GENERAL INFO

Title: /SiMo Si01Mo12O40-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114629
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo12O40Si
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: -4
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 0.59
System 0.04
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.01
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.50

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -342.1069 eV
Kinetic Energy 413.6124 eV
Coulomb (Steric+OrbInt) Energy -163.8559 eV
XC Energy -339.6476 eV
Solvation -18.5857 eV
Total Bonding Energy -450.5837 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000101790
Orthogonalized Fragments: 0.00048101354416
SCF: 0.00017661825978

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.08691499 0.07551515 0.00324746 0.11518376

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.08646148 0.11020636 -0.05051117 -0.14938796 -0.03607049 0.23584944

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.781216 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.404 40.693 221.257 310.354
Internal Energy (kcal.mol-1): 0.889 0.889 124.042 125.820
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.539 227.500
G (kJ.mol-1 // kcal.mol-1) -43333 // -10356.8

QTAIM

Geometry in the CP search

Atom x y z
Mo -1.937228 -0.329600 2.988692
Mo 0.928604 -3.449113 -0.220675
Mo 2.142734 0.379289 -2.846240
Mo -1.133265 3.397472 0.082886
Mo 1.252578 -1.521930 2.998076
Mo 2.519805 2.537787 -0.235105
Mo -1.401042 1.662313 -2.845228
Mo -2.379755 -2.674890 0.073885
Mo -0.735904 -2.046186 -2.849046
Mo -3.455996 0.921472 -0.221588
Mo 0.695777 1.840235 2.989824
Mo 3.506484 -0.714625 0.083293
O 0.002810 -0.002856 1.652340
O -0.402703 -1.503917 -0.551219
O 1.503990 0.405506 -0.552383
O -1.101743 1.101558 -0.548024
O -3.271439 -0.920757 -0.418695
O 2.768163 -0.934921 1.779078
O -1.483150 -0.352522 -3.063559
O 1.983968 2.205283 1.698555
O 2.429548 -2.366424 -0.414281
O -0.575227 2.863801 1.775784
O 1.049390 -1.113060 -3.064359
O -2.900158 0.615203 1.701941
O 0.438930 1.460224 -3.061615
O -2.193715 -1.931206 1.773606
O 0.834152 3.296459 -0.421459
O 0.915638 -2.822707 1.708290
O 1.530557 0.341895 3.762756
O -2.191344 -2.827115 -1.944144
O 3.909524 1.114905 0.221130
O -3.245922 1.371861 -2.037271
O -1.058235 1.147116 3.755724
O 3.546051 -0.484158 -1.939910
O -2.921240 2.835001 0.224041
O 0.434007 -3.497470 -2.037599
O -0.997189 -3.941592 0.221401
O -1.354837 3.311096 -1.939200
O -0.464500 -1.498946 3.763854
O 2.813228 2.127335 -2.045249
O -3.136282 -0.677474 4.182351
O 1.608433 -5.022424 -0.006012
O 2.822467 0.589459 -4.419840
O -1.293293 5.109105 0.249126
O 2.154225 -2.386616 4.190436
O 3.542523 3.912160 -0.016417
O -1.923932 2.144803 -4.418893
O -3.782033 -3.669686 0.239804
O -0.892964 -2.740623 -4.422510
O -5.158608 1.118143 -0.008335
O 0.988932 3.053696 4.183350
O 5.068753 -1.432323 0.249152
Si 0.000435 -0.000035 -0.000423

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -1.937228 -0.329600 2.988692 0.1240649E+06
2 0.928604 -3.449113 -0.220675 0.1240649E+06
3 2.142734 0.379289 -2.846240 0.1240649E+06
4 -1.133265 3.397472 0.082886 0.1240648E+06
5 1.252578 -1.521930 2.998076 0.1240649E+06
6 2.519805 2.537787 -0.235105 0.1240649E+06
7 -1.401042 1.662313 -2.845228 0.1240648E+06
8 -2.379755 -2.674890 0.073885 0.1240649E+06
9 -0.735904 -2.046186 -2.849046 0.1240649E+06
10 -3.455996 0.921472 -0.221588 0.1240648E+06
11 0.695777 1.840235 2.989824 0.1240649E+06
12 3.506484 -0.714625 0.083293 0.1240649E+06
13 0.002810 -0.002856 1.652340 0.3186799E+03
14 -0.402703 -1.503917 -0.551219 0.3186808E+03
15 1.503990 0.405506 -0.552383 0.3186809E+03
16 -1.101743 1.101558 -0.548024 0.3186810E+03
17 -3.271439 -0.920757 -0.418695 0.3190499E+03
18 2.768163 -0.934921 1.779078 0.3190490E+03
19 -1.483150 -0.352522 -3.063559 0.3190487E+03
20 1.983968 2.205283 1.698555 0.3190514E+03
21 2.429548 -2.366424 -0.414281 0.3190513E+03
22 -0.575227 2.863801 1.775784 0.3190507E+03
23 1.049390 -1.113060 -3.064359 0.3190483E+03
24 -2.900158 0.615203 1.701941 0.3190477E+03
25 0.438930 1.460224 -3.061615 0.3190484E+03
26 -2.193715 -1.931206 1.773606 0.3190472E+03
27 0.834152 3.296459 -0.421459 0.3190524E+03
28 0.915638 -2.822707 1.708290 0.3190489E+03
29 1.530557 0.341895 3.762756 0.3191322E+03
30 -2.191344 -2.827115 -1.944144 0.3191311E+03
31 3.909524 1.114905 0.221130 0.3191343E+03
32 -3.245922 1.371861 -2.037271 0.3191313E+03
33 -1.058235 1.147116 3.755724 0.3191331E+03
34 3.546051 -0.484158 -1.939910 0.3191331E+03
35 -2.921240 2.835001 0.224041 0.3191330E+03
36 0.434007 -3.497470 -2.037599 0.3191306E+03
37 -0.997189 -3.941592 0.221401 0.3191335E+03
38 -1.354837 3.311096 -1.939200 0.3191322E+03
39 -0.464500 -1.498946 3.763854 0.3191332E+03
40 2.813228 2.127335 -2.045249 0.3191328E+03
41 -3.136282 -0.677474 4.182351 0.3194944E+03
42 1.608433 -5.022424 -0.006012 0.3194934E+03
43 2.822467 0.589459 -4.419840 0.3194946E+03
44 -1.293293 5.109105 0.249126 0.3194939E+03
45 2.154225 -2.386616 4.190436 0.3194945E+03
46 3.542523 3.912160 -0.016417 0.3194940E+03
47 -1.923932 2.144803 -4.418893 0.3194942E+03
48 -3.782033 -3.669686 0.239804 0.3194937E+03
49 -0.892964 -2.740623 -4.422510 0.3194938E+03
50 -5.158608 1.118143 -0.008335 0.3194936E+03
51 0.988932 3.053696 4.183350 0.3194944E+03
52 5.068753 -1.432323 0.249152 0.3194933E+03
53 0.000435 -0.000035 -0.000423 0.1943317E+04

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.742282 -0.466731 0.634616 0.4871393E-02 0.1903272E-01 0.1270393E-03 0.5068361E+00 -0.1450901E-01 0.3574057E-02 -0.2389933E-02 0.1184124E-02
71 -1.335381 1.337063 1.344048 0.4833915E-02 0.2000050E-01 0.1833149E-03 0.4761428E+00 -0.2770479E+00 0.3730213E-02 -0.2460300E-02 0.1269913E-02
81 -1.834124 -0.490928 -1.342706 0.4772371E-02 0.1974911E-01 0.1800038E-03 0.4720152E+00 -0.2747947E+00 0.3679930E-02 -0.2422582E-02 0.1257347E-02
83 1.832164 0.489502 1.337070 0.4823173E-02 0.1998406E-01 0.1829506E-03 0.4747710E+00 -0.2726637E+00 0.3726004E-02 -0.2455993E-02 0.1270011E-02
86 0.001214 -0.002157 -1.913369 0.4862512E-02 0.1898698E-01 0.1264776E-03 0.5065142E+00 -0.1373092E-01 0.3565213E-02 -0.2383680E-02 0.1181533E-02
93 0.467708 1.743857 0.633674 0.4859808E-02 0.1899101E-01 0.1264230E-03 0.5059375E+00 -0.2081087E-01 0.3565513E-02 -0.2383273E-02 0.1182240E-02
122 -0.490838 -1.831990 1.338165 0.4814398E-02 0.1995443E-01 0.1823642E-03 0.4740351E+00 -0.2777833E+00 0.3719867E-02 -0.2451127E-02 0.1268740E-02
126 0.486270 1.835094 -1.340920 0.4796877E-02 0.1986105E-01 0.1811284E-03 0.4733787E+00 -0.2737581E+00 0.3701916E-02 -0.2438571E-02 0.1263346E-02
144 1.273184 -1.275336 0.642124 0.4865749E-02 0.1901364E-01 0.1267554E-03 0.5063655E+00 -0.2402038E-01 0.3570100E-02 -0.2386791E-02 0.1183309E-02
146 1.341882 -1.339515 -1.342847 0.4797203E-02 0.1986859E-01 0.1819058E-03 0.4732525E+00 -0.2751245E+00 0.3703218E-02 -0.2439288E-02 0.1263930E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.947240 -0.167382 2.282240 0.4847915E-01 0.1897266E+00 0.9211432E-01 0.2341047E+01 0.1043132E-01 0.5012771E-01 -0.5282378E-01 -0.2696067E-02
59 -2.437616 0.160226 2.291466 0.1592586E+00 0.6642508E+00 0.1422896E+01 0.4854219E+01 0.3210741E-01 0.2450592E+00 -0.3240558E+00 -0.7899655E-01
62 -3.150522 0.756510 0.782657 0.1068783E+00 0.4428991E+00 0.5988879E+00 0.3745048E+01 0.1071222E-01 0.1429281E+00 -0.1751314E+00 -0.3220333E-01
63 -1.154252 -0.940747 3.374967 0.1080316E+00 0.4204245E+00 0.5748854E+00 0.4016457E+01 0.2137385E-01 0.1404298E+00 -0.1757535E+00 -0.3532367E-01
64 -2.306522 -0.615823 -1.688970 0.5591446E-02 0.2269510E-01 0.7113314E-03 0.5348367E+00 0.3364030E+01 0.4288275E-02 -0.2902773E-02 0.1385501E-02
65 -2.238718 0.998946 -0.375906 0.4787334E-01 0.1872561E+00 0.8940899E-01 0.2322737E+01 0.1059435E-01 0.4933213E-01 -0.5185023E-01 -0.2518105E-02
68 -2.357958 1.498494 -2.404662 0.1078795E+00 0.4186780E+00 0.5714509E+00 0.4023751E+01 0.2172299E-01 0.1399736E+00 -0.1752778E+00 -0.3530416E-01
72 -1.690970 1.692081 1.679045 0.5688161E-02 0.2304819E-01 0.7384898E-03 0.5419130E+00 0.3098138E+01 0.4361786E-02 -0.2961525E-02 0.1400261E-02
73 -1.496591 -2.452684 -2.351165 0.1568385E+00 0.6048905E+00 0.1290106E+01 0.5196260E+01 0.7218133E-01 0.2317804E+00 -0.3123382E+00 -0.8055781E-01
78 -1.367847 -2.053092 -0.239814 0.4811606E-01 0.1883263E+00 0.9054056E-01 0.2329087E+01 0.9554623E-02 0.4966390E-01 -0.5224622E-01 -0.2582321E-02
87 -0.455064 0.455242 -0.226594 0.1392391E+00 0.7373065E+00 0.1652191E+01 0.3495967E+01 0.5567474E-04 0.2302844E+00 -0.2762422E+00 -0.4595776E-01
92 0.338257 0.902066 2.282889 0.4825961E-01 0.1887065E+00 0.9106961E-01 0.2335963E+01 0.8946448E-02 0.4981822E-01 -0.5245982E-01 -0.2641600E-02
97 0.850999 2.488197 3.628508 0.2333065E+00 0.8602655E+00 0.2935418E+01 0.7082589E+01 0.3494440E-02 0.3972487E+00 -0.5794310E+00 -0.1821823E+00
98 0.631202 2.304045 -1.690220 0.5636175E-02 0.2287874E-01 0.7235128E-03 0.5376363E+00 0.3403757E+01 0.4325641E-02 -0.2931598E-02 0.1394043E-02
101 1.243923 0.940424 -2.945899 0.1059171E+00 0.4386354E+00 0.5863656E+00 0.3724945E+01 0.1071367E-01 0.1411848E+00 -0.1727107E+00 -0.3152591E-01
102 1.792973 0.390767 -1.668749 0.4813692E-01 0.1882897E+00 0.9056841E-01 0.2331223E+01 0.1067550E-01 0.4967099E-01 -0.5226958E-01 -0.2598581E-02
103 2.305143 0.616246 1.690139 0.5674341E-02 0.2301758E-01 0.7342871E-03 0.5404380E+00 0.3282345E+01 0.4354579E-02 -0.2954763E-02 0.1399816E-02
105 1.980965 1.443131 -0.384667 0.4794852E-01 0.1873015E+00 0.8961225E-01 0.2328255E+01 0.1007773E-01 0.4938716E-01 -0.5194894E-01 -0.2561778E-02
107 2.665920 2.300847 -1.189247 0.1584834E+00 0.6104808E+00 0.1318851E+01 0.5238987E+01 0.7248213E-01 0.2350093E+00 -0.3173985E+00 -0.8238914E-01
108 3.230786 1.777205 0.006394 0.1063721E+00 0.4125925E+00 0.5536758E+00 0.3988455E+01 0.2015640E-01 0.1373324E+00 -0.1715166E+00 -0.3418423E-01
109 3.504496 -0.590798 -0.976435 0.1073975E+00 0.4167005E+00 0.5658699E+00 0.4012788E+01 0.2087635E-01 0.1391222E+00 -0.1740693E+00 -0.3494708E-01
110 3.699662 0.257885 0.148003 0.1587657E+00 0.6118127E+00 0.1324077E+01 0.5243114E+01 0.7344981E-01 0.2356273E+00 -0.3183014E+00 -0.8267410E-01
112 -2.834082 -1.747522 -0.182342 0.1060582E+00 0.4401256E+00 0.5896832E+00 0.3720576E+01 0.1050705E-01 0.1415843E+00 -0.1731372E+00 -0.3155291E-01
113 -2.073144 3.080381 0.149408 0.1582842E+00 0.6101335E+00 0.1316074E+01 0.5230993E+01 0.7262470E-01 0.2346724E+00 -0.3168114E+00 -0.8213904E-01
114 -1.436573 0.603855 -2.946399 0.1061490E+00 0.4398275E+00 0.5897796E+00 0.3728415E+01 0.1084074E-01 0.1416321E+00 -0.1733072E+00 -0.3167518E-01
116 -1.455677 0.448631 3.379819 0.1574208E+00 0.6070648E+00 0.1300379E+01 0.5209725E+01 0.7307067E-01 0.2329542E+00 -0.3141421E+00 -0.8118796E-01
118 -0.819002 -2.418656 -3.689367 0.2333530E+00 0.8596505E+00 0.2934385E+01 0.7090008E+01 0.3250982E-02 0.3972305E+00 -0.5795483E+00 -0.1823178E+00
119 -0.619559 -2.305219 1.692742 0.5671775E-02 0.2301360E-01 0.7373247E-03 0.5401242E+00 0.3011251E+01 0.4353525E-02 -0.2953650E-02 0.1399875E-02
120 -0.555655 -1.747921 -1.669674 0.4778703E-01 0.1869049E+00 0.8901671E-01 0.2320113E+01 0.9730217E-02 0.4921918E-01 -0.5171213E-01 -0.2492947E-02
123 -1.116221 -1.140251 -2.951143 0.1595976E+00 0.6651015E+00 0.1428016E+01 0.4865220E+01 0.3257596E-01 0.2456780E+00 -0.3250806E+00 -0.7940259E-01
125 -0.166113 -0.621547 -0.228044 0.1392912E+00 0.7379837E+00 0.1654738E+01 0.3494934E+01 0.1921474E-03 0.2304641E+00 -0.2764324E+00 -0.4596822E-01
127 -0.102014 3.329515 -0.179642 0.1047141E+00 0.4343597E+00 0.5736340E+00 0.3690672E+01 0.1138504E-01 0.1391883E+00 -0.1697866E+00 -0.3059833E-01
128 1.290298 -4.290504 -0.105683 0.2331922E+00 0.8598853E+00 0.2932145E+01 0.7079936E+01 0.3456309E-02 0.3969781E+00 -0.5789849E+00 -0.1820068E+00
129 1.391188 -0.536386 3.378842 0.1081568E+00 0.4201589E+00 0.5752916E+00 0.4026762E+01 0.2135116E-01 0.1405215E+00 -0.1760032E+00 -0.3548175E-01
130 0.253715 -2.435302 -0.376899 0.4825317E-01 0.1887683E+00 0.9109714E-01 0.2334679E+01 0.9462120E-02 0.4982443E-01 -0.5245680E-01 -0.2632367E-02
131 1.715239 -2.860648 -0.310689 0.1607030E+00 0.6698630E+00 0.1449304E+01 0.4886528E+01 0.3319186E-01 0.2480315E+00 -0.3285973E+00 -0.8056576E-01
132 0.618629 -0.744629 2.287161 0.4789155E-01 0.1874043E+00 0.8952657E-01 0.2322372E+01 0.9799463E-02 0.4936832E-01 -0.5188556E-01 -0.2517247E-02
133 2.479120 1.292532 -2.409348 0.1074088E+00 0.4175167E+00 0.5668725E+00 0.4005642E+01 0.2113614E-01 0.1392704E+00 -0.1741616E+00 -0.3489121E-01
135 -2.266772 -2.736712 -0.983340 0.1084894E+00 0.4213120E+00 0.5789928E+00 0.4036345E+01 0.2223162E-01 0.1410754E+00 -0.1768227E+00 -0.3574737E-01
136 -2.276593 -2.262025 0.965869 0.1591947E+00 0.6632261E+00 0.1420066E+01 0.4858467E+01 0.3207474E-01 0.2447986E+00 -0.3237907E+00 -0.7899207E-01
137 -2.062782 -1.162997 2.340663 0.1065874E+00 0.4417720E+00 0.5951564E+00 0.3737588E+01 0.1046177E-01 0.1424271E+00 -0.1744111E+00 -0.3198407E-01
138 -1.219080 4.312317 0.170042 0.2333240E+00 0.8597581E+00 0.2934661E+01 0.7087654E+01 0.3552197E-02 0.3971958E+00 -0.5794522E+00 -0.1822563E+00
141 -0.227486 1.466632 3.371119 0.1077323E+00 0.4177003E+00 0.5692732E+00 0.4024004E+01 0.2119536E-01 0.1396512E+00 -0.1748773E+00 -0.3522613E-01
142 -0.426548 1.537462 -2.948373 0.1595802E+00 0.6646268E+00 0.1426806E+01 0.4867812E+01 0.3241459E-01 0.2455744E+00 -0.3249921E+00 -0.7941769E-01
143 0.198158 -1.549212 -2.948808 0.1067140E+00 0.4427771E+00 0.5977135E+00 0.3736489E+01 0.1060163E-01 0.1427308E+00 -0.1747674E+00 -0.3203657E-01
145 0.338535 -1.494120 3.388746 0.1580611E+00 0.6094570E+00 0.1312109E+01 0.5224502E+01 0.7244419E-01 0.2342474E+00 -0.3161305E+00 -0.8188314E-01
147 1.687142 -1.688524 -1.687825 0.5626894E-02 0.2284139E-01 0.7217582E-03 0.5370382E+00 0.3296433E+01 0.4318011E-02 -0.2925674E-02 0.1392337E-02
148 1.078545 -2.197276 2.299160 0.1600140E+00 0.6663359E+00 0.1435460E+01 0.4877341E+01 0.3281839E-01 0.2464705E+00 -0.3263570E+00 -0.7988649E-01
152 1.734692 -1.982573 3.636097 0.2334063E+00 0.8598679E+00 0.2935854E+01 0.7090919E+01 0.3088882E-02 0.3973635E+00 -0.5797601E+00 -0.1823966E+00
153 2.928907 -1.572753 -0.175768 0.1047633E+00 0.4335568E+00 0.5723138E+00 0.3700404E+01 0.1132798E-01 0.1391068E+00 -0.1698243E+00 -0.3071758E-01
154 3.096691 -0.837129 0.973215 0.1599764E+00 0.6661263E+00 0.1433910E+01 0.4876966E+01 0.3264725E-01 0.2463825E+00 -0.3262335E+00 -0.7985096E-01
155 -3.154110 1.917070 0.014223 0.1074569E+00 0.4179537E+00 0.5677732E+00 0.4004441E+01 0.2118287E-01 0.1393952E+00 -0.1743021E+00 -0.3490681E-01
156 -2.576793 -0.516444 3.627470 0.2331910E+00 0.8602850E+00 0.2932981E+01 0.7076585E+01 0.2909432E-02 0.3970425E+00 -0.5790138E+00 -0.1819713E+00
157 -1.240765 3.330948 -0.976294 0.1076013E+00 0.4172650E+00 0.5678560E+00 0.4020042E+01 0.2121336E-01 0.1394368E+00 -0.1745573E+00 -0.3512054E-01
158 1.618068 2.925088 -0.321115 0.1618870E+00 0.6741335E+00 0.1472436E+01 0.4915345E+01 0.3348327E-01 0.2504222E+00 -0.3323110E+00 -0.8188882E-01
159 2.228369 2.353480 0.774001 0.1047130E+00 0.4330508E+00 0.5714845E+00 0.3701762E+01 0.1176972E-01 0.1389689E+00 -0.1696751E+00 -0.3070622E-01
160 -1.234693 1.356442 -1.666187 0.4789182E-01 0.1872715E+00 0.8945453E-01 0.2324041E+01 0.9985220E-02 0.4934636E-01 -0.5187484E-01 -0.2528483E-02
161 -1.097637 2.211171 -0.233891 0.4813207E-01 0.1883323E+00 0.9060589E-01 0.2330304E+01 0.8877835E-02 0.4967502E-01 -0.5226698E-01 -0.2591956E-02
162 1.364056 2.030878 2.290015 0.1609586E+00 0.6706015E+00 0.1453872E+01 0.4894095E+01 0.3331020E-01 0.2485164E+00 -0.3293824E+00 -0.8086602E-01
163 -4.365677 1.028263 -0.107357 0.2333255E+00 0.8591596E+00 0.2933018E+01 0.7092669E+01 0.3044320E-02 0.3970989E+00 -0.5794079E+00 -0.1823090E+00
164 -1.682087 1.920107 -3.685702 0.2333861E+00 0.8595058E+00 0.2935042E+01 0.7092881E+01 0.3130048E-02 0.3972665E+00 -0.5796565E+00 -0.1823900E+00
165 -1.375516 2.523328 -2.346754 0.1574193E+00 0.6069934E+00 0.1300317E+01 0.5210256E+01 0.7289759E-01 0.2329402E+00 -0.3141320E+00 -0.8119183E-01
166 0.621725 0.167563 -0.228551 0.1390520E+00 0.7357840E+00 0.1646100E+01 0.3495356E+01 0.2934634E-03 0.2297901E+00 -0.2756343E+00 -0.4584413E-01
167 2.462119 -0.152580 -0.235834 0.4818249E-01 0.1884345E+00 0.9076583E-01 0.2333107E+01 0.1002072E-01 0.4972400E-01 -0.5233937E-01 -0.2615372E-02
168 2.874939 -0.072770 -2.347538 0.1579674E+00 0.6089351E+00 0.1309638E+01 0.5223815E+01 0.7342062E-01 0.2340294E+00 -0.3158250E+00 -0.8179559E-01
169 4.341572 -1.097976 0.170201 0.2332320E+00 0.8597695E+00 0.2932202E+01 0.7082905E+01 0.3173024E-02 0.3970310E+00 -0.5791196E+00 -0.1820886E+00
170 -3.129066 -3.206830 0.160882 0.2332049E+00 0.8597810E+00 0.2931998E+01 0.7081439E+01 0.3220543E-02 0.3969838E+00 -0.5790224E+00 -0.1820386E+00
171 -1.634335 -3.329808 0.143914 0.1578008E+00 0.6089561E+00 0.1308203E+01 0.5214457E+01 0.7269036E-01 0.2338000E+00 -0.3153610E+00 -0.8156097E-01
172 -0.117718 -2.792471 -2.406566 0.1083684E+00 0.4205910E+00 0.5771246E+00 0.4035752E+01 0.2224030E-01 0.1408235E+00 -0.1764993E+00 -0.3567579E-01
173 0.001491 -0.001268 0.682504 0.1388602E+00 0.7339457E+00 0.1639071E+01 0.3496059E+01 0.4164702E-03 0.2292375E+00 -0.2749886E+00 -0.4575110E-01
174 0.654476 -3.456639 -1.178175 0.1567283E+00 0.6041774E+00 0.1287295E+01 0.5196305E+01 0.7227411E-01 0.2315083E+00 -0.3119723E+00 -0.8046396E-01
175 0.030590 2.365851 2.342841 0.1046855E+00 0.4330173E+00 0.5711025E+00 0.3700427E+01 0.1161892E-01 0.1389341E+00 -0.1696139E+00 -0.3067977E-01
176 1.126549 1.034861 3.384310 0.1576332E+00 0.6074711E+00 0.1303681E+01 0.5217956E+01 0.7243636E-01 0.2333184E+00 -0.3147690E+00 -0.8145062E-01
177 2.037079 -1.209821 2.348332 0.1052916E+00 0.4357836E+00 0.5785525E+00 0.3712490E+01 0.1084932E-01 0.1400407E+00 -0.1711355E+00 -0.3109480E-01
178 -3.341105 -0.054512 -0.313647 0.1602719E+00 0.6677855E+00 0.1441554E+01 0.4879835E+01 0.3261167E-01 0.2470760E+00 -0.3272057E+00 -0.8012966E-01
179 -3.322959 1.161515 -1.178528 0.1571990E+00 0.6060482E+00 0.1296098E+01 0.5206216E+01 0.7263607E-01 0.2324755E+00 -0.3134389E+00 -0.8096340E-01
180 -0.823131 3.101507 0.971387 0.1607783E+00 0.6692780E+00 0.1449174E+01 0.4894618E+01 0.3339443E-01 0.2480405E+00 -0.3287615E+00 -0.8072101E-01
181 -0.085168 -3.684862 0.013357 0.1074819E+00 0.4174311E+00 0.5671111E+00 0.4011011E+01 0.2146391E-01 0.1393352E+00 -0.1743127E+00 -0.3497744E-01
182 0.918502 -3.106336 0.786295 0.1061471E+00 0.4400736E+00 0.5901713E+00 0.3726219E+01 0.1084868E-01 0.1416710E+00 -0.1733237E+00 -0.3165264E-01
183 3.067719 3.271161 -0.117880 0.2333472E+00 0.8598101E+00 0.2934554E+01 0.7088402E+01 0.3472907E-02 0.3972466E+00 -0.5795408E+00 -0.1822941E+00
184 1.548180 -0.402156 -2.950387 0.1598596E+00 0.6663168E+00 0.1433941E+01 0.4869639E+01 0.3257958E-01 0.2462496E+00 -0.3259199E+00 -0.7967036E-01
185 2.506744 0.493087 -3.686616 0.2333882E+00 0.8602850E+00 0.2936530E+01 0.7086564E+01 0.2989591E-02 0.3974002E+00 -0.5797292E+00 -0.1823290E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.359461 -0.384297 -1.691087 0.5556306E-02 0.2300135E-01 0.6015404E-03 0.5221999E+00 -0.2966981E+01 0.4334029E-02 -0.2917721E-02 0.1416308E-02
57 -2.243015 -0.849728 -1.679941 0.5554278E-02 0.2300621E-01 0.5999829E-03 0.5217719E+00 -0.2919919E+01 0.4334536E-02 -0.2917518E-02 0.1417018E-02
58 -2.748012 -0.734782 1.003915 0.1141094E-01 0.5607886E-01 0.2104461E-02 0.7106945E+00 -0.1245848E+01 0.1100710E-01 -0.7994483E-02 0.3012616E-02
60 -1.736059 -0.476025 -0.380606 0.8675958E-02 0.3433280E-01 0.9173724E-03 0.7352467E+00 -0.1419846E+01 0.6773927E-02 -0.4964656E-02 0.1809272E-02
61 -1.489648 0.463990 0.968582 0.8746198E-02 0.3461422E-01 0.9326438E-03 0.7391355E+00 -0.1420090E+01 0.6835062E-02 -0.5016569E-02 0.1818494E-02
66 -1.573920 1.585863 1.891755 0.5638088E-02 0.2336030E-01 0.6098335E-03 0.5268510E+00 -0.2698258E+01 0.4406192E-02 -0.2972309E-02 0.1433884E-02
67 -2.072099 1.255044 -1.398859 0.2653777E-01 0.1018710E+00 0.1403591E-01 0.1597117E+01 -0.3712677E+01 0.2375766E-01 -0.2204757E-01 0.1710086E-02
69 -1.788596 1.779894 1.482135 0.5651222E-02 0.2336529E-01 0.6189569E-03 0.5287853E+00 -0.2917466E+01 0.4409016E-02 -0.2976709E-02 0.1432307E-02
70 -1.056621 -1.137057 0.981876 0.8732694E-02 0.3458617E-01 0.9310526E-03 0.7378325E+00 -0.1419953E+01 0.6827644E-02 -0.5008747E-02 0.1818897E-02
74 -1.359307 -2.173234 -1.120946 0.2656445E-01 0.1020503E+00 0.1413686E-01 0.1596984E+01 -0.3790493E+01 0.2379891E-01 -0.2208524E-01 0.1713664E-02
75 -0.554052 -2.737500 -0.170457 0.2656989E-01 0.1018894E+00 0.1402236E-01 0.1600051E+01 -0.3677046E+01 0.2377441E-01 -0.2207647E-01 0.1697942E-02
76 -0.649499 -2.445723 1.478992 0.5624822E-02 0.2333285E-01 0.6098358E-03 0.5254041E+00 -0.2731495E+01 0.4399607E-02 -0.2966002E-02 0.1433605E-02
77 -0.927777 -0.236696 -1.569408 0.8688578E-02 0.3436050E-01 0.9201379E-03 0.7364356E+00 -0.1421340E+01 0.6781096E-02 -0.4972067E-02 0.1809029E-02
79 0.671790 -0.685450 -1.570633 0.8679760E-02 0.3433120E-01 0.9174664E-03 0.7358180E+00 -0.1420085E+01 0.6774429E-02 -0.4966059E-02 0.1808370E-02
80 -0.587935 -2.159584 1.891421 0.5629217E-02 0.2333705E-01 0.6127256E-03 0.5259936E+00 -0.2798942E+01 0.4400973E-02 -0.2967683E-02 0.1433290E-02
82 0.002458 -0.002115 -3.018788 0.1141012E-01 0.5607684E-01 0.2104422E-02 0.7106346E+00 -0.1245642E+01 0.1100656E-01 -0.7993915E-02 0.3012647E-02
84 -0.358030 -0.703227 2.687507 0.2650713E-01 0.1014356E+00 0.1393082E-01 0.1600887E+01 -0.3724236E+01 0.2367205E-01 -0.2198520E-01 0.1686843E-02
85 -0.411809 0.667368 2.684442 0.2671038E-01 0.1025288E+00 0.1418780E-01 0.1604109E+01 -0.3662085E+01 0.2394094E-01 -0.2224968E-01 0.1691258E-02
88 0.454556 1.743447 -0.382780 0.8671467E-02 0.3431528E-01 0.9159308E-03 0.7349875E+00 -0.1419269E+01 0.6770101E-02 -0.4961382E-02 0.1808719E-02
89 0.790287 0.025013 2.687639 0.2649484E-01 0.1014072E+00 0.1385296E-01 0.1600097E+01 -0.3624767E+01 0.2366210E-01 -0.2197239E-01 0.1689710E-02
90 0.255578 0.923970 -1.568138 0.8724974E-02 0.3452534E-01 0.9282602E-03 0.7380437E+00 -0.1420526E+01 0.6815941E-02 -0.5000546E-02 0.1815395E-02
91 1.149277 1.058792 0.965071 0.8739419E-02 0.3461241E-01 0.9330293E-03 0.7382198E+00 -0.1420630E+01 0.6833383E-02 -0.5013664E-02 0.1819719E-02
94 0.379395 2.371365 -1.680891 0.5590799E-02 0.2318139E-01 0.6045248E-03 0.5235161E+00 -0.2790677E+01 0.4369225E-02 -0.2943102E-02 0.1426123E-02
95 0.843195 2.238206 -1.692046 0.5606736E-02 0.2317094E-01 0.6164190E-03 0.5262430E+00 -0.3136001E+01 0.4369887E-02 -0.2947040E-02 0.1422847E-02
96 0.737192 2.748534 1.002036 0.1136161E-01 0.5570838E-01 0.2078107E-02 0.7102734E+00 -0.1246102E+01 0.1093340E-01 -0.7939713E-02 0.2993691E-02
99 1.515597 -0.346123 0.980947 0.8715532E-02 0.3449459E-01 0.9263774E-03 0.7373698E+00 -0.1420284E+01 0.6808901E-02 -0.4994155E-02 0.1814746E-02
100 2.166776 0.571787 1.884345 0.5636218E-02 0.2331711E-01 0.6167214E-03 0.5275350E+00 -0.2921815E+01 0.4398710E-02 -0.2968142E-02 0.1430568E-02
104 2.123727 1.170288 -1.403179 0.2647964E-01 0.1013570E+00 0.1386112E-01 0.1599360E+01 -0.3653081E+01 0.2364727E-01 -0.2195528E-01 0.1691985E-02
106 1.509595 -1.852998 -1.689868 0.5589344E-02 0.2315700E-01 0.6077397E-03 0.5238402E+00 -0.2915478E+01 0.4364941E-02 -0.2940631E-02 0.1424310E-02
111 2.566481 -0.091550 -1.112080 0.2658631E-01 0.1020100E+00 0.1404057E-01 0.1599807E+01 -0.3658060E+01 0.2380150E-01 -0.2210051E-01 0.1700988E-02
115 -1.203785 2.267350 -1.111836 0.2659291E-01 0.1021634E+00 0.1413207E-01 0.1598065E+01 -0.3733269E+01 0.2382988E-01 -0.2211892E-01 0.1710959E-02
117 0.342543 -1.528335 0.967056 0.8695255E-02 0.3445457E-01 0.9229756E-03 0.7353660E+00 -0.1418789E+01 0.6798124E-02 -0.4982607E-02 0.1815517E-02
121 2.644051 0.903669 -0.173403 0.2652673E-01 0.1016534E+00 0.1388525E-01 0.1599427E+01 -0.3574665E+01 0.2371669E-01 -0.2202004E-01 0.1696650E-02
124 -0.051817 -2.420574 -1.402636 0.2658130E-01 0.1020587E+00 0.1406356E-01 0.1598539E+01 -0.3675984E+01 0.2380749E-01 -0.2210030E-01 0.1707190E-02
134 2.437266 0.659240 1.484528 0.5633761E-02 0.2331563E-01 0.6154281E-03 0.5271856E+00 -0.2879383E+01 0.4398090E-02 -0.2967274E-02 0.1430816E-02
139 -0.454497 1.481726 0.985457 0.8732793E-02 0.3456351E-01 0.9308270E-03 0.7383301E+00 -0.1421114E+01 0.6823889E-02 -0.5006900E-02 0.1816989E-02
140 1.278732 -1.260784 -0.379660 0.8749823E-02 0.3459912E-01 0.9341031E-03 0.7399690E+00 -0.1422715E+01 0.6833282E-02 -0.5016783E-02 0.1816499E-02
149 -2.098643 1.847278 -0.168094 0.2643908E-01 0.1011241E+00 0.1376204E-01 0.1598953E+01 -0.3603339E+01 0.2359122E-01 -0.2190140E-01 0.1689813E-02
150 2.007531 -2.012502 1.010507 0.1138300E-01 0.5588362E-01 0.2090464E-02 0.7102695E+00 -0.1246358E+01 0.1096779E-01 -0.7964670E-02 0.3003117E-02
151 1.859156 -1.515659 -1.678705 0.5588494E-02 0.2313916E-01 0.6065184E-03 0.5241112E+00 -0.2901646E+01 0.4361840E-02 -0.2938888E-02 0.1422951E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 55 1 13 2.378308 2.379039 27
2 59 1 24 1.864301 1.864930 24
3 137 1 26 2.026662 2.027120 25
4 116 1 33 1.881929 1.882608 24
5 63 1 39 2.034004 2.034708 27
6 156 1 41 1.727301 1.727327 23
7 130 2 14 2.380215 2.380954 27
8 131 2 21 1.860788 1.861421 26
9 182 2 28 2.028166 2.028617 24
10 174 2 36 1.883660 1.884340 24
11 181 2 37 2.036331 2.037034 24
12 128 2 42 1.727297 1.727319 22
13 102 3 15 2.381273 2.382014 30
14 184 3 23 1.862815 1.863445 24
15 101 3 25 2.029226 2.029683 25
16 168 3 34 1.880497 1.881174 23
17 133 3 40 2.036373 2.037074 24
18 185 3 43 1.726970 1.726996 22
19 161 4 16 2.381231 2.381973 27
20 180 4 22 1.860676 1.861312 24
21 127 4 27 2.033543 2.033990 24
22 113 4 35 1.879669 1.880329 23
23 157 4 38 2.036022 2.036729 24
24 138 4 44 1.727116 1.727138 24
25 132 5 13 2.383382 2.384107 27
26 177 5 18 2.031633 2.032083 24
27 148 5 28 1.862552 1.863189 24
28 129 5 29 2.033679 2.034382 24
29 145 5 39 1.880239 1.880903 25
30 152 5 45 1.726955 1.726979 24
31 105 6 15 2.383100 2.383840 27
32 159 6 20 2.033893 2.034342 25
33 158 6 27 1.857885 1.858516 24
34 108 6 31 2.040604 2.041310 27
35 107 6 40 1.879146 1.879811 23
36 183 6 46 1.727044 1.727068 24
37 160 7 16 2.383521 2.384267 27
38 114 7 19 2.028293 2.028749 24
39 142 7 25 1.863641 1.864269 25
40 68 7 32 2.034881 2.035587 26
41 165 7 38 1.881889 1.882565 24
42 164 7 47 1.727030 1.727055 22
43 78 8 14 2.381316 2.382068 30
44 112 8 17 2.028478 2.028932 24
45 136 8 26 1.864599 1.865232 25
46 135 8 30 2.032514 2.033217 24
47 171 8 37 1.880900 1.881570 23
48 170 8 48 1.727290 1.727313 22
49 120 9 14 2.384342 2.385094 30
50 123 9 19 1.863569 1.864205 27
51 143 9 23 2.025922 2.026377 26
52 73 9 30 1.883349 1.884033 26
53 172 9 36 2.033067 2.033770 24
54 118 9 49 1.727050 1.727071 22
55 65 10 16 2.383590 2.384335 30
56 178 10 17 1.861913 1.862540 24
57 62 10 24 2.025517 2.025970 25
58 179 10 32 1.882468 1.883146 23
59 155 10 35 2.036207 2.036910 24
60 163 10 50 1.727149 1.727172 22
61 92 11 13 2.380347 2.381081 27
62 162 11 20 1.860127 1.860761 23
63 175 11 22 2.033969 2.034419 24
64 176 11 29 1.881304 1.881968 24
65 141 11 33 2.035578 2.036283 24
66 97 11 51 1.727116 1.727141 26
67 167 12 15 2.380915 2.381655 27
68 154 12 18 1.862616 1.863248 25
69 153 12 21 2.033670 2.034123 24
70 110 12 31 1.878462 1.879131 24
71 109 12 34 2.036671 2.037374 24
72 169 12 52 1.727219 1.727245 23
73 173 13 53 1.652768 1.652769 22
74 125 14 53 1.651532 1.651533 21
75 166 15 53 1.652211 1.652212 23
76 87 16 53 1.651717 1.651718 21
77 64 17 19 3.242865 3.251064 35
78 103 18 20 3.237642 3.245816 35
79 147 21 23 3.240165 3.248347 35
80 72 22 24 3.235266 3.243461 35
81 98 25 27 3.240120 3.248522 35
82 119 26 28 3.235293 3.243243 35

Timing

Factor
Cpu 44419.50
System 356.53
Elapsed 45453.13


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