 -0.1195640E+00 -0.1844671E-01
162 1.955493 -2.983388 0.801995 0.8993865E-01 0.3519963E+00 0.3868992E+00 0.3534426E+01 0.1879091E-01 0.1105038E+00 -0.1330085E+00 -0.2250468E-01
163 1.745354 -2.802585 -0.632202 0.1963161E+00 0.7551107E+00 0.2085163E+01 0.6051491E+01 0.2836377E-02 0.3162495E+00 -0.4437214E+00 -0.1274719E+00
165 1.890005 -0.573577 -2.866564 0.1434825E+00 0.5440448E+00 0.1058255E+01 0.4980928E+01 0.1171609E+00 0.2035845E+00 -0.2711577E+00 -0.6757326E-01
167 3.232120 3.089822 0.066310 0.2263953E+00 0.8341412E+00 0.2750086E+01 0.6947354E+01 0.4227581E-02 0.3804849E+00 -0.5524346E+00 -0.1719497E+00
168 0.082702 3.224954 3.105051 0.2243999E+00 0.8349178E+00 0.2716388E+01 0.6839230E+01 0.5874909E-02 0.3770777E+00 -0.5454261E+00 -0.1683483E+00
169 -3.103091 1.931183 0.948867 0.1573769E+00 0.5959384E+00 0.1285024E+01 0.5304527E+01 0.5975805E-01 0.2310385E+00 -0.3130925E+00 -0.8205393E-01
170 -2.069147 -3.046664 -0.700577 0.1346738E+00 0.4885961E+00 0.8867094E+00 0.4990396E+01 0.1202783E+00 0.1830280E+00 -0.2439070E+00 -0.6087899E-01
171 -1.907000 -2.715014 0.586614 0.9503764E-01 0.3943803E+00 0.4631531E+00 0.3458258E+01 0.1256520E-01 0.1225579E+00 -0.1465207E+00 -0.2396284E-01
172 -1.650586 0.420283 -2.841210 0.1387520E+00 0.5733216E+00 0.1058196E+01 0.4469719E+01 0.1653955E-01 0.2023280E+00 -0.2613257E+00 -0.5899764E-01
174 0.487173 -1.808373 1.659287 0.4550149E-01 0.1757299E+00 0.7826177E-01 0.2274103E+01 0.1002011E-01 0.4593948E-01 -0.4794649E-01 -0.2007006E-02
175 2.746255 -1.762177 -0.638292 0.1639240E+00 0.6692493E+00 0.1488223E+01 0.5055487E+01 0.2899677E-01 0.2525157E+00 -0.3377192E+00 -0.8520343E-01
176 2.931161 -0.899741 2.050806 0.1700239E+00 0.6508096E+00 0.1526099E+01 0.5525128E+01 0.6406550E-01 0.2582935E+00 -0.3538847E+00 -0.9559114E-01
177 0.857708 2.979510 -1.933753 0.1483977E+00 0.5702693E+00 0.1139331E+01 0.5026261E+01 0.6725707E-01 0.2144750E+00 -0.2863826E+00 -0.7190765E-01
178 0.565714 2.825465 1.724947 0.1362607E+00 0.5647622E+00 0.1013639E+01 0.4402490E+01 0.2108227E-01 0.1977254E+00 -0.2542602E+00 -0.5653481E-01
179 3.121273 -3.131384 -0.122259 0.2198654E+00 0.8157705E+00 0.2593830E+01 0.6765608E+01 0.7300298E-02 0.3659277E+00 -0.5279128E+00 -0.1619851E+00
180 -0.836099 -3.427889 -1.209750 0.3182100E+00 -0.1644493E+01 0.5670422E+01 -0.6214947E+01 0.4235677E-02 0.1517694E+00 -0.7146620E+00 -0.5628926E+00
181 0.798287 -2.055009 2.994738 0.1091983E+00 0.4257794E+00 0.5877052E+00 0.4037582E+01 0.2571762E-01 0.1425932E+00 -0.1787416E+00 -0.3614836E-01
182 0.530975 1.830599 2.681016 0.1329714E+00 0.5567646E+00 0.9645241E+00 0.4287511E+01 0.1257477E-01 0.1922580E+00 -0.2453249E+00 -0.5306688E-01
183 -0.507897 -0.383699 -0.410654 0.1408495E+00 0.7508364E+00 0.1693791E+01 0.3499397E+01 0.2861602E-01 0.2346175E+00 -0.2815259E+00 -0.4690842E-01
184 1.116560 -2.277356 -1.965135 0.4275426E-01 0.1212607E+00 0.7519688E-01 0.2970698E+01 0.1932839E-01 0.3521967E-01 -0.4012415E-01 -0.4904483E-02
185 1.114604 -1.738916 -2.546722 0.3118616E+00 -0.1576372E+01 0.5418218E+01 -0.6269376E+01 0.5547021E-02 0.1490575E+00 -0.6922081E+00 -0.5431506E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -2.401516 0.055951 0.039508 0.5145131E-02 0.2154368E-01 0.2287891E-03 0.4904794E+00 -0.3737423E+00 0.4030893E-02 -0.2675867E-02 0.1355026E-02
69 -0.166698 -2.375196 -0.111247 0.4019335E-02 0.1636233E-01 0.1083855E-03 0.4279159E+00 -0.1930004E+00 0.3018792E-02 -0.1947002E-02 0.1071790E-02
71 -1.115786 -1.116990 1.153769 0.4858220E-02 0.1908562E-01 0.1295855E-03 0.5031555E+00 -0.2215306E+00 0.3581063E-02 -0.2390721E-02 0.1190342E-02
75 0.003078 -0.282120 -2.374278 0.3899892E-02 0.1571574E-01 0.1299965E-03 0.4236748E+00 -0.7082017E+00 0.2896722E-02 -0.1864509E-02 0.1032213E-02
78 -1.180438 1.135544 -1.083155 0.4957505E-02 0.1936760E-01 0.1305212E-03 0.5128330E+00 -0.2245554E+00 0.3641781E-02 -0.2441662E-02 0.1200119E-02
87 -0.050420 2.316755 0.035583 0.4691842E-02 0.1935591E-01 0.1625105E-03 0.4681359E+00 -0.3846361E+00 0.3603534E-02 -0.2368092E-02 0.1235442E-02
99 0.007342 -0.072911 2.295568 0.4722879E-02 0.1947420E-01 0.1699643E-03 0.4704335E+00 -0.3754943E+00 0.3627422E-02 -0.2386293E-02 0.1241129E-02
102 0.936910 -1.106258 -1.227577 0.4293968E-02 0.1642073E-01 0.1210456E-03 0.4760495E+00 -0.4573438E+00 0.3062500E-02 -0.2019817E-02 0.1042682E-02
106 1.091854 1.081473 1.044404 0.4681089E-02 0.1828840E-01 0.1231858E-03 0.4935701E+00 -0.3628552E+00 0.3424176E-02 -0.2276251E-02 0.1147925E-02
123 2.284466 -0.011774 0.020508 0.4383036E-02 0.1807449E-01 0.1440845E-03 0.4475471E+00 -0.3154302E+00 0.3349465E-02 -0.2180307E-02 0.1169158E-02
147 1.945471 1.898621 -1.965755 0.1180015E-01 0.5223570E-01 0.1252379E-02 0.8068475E+00 -0.8731161E+00 0.1046204E-01 -0.7865162E-02 0.2596882E-02
164 1.887026 -1.972009 1.956929 0.1183038E-01 0.5141913E-01 0.1282333E-02 0.8231634E+00 -0.8812156E+00 0.1033345E-01 -0.7812124E-02 0.2521330E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 174 1 13 2.405971 2.406615 27
2 155 1 24 2.062730 2.063186 28
3 130 1 26 1.843120 1.843794 22
4 181 1 33 2.028786 2.029467 24
5 160 1 39 1.855518 1.856029 23
6 156 1 41 1.740326 1.740354 24
7 103 2 13 1.663729 1.663735 20
8 183 2 14 1.645886 1.645995 24
9 107 2 15 1.661819 1.661824 20
10 142 2 16 1.664220 1.664226 23
11 90 3 15 2.328369 2.329053 31
12 133 3 23 1.948322 1.948833 24
13 91 3 25 1.833709 1.834258 24
14 146 3 34 2.149109 2.149756 30
15 177 3 40 1.906920 1.907596 23
16 94 3 43 1.743551 1.743600 27
17 88 4 16 2.368952 2.369681 27
18 182 4 22 1.938825 1.939466 25
19 178 4 27 1.927511 1.928064 23
20 86 4 35 2.016716 2.017363 26
21 97 4 38 1.885200 1.885856 23
22 168 4 44 1.741914 1.741940 23
23 110 5 13 2.352982 2.353637 27
24 175 5 18 1.856306 1.856826 26
25 163 5 28 1.794055 1.794243 22
26 161 5 29 2.138985 2.139724 25
27 162 5 39 2.108094 2.108725 25
28 179 5 45 1.750415 1.750460 22
29 116 6 15 2.419040 2.419757 29
30 149 6 20 1.851609 1.852147 22
31 139 6 27 1.943383 1.943912 25
32 150 6 31 1.946212 1.946997 23
33 115 6 40 2.024088 2.024787 25
34 167 6 46 1.738637 1.738655 23
35 82 7 16 2.384484 2.385204 27
36 153 7 19 1.784986 1.785462 24
37 127 7 25 2.094839 2.095235 25
38 169 7 32 1.883047 1.883539 23
39 126 7 38 2.080857 2.081541 25
40 141 7 47 1.748233 1.748274 22
41 70 8 14 2.324482 2.325389 27
42 152 8 17 1.906591 1.907414 23
43 171 8 26 2.072666 2.073190 25
44 56 8 30 1.879872 1.880463 23
45 170 8 37 1.954269 1.955642 23
46 55 8 48 1.740017 1.740050 21
47 74 9 14 2.214499 2.215635 26
48 65 9 19 2.341395 2.341649 27
49 172 9 23 1.917739 1.918317 25
50 59 9 30 2.038224 2.038846 24
51 67 9 36 1.743001 1.743021 22
52 62 9 49 1.758135 1.758232 22
53 79 10 16 2.371272 2.371966 27
54 58 10 17 1.998363 1.999008 23
55 76 10 24 1.844596 1.845217 24
56 125 10 32 2.050352 2.051056 25
57 89 10 35 1.905358 1.906012 27
58 63 10 50 1.740448 1.740479 23
59 113 11 13 2.451592 2.452274 27
60 119 11 20 2.056189 2.056713 28
61 134 11 22 1.971438 1.972206 25
62 176 11 29 1.852847 1.853443 22
63 159 11 33 1.886777 1.887304 24
64 120 11 51 1.740283 1.740315 27
65 135 12 15 2.477529 2.478117 29
66 138 12 18 2.073724 2.074372 26
67 165 12 21 1.921696 1.923490 23
68 121 12 31 1.953001 1.953758 25
69 148 12 34 1.838372 1.838845 22
70 140 12 42 1.738552 1.738570 21
71 144 14 21 3.250813 3.331503 36
72 158 14 28 3.133539 3.135181 33
73 117 18 20 3.245441 3.252370 35
74 154 21 36 3.079104 3.084380 33
75 185 21 52 1.002389 1.002495 21
76 143 22 24 3.230854 3.249775 37
77 96 25 27 3.212324 3.228097 35
78 184 28 52 1.724419 1.730692 23
79 157 28 53 1.791123 1.792296 24
80 180 37 53 0.998589 0.998706 21

Timing

Factor
Cpu 43781.98
System 365.75
Elapsed 44844.46


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