GENERAL INFO

Title: /W W12O42-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115364
Program: ADF 2019
Author: Buils, Jordi
Formula: HO42W12
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: -11
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 0.34
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.22
System 0.02
Elapsed 1.29

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -389.2614 eV
Kinetic Energy 438.8995 eV
Coulomb (Steric+OrbInt) Energy 40.4317 eV
XC Energy -450.7440 eV
Solvation -140.3709 eV
Total Bonding Energy -501.0451 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000068108
Orthogonalized Fragments: 0.00048625702768
SCF: 0.00036047961172

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
-712.85109533 -804.95132885 -425.20987565 1156.24684401

Quadrupole moment

XX YY ZZ XY XZ YZ
-1375.02964996 -12229.40285285 -6443.58579709 -4398.56124967 -7202.50571378 5773.59089964

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.966036 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.735 42.202 261.683 353.620
Internal Energy (kcal.mol-1): 0.889 0.889 131.778 133.556
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 231.426 237.388
G (kJ.mol-1 // kcal.mol-1) -48223.3 // -11525.7

QTAIM

Geometry in the CP search

Atom x y z
W 10.092375 14.180043 6.102068
W 10.705681 11.454177 7.938374
W 13.487542 11.563092 9.855558
W 11.378945 14.725842 9.744802
W 10.640998 17.365260 7.966357
W 13.325478 17.333410 9.820956
W 16.957107 16.210903 9.989372
W 16.313578 18.993464 8.176194
W 13.591664 18.869107 6.240688
W 15.780767 15.721981 6.272133
W 16.498229 12.986098 8.158669
W 13.728794 12.975155 6.186358
O 10.709477 13.742089 8.202999
O 9.033701 11.307205 8.507300
O 11.528502 11.373707 9.675908
O 10.262844 14.162130 11.015455
O 13.832908 9.867830 9.442871
O 12.975962 12.047735 7.675684
O 8.358006 14.046429 6.471234
O 10.426390 12.214842 6.200954
O 12.327070 14.064930 5.918723
O 11.052360 9.811825 7.362472
O 13.536252 11.502483 11.633187
O 10.335903 15.993145 6.509082
O 9.252792 18.414860 7.568724
O 11.914867 18.104716 6.576223
O 9.854599 16.183005 9.170618
O 12.336055 16.084893 8.467947
O 11.514764 18.406557 9.239555
O 12.084261 16.193015 10.906274
O 13.509226 18.501849 11.155250
O 16.408399 16.642404 7.820248
O 18.003886 19.143038 7.656141
O 15.564918 19.108608 6.414393
O 14.349630 16.772117 5.998522
O 16.911569 16.247668 5.009819
O 13.211978 20.554134 6.663433
O 14.126239 18.325285 8.347066
O 18.691223 16.384623 9.635860
O 16.575866 18.149911 9.883449
O 14.749267 16.226264 10.031547
O 16.972850 16.113681 11.766216
O 15.965816 20.615883 8.797800
O 13.553102 18.948357 4.458086
O 16.787364 14.372246 9.576773
O 17.887899 11.932626 8.491365
O 15.208436 12.269915 9.512895
O 17.192276 14.198788 6.934581
O 14.704441 14.344418 7.690473
O 15.564805 12.029092 6.868506
O 15.028775 14.174046 5.276606
O 13.580654 11.796605 4.868636
O 12.837432 13.665730 9.964238
O 10.057030 14.262046 4.319270
H 14.178112 14.723988 8.433198

Total CPs

Type CP Number
3,-3 55
3,-1 78
3,+1 32
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 10.092375 14.180043 6.102068 0.4361415E+07
2 10.705681 11.454177 7.938374 0.4361416E+07
3 13.487542 11.563092 9.855558 0.4361415E+07
4 11.378945 14.725842 9.744802 0.4361414E+07
5 10.640998 17.365260 7.966357 0.4361415E+07
6 13.325478 17.333410 9.820956 0.4361414E+07
7 16.957107 16.210903 9.989372 0.4361415E+07
8 16.313578 18.993464 8.176194 0.4361416E+07
9 13.591664 18.869107 6.240688 0.4361415E+07
10 15.780767 15.721981 6.272133 0.4361415E+07
11 16.498229 12.986098 8.158669 0.4361415E+07
12 13.728794 12.975155 6.186358 0.4361415E+07
13 10.709477 13.742089 8.202999 0.3188581E+03
14 9.033701 11.307205 8.507300 0.3191658E+03
15 11.528502 11.373707 9.675908 0.3189099E+03
16 10.262844 14.162130 11.015455 0.3191601E+03
17 13.832908 9.867830 9.442871 0.3191538E+03
18 12.975962 12.047735 7.675684 0.3188946E+03
19 8.358006 14.046429 6.471234 0.3191478E+03
20 10.426390 12.214842 6.200954 0.3189199E+03
21 12.327070 14.064930 5.918723 0.3190630E+03
22 11.052360 9.811825 7.362472 0.3191632E+03
23 13.536252 11.502483 11.633187 0.3191475E+03
24 10.335903 15.993145 6.509082 0.3188662E+03
25 9.252792 18.414860 7.568724 0.3191564E+03
26 11.914867 18.104716 6.576223 0.3188661E+03
27 9.854599 16.183005 9.170618 0.3190241E+03
28 12.336055 16.084893 8.467947 0.3189528E+03
29 11.514764 18.406557 9.239555 0.3190235E+03
30 12.084261 16.193015 10.906274 0.3189526E+03
31 13.509226 18.501849 11.155250 0.3191602E+03
32 16.408399 16.642404 7.820248 0.3188960E+03
33 18.003886 19.143038 7.656141 0.3191636E+03
34 15.564918 19.108608 6.414393 0.3189201E+03
35 14.349630 16.772117 5.998522 0.3190601E+03
36 16.911569 16.247668 5.009819 0.3191589E+03
37 13.211978 20.554134 6.663433 0.3191474E+03
38 14.126239 18.325285 8.347066 0.3188573E+03
39 18.691223 16.384623 9.635860 0.3191543E+03
40 16.575866 18.149911 9.883449 0.3189095E+03
41 14.749267 16.226264 10.031547 0.3190157E+03
42 16.972850 16.113681 11.766216 0.3191473E+03
43 15.965816 20.615883 8.797800 0.3191657E+03
44 13.553102 18.948357 4.458086 0.3191341E+03
45 16.787364 14.372246 9.576773 0.3188481E+03
46 17.887899 11.932626 8.491365 0.3191615E+03
47 15.208436 12.269915 9.512895 0.3188475E+03
48 17.192276 14.198788 6.934581 0.3190057E+03
49 14.704441 14.344418 7.690473 0.3185522E+03
50 15.564805 12.029092 6.868506 0.3190038E+03
51 15.028775 14.174046 5.276606 0.3189081E+03
52 13.580654 11.796605 4.868636 0.3191599E+03
53 12.837432 13.665730 9.964238 0.3190130E+03
54 10.057030 14.262046 4.319270 0.3191339E+03
55 14.178112 14.723988 8.433198 0.4473590E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 9.158338 14.106398 6.302126 0.2188786E+00 0.8289975E+00 0.2619845E+01 0.6607931E+01 0.6787146E-02 0.3664145E+00 -0.5255797E+00 -0.1591652E+00
58 10.420706 13.962766 7.197398 0.7083646E-01 0.2709932E+00 0.2163393E+00 0.3083776E+01 0.2312232E-01 0.7998564E-01 -0.9222298E-01 -0.1223733E-01
59 10.593013 15.493214 9.436206 0.7943188E-01 0.3092240E+00 0.2846939E+00 0.3270881E+01 0.3347274E-02 0.9368045E-01 -0.1100549E+00 -0.1637445E-01
68 13.664657 14.242603 8.960063 0.1240886E-01 0.4877546E-01 0.5282711E-02 0.9396469E+00 0.2427523E+00 0.1003890E-01 -0.7883930E-02 0.2154967E-02
70 13.388806 19.777009 6.469689 0.2188712E+00 0.8292667E+00 0.2620758E+01 0.6605411E+01 0.6665547E-02 0.3664464E+00 -0.5255761E+00 -0.1591297E+00
72 13.140097 12.664024 9.907924 0.7311908E-01 0.2977184E+00 0.2538579E+00 0.2959321E+01 0.2254683E-02 0.8632991E-01 -0.9823022E-01 -0.1190031E-01
73 15.015848 16.294826 6.131986 0.2050573E+00 0.8299359E+00 0.2406831E+01 0.5920532E+01 0.1918950E-01 0.3430586E+00 -0.4786332E+00 -0.1355746E+00
76 14.097298 16.748373 9.929407 0.1950081E+00 0.7898236E+00 0.2166672E+01 0.5721426E+01 0.1250320E-01 0.3199255E+00 -0.4423950E+00 -0.1224696E+00
82 16.349209 17.777210 7.977850 0.5001801E-01 0.1836064E+00 0.9093266E-01 0.2548411E+01 0.2042602E-01 0.5009708E-01 -0.5429257E-01 -0.4195486E-02
84 16.450430 18.527547 9.076160 0.1506221E+00 0.5923784E+00 0.1220929E+01 0.4960153E+01 0.5682284E-01 0.2211584E+00 -0.2942221E+00 -0.7306377E-01
85 15.899984 19.046239 7.244865 0.1530887E+00 0.5943477E+00 0.1249856E+01 0.5079385E+01 0.6612870E-01 0.2248463E+00 -0.3011057E+00 -0.7625939E-01
86 15.181141 18.634387 8.278114 0.6170712E-01 0.2296465E+00 0.1505267E+00 0.2891427E+01 0.7418126E-02 0.6594133E-01 -0.7447104E-01 -0.8529712E-02
87 16.664554 16.421136 8.859958 0.6311130E-01 0.2411999E+00 0.1660240E+00 0.2858125E+01 0.1158828E-01 0.6892413E-01 -0.7754829E-01 -0.8624156E-02
88 16.963482 16.159823 10.946545 0.2182102E+00 0.8245202E+00 0.2594681E+01 0.6610035E+01 0.1670696E-01 0.3645078E+00 -0.5228856E+00 -0.1583778E+00
90 17.890791 16.306022 9.797011 0.2188054E+00 0.8351714E+00 0.2632796E+01 0.6555425E+01 0.8555599E-02 0.3673162E+00 -0.5258396E+00 -0.1585234E+00
91 10.484805 16.632793 7.201512 0.1138542E+00 0.4712571E+00 0.6986026E+00 0.3910842E+01 0.8418490E-02 0.1553350E+00 -0.1928558E+00 -0.3752074E-01
92 10.229069 16.725920 8.607798 0.1788495E+00 0.6739970E+00 0.1699793E+01 0.5804546E+01 0.6539463E-01 0.2753431E+00 -0.3821870E+00 -0.1068439E+00
94 9.894644 17.929582 7.752236 0.2141501E+00 0.8507063E+00 0.2592061E+01 0.6209126E+01 0.3388246E-02 0.3618737E+00 -0.5110708E+00 -0.1491971E+00
95 10.719687 12.641312 8.089400 0.6030090E-01 0.2239735E+00 0.1423183E+00 0.2852920E+01 0.4208489E-02 0.6395302E-01 -0.7191266E-01 -0.7959645E-02
97 11.754503 15.507280 10.346969 0.1282358E+00 0.4697292E+00 0.7956113E+00 0.4783890E+01 0.6888537E-01 0.1719187E+00 -0.2264051E+00 -0.5448642E-01
98 11.262531 14.113884 6.011773 0.6555376E-01 0.2665253E+00 0.1985499E+00 0.2755524E+01 0.4389997E-02 0.7502157E-01 -0.8341183E-01 -0.8390255E-02
100 12.155213 14.147112 9.857336 0.1947216E+00 0.7885515E+00 0.2159523E+01 0.5716631E+01 0.1306534E-01 0.3192527E+00 -0.4413674E+00 -0.1221148E+00
102 11.872784 15.448280 9.078370 0.1028233E+00 0.3767494E+00 0.4765662E+00 0.4127749E+01 0.2521032E-01 0.1275885E+00 -0.1609897E+00 -0.3340118E-01
105 13.994075 17.772420 6.119924 0.6591512E-01 0.2682231E+00 0.2012478E+00 0.2763283E+01 0.4012447E-02 0.7558621E-01 -0.8411663E-01 -0.8530421E-02
107 12.376789 17.882838 9.507926 0.7981574E-01 0.3107981E+00 0.2878904E+00 0.3280568E+01 0.3374332E-02 0.9428278E-01 -0.1108660E+00 -0.1658326E-01
108 12.280573 15.024801 7.230297 0.5059987E-02 0.2008276E-01 0.6086106E-03 0.5117275E+00 0.3881138E+00 0.3775330E-02 -0.2529971E-02 0.1245359E-02
111 15.377725 14.895189 5.762828 0.1300707E+00 0.4870313E+00 0.8382805E+00 0.4724497E+01 0.5431151E-01 0.1770460E+00 -0.2323341E+00 -0.5528814E-01
112 15.217520 15.025149 7.020510 0.6862195E-01 0.2648491E+00 0.2058100E+00 0.2992631E+01 0.4680738E-01 0.7716632E-01 -0.8812038E-01 -0.1095406E-01
114 16.748550 17.234711 9.915956 0.1309301E+00 0.5085934E+00 0.8923555E+00 0.4574126E+01 0.2967770E-01 0.1816977E+00 -0.2362470E+00 -0.5454931E-01
115 15.799516 16.225762 10.007385 0.7229100E-01 0.2937550E+00 0.2467798E+00 0.2942851E+01 0.1871501E-02 0.8497906E-01 -0.9651935E-01 -0.1154030E-01
117 16.644374 13.727380 8.902946 0.1199651E+00 0.4952738E+00 0.7773161E+00 0.4060002E+01 0.1575632E-01 0.1663295E+00 -0.2088405E+00 -0.4251104E-01
118 13.483873 15.239018 8.375772 0.1249398E-01 0.4878300E-01 0.5242435E-02 0.9502682E+00 0.1285507E+00 0.1006204E-01 -0.7928328E-02 0.2133711E-02
119 17.224509 19.072553 7.893999 0.2206215E+00 0.8370338E+00 0.2670120E+01 0.6631572E+01 0.1179318E-01 0.3707910E+00 -0.5323236E+00 -0.1615326E+00
120 11.526084 16.696814 8.228333 0.8253157E-01 0.3138004E+00 0.2989435E+00 0.3435525E+01 0.1215431E-01 0.9721963E-01 -0.1159891E+00 -0.1876951E-01
122 13.861569 18.576210 7.337778 0.6966895E-01 0.2659649E+00 0.2076583E+00 0.3056241E+01 0.2143990E-01 0.7819635E-01 -0.8990147E-01 -0.1170512E-01
123 14.634023 18.987565 6.348916 0.1261874E+00 0.4875274E+00 0.8175607E+00 0.4487183E+01 0.3056761E-01 0.1724056E+00 -0.2229294E+00 -0.5052376E-01
127 16.505002 14.916758 6.627555 0.8019219E-01 0.3136029E+00 0.2940476E+00 0.3276824E+01 0.1333090E-01 0.9508473E-01 -0.1117687E+00 -0.1668399E-01
128 16.858514 15.234359 9.751567 0.1586014E+00 0.6544612E+00 0.1424217E+01 0.4892990E+01 0.2326379E-01 0.2425049E+00 -0.3213944E+00 -0.7888956E-01
129 9.804245 11.375726 8.246438 0.2221843E+00 0.8344344E+00 0.2689589E+01 0.6730951E+01 0.1066157E-01 0.3730948E+00 -0.5375810E+00 -0.1644862E+00
131 11.117567 17.916018 8.644593 0.1785707E+00 0.6729627E+00 0.1694054E+01 0.5798366E+01 0.6502037E-01 0.2747473E+00 -0.3812539E+00 -0.1065066E+00
132 12.451428 11.470688 9.743317 0.1318646E+00 0.5114477E+00 0.9054184E+00 0.4602835E+01 0.2934911E-01 0.1833292E+00 -0.2387964E+00 -0.5546725E-01
133 11.877662 11.774983 7.788329 0.5224270E-01 0.1925723E+00 0.1012909E+00 0.2612534E+01 0.1383933E-01 0.5305796E-01 -0.5797284E-01 -0.4914880E-02
134 13.375676 16.491582 7.274417 0.5009642E-02 0.1984415E-01 0.5918189E-03 0.5093214E+00 0.3983568E+00 0.3728485E-02 -0.2495933E-02 0.1232552E-02
135 12.794362 16.683127 9.114442 0.1043392E+00 0.3824511E+00 0.4929691E+00 0.4166615E+01 0.2517415E-01 0.1301388E+00 -0.1646648E+00 -0.3452601E-01
136 13.652803 12.339819 5.476106 0.2210203E+00 0.8419017E+00 0.2686505E+01 0.6613104E+01 0.9778361E-02 0.3722996E+00 -0.5341237E+00 -0.1618242E+00
137 13.335533 12.486647 6.986748 0.1556181E+00 0.6076982E+00 0.1286031E+01 0.5105350E+01 0.6265838E-01 0.2305544E+00 -0.3091842E+00 -0.7862981E-01
138 12.968308 13.554184 6.048939 0.2053622E+00 0.8310242E+00 0.2414209E+01 0.5927436E+01 0.1919254E-01 0.3437475E+00 -0.4797389E+00 -0.1359914E+00
140 13.573325 18.909442 5.280796 0.2152839E+00 0.8177318E+00 0.2528998E+01 0.6516609E+01 0.1726448E-01 0.3583236E+00 -0.5122142E+00 -0.1538906E+00
141 14.422085 13.615912 5.722939 0.1299096E+00 0.4862554E+00 0.8356898E+00 0.4722270E+01 0.5395964E-01 0.1767188E+00 -0.2318737E+00 -0.5515493E-01
142 14.215506 13.684655 6.978731 0.6776933E-01 0.2617778E+00 0.2001113E+00 0.2965302E+01 0.4661957E-01 0.7597340E-01 -0.8650235E-01 -0.1052895E-01
144 12.701518 18.454305 6.437049 0.1666000E+00 0.6852366E+00 0.1579304E+01 0.5072604E+01 0.2408367E-01 0.2590367E+00 -0.3467642E+00 -0.8772752E-01
145 16.125396 19.868034 8.512517 0.2224046E+00 0.8331852E+00 0.2689966E+01 0.6752191E+01 0.1055639E-01 0.3732736E+00 -0.5382509E+00 -0.1649773E+00
146 16.857396 13.643170 7.505701 0.1796946E+00 0.6845301E+00 0.1728914E+01 0.5760306E+01 0.5707739E-01 0.2783843E+00 -0.3856361E+00 -0.1072518E+00
147 10.276105 13.143589 6.170959 0.1259706E+00 0.4871914E+00 0.8153546E+00 0.4477430E+01 0.3085317E-01 0.1720888E+00 -0.2223797E+00 -0.5029095E-01
148 10.076372 14.222471 5.142111 0.2151342E+00 0.8180065E+00 0.2527516E+01 0.6506872E+01 0.1737689E-01 0.3581121E+00 -0.5117226E+00 -0.1536105E+00
149 11.024939 14.211826 8.920541 0.1411684E+00 0.5592334E+00 0.1053945E+01 0.4716098E+01 0.5718615E-01 0.2030972E+00 -0.2663861E+00 -0.6328885E-01
150 10.229823 15.144358 6.336670 0.1662120E+00 0.6833837E+00 0.1570822E+01 0.5066630E+01 0.2438126E-01 0.2581661E+00 -0.3454863E+00 -0.8732020E-01
152 11.322416 17.753107 7.237136 0.1136383E+00 0.4706342E+00 0.6962004E+00 0.3903651E+01 0.8352785E-02 0.1549887E+00 -0.1923188E+00 -0.3733014E-01
154 15.565168 13.692197 7.941023 0.6130047E-01 0.2394385E+00 0.1593459E+00 0.2742788E+01 0.4213483E-01 0.6727013E-01 -0.7468063E-01 -0.7410501E-02
155 14.466204 15.318668 8.989190 0.1310123E-01 0.5109718E-01 0.5958406E-02 0.9819051E+00 0.2247861E+00 0.1060672E-01 -0.8439146E-02 0.2167574E-02
156 10.893921 10.569528 7.626212 0.2207589E+00 0.8365051E+00 0.2671123E+01 0.6642653E+01 0.1183540E-01 0.3709431E+00 -0.5327598E+00 -0.1618168E+00
157 10.560637 11.875724 7.020822 0.1533383E+00 0.5954632E+00 0.1254821E+01 0.5083656E+01 0.6527926E-01 0.2253743E+00 -0.3018827E+00 -0.7650847E-01
158 10.775425 14.429123 10.430232 0.2159643E+00 0.8452341E+00 0.2616002E+01 0.6337814E+01 0.9373624E-02 0.3640781E+00 -0.5168476E+00 -0.1527695E+00
159 13.233167 11.825950 8.722106 0.6135081E-01 0.2334554E+00 0.1546500E+00 0.2816932E+01 0.9098603E-02 0.6631040E-01 -0.7425695E-01 -0.7946552E-02
160 14.693360 12.495702 6.552981 0.8106956E-01 0.3174613E+00 0.3020085E+00 0.3296239E+01 0.1316992E-01 0.9651141E-01 -0.1136575E+00 -0.1714607E-01
161 14.399703 11.947157 9.655164 0.1586895E+00 0.6550706E+00 0.1426673E+01 0.4892966E+01 0.2249333E-01 0.2427300E+00 -0.3216924E+00 -0.7896238E-01
162 16.111977 16.202580 7.103776 0.1562813E+00 0.6109173E+00 0.1299507E+01 0.5114571E+01 0.6227150E-01 0.2320104E+00 -0.3112914E+00 -0.7928105E-01
163 15.806496 12.611514 8.869092 0.1203389E+00 0.4973716E+00 0.7837081E+00 0.4063891E+01 0.1608006E-01 0.1671146E+00 -0.2098863E+00 -0.4277170E-01
164 15.987448 12.483432 7.470376 0.1795210E+00 0.6842433E+00 0.1726499E+01 0.5753444E+01 0.5691901E-01 0.2780720E+00 -0.3850832E+00 -0.1070112E+00
165 12.665260 16.727078 10.382529 0.1266384E+00 0.4641495E+00 0.7737662E+00 0.4741304E+01 0.6855699E-01 0.1690530E+00 -0.2220687E+00 -0.5301563E-01
166 13.672004 10.649999 9.631220 0.2186093E+00 0.8351460E+00 0.2629412E+01 0.6545836E+01 0.8367427E-02 0.3669714E+00 -0.5251562E+00 -0.1581849E+00
167 13.743613 17.856534 9.032730 0.1408224E+00 0.5574617E+00 0.1047646E+01 0.4711773E+01 0.5705834E-01 0.2023533E+00 -0.2653412E+00 -0.6298789E-01
168 16.391519 16.001548 5.591697 0.2208288E+00 0.8416395E+00 0.2682499E+01 0.6605614E+01 0.9931208E-02 0.3719210E+00 -0.5334321E+00 -0.1615111E+00
169 14.294465 14.640004 8.270203 0.3260672E+00 -0.1736832E+01 0.6209485E+01 -0.6128682E+01 0.1164616E-02 0.1540485E+00 -0.7423050E+00 -0.5882565E+00
170 17.246050 12.419194 8.337809 0.2201600E+00 0.8415579E+00 0.2661971E+01 0.6572944E+01 0.3167087E-02 0.3707394E+00 -0.5310893E+00 -0.1603499E+00
171 11.159235 11.419227 8.855183 0.1498708E+00 0.5897730E+00 0.1208221E+01 0.4940719E+01 0.5793761E-01 0.2197081E+00 -0.2919730E+00 -0.7226488E-01
172 13.512051 11.531980 10.813208 0.2183692E+00 0.8236025E+00 0.2594827E+01 0.6625438E+01 0.1662466E-01 0.3646307E+00 -0.5233608E+00 -0.1587301E+00
173 13.416997 17.962872 10.540573 0.2157566E+00 0.8450450E+00 0.2612122E+01 0.6329075E+01 0.9276578E-02 0.3636889E+00 -0.5161165E+00 -0.1524276E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 10.463164 15.275995 7.935008 0.1021482E-01 0.4498232E-01 0.1248047E-02 0.7366975E+00 -0.1195072E+01 0.8877818E-02 -0.6510056E-02 0.2367761E-02
60 12.237778 16.115422 9.692900 0.4252060E-01 0.1640730E+00 0.3670888E-01 0.2175580E+01 -0.3615679E+01 0.4221857E-01 -0.4341890E-01 -0.1200330E-02
61 10.546504 12.981047 7.230639 0.3316487E-01 0.1309680E+00 0.2377023E-01 0.1801268E+01 -0.4264647E+01 0.3165753E-01 -0.3057304E-01 0.1084481E-02
62 11.559190 12.873473 9.290718 0.1085237E-01 0.4535769E-01 0.1430108E-02 0.8081705E+00 -0.1300386E+01 0.9086978E-02 -0.6834536E-02 0.2252443E-02
63 11.110374 16.010281 8.905432 0.3561399E-01 0.1228574E+00 0.1914258E-01 0.2162286E+01 -0.2517818E+01 0.3154509E-01 -0.3237584E-01 -0.8307509E-03
64 12.941805 14.853998 7.391315 0.3996173E-02 0.1604732E-01 0.1984337E-03 0.4321334E+00 -0.1400809E+01 0.2963494E-02 -0.1915158E-02 0.1048336E-02
66 13.589565 13.436820 8.507257 0.6685769E-02 0.2826198E-01 0.5067765E-03 0.5785348E+00 -0.1217664E+01 0.5391603E-02 -0.3717710E-02 0.1673893E-02
67 13.293126 14.789461 8.831484 0.8613922E-02 0.3338261E-01 0.8833264E-03 0.7471843E+00 -0.1433250E+01 0.6603059E-02 -0.4860465E-02 0.1742594E-02
69 13.830797 15.526323 8.842776 0.8862779E-02 0.3422493E-01 0.9365298E-03 0.7642235E+00 -0.1440627E+01 0.6793968E-02 -0.5031702E-02 0.1762265E-02
71 13.721973 15.904138 7.422207 0.3979691E-02 0.1595482E-01 0.1967923E-03 0.4316549E+00 -0.1403647E+01 0.2946095E-02 -0.1903484E-02 0.1042611E-02
77 14.994081 17.392136 7.366911 0.8654034E-02 0.3884508E-01 0.8712845E-03 0.6471051E+00 -0.1119786E+01 0.7521548E-02 -0.5331827E-02 0.2189721E-02
78 15.220857 17.156677 8.773259 0.8700770E-02 0.3910240E-01 0.8461358E-03 0.6486432E+00 -0.1086187E+01 0.7573880E-02 -0.5372159E-02 0.2201721E-02
79 16.494235 17.451539 8.778718 0.3062209E-01 0.1201338E+00 0.2013694E-01 0.1719251E+01 -0.4455854E+01 0.2862815E-01 -0.2722284E-01 0.1405310E-02
80 15.162548 17.705699 9.441809 0.1093411E-01 0.4574256E-01 0.1456372E-02 0.8114567E+00 -0.1301544E+01 0.9170347E-02 -0.6905055E-02 0.2265292E-02
81 15.575302 17.585061 6.762496 0.1043138E-01 0.4313798E-01 0.1313956E-02 0.7955293E+00 -0.1314567E+01 0.8619561E-02 -0.6454626E-02 0.2164935E-02
83 15.228338 15.639230 8.567238 0.6882670E-02 0.2918452E-01 0.5412696E-03 0.5880155E+00 -0.1221614E+01 0.5579127E-02 -0.3862123E-02 0.1717004E-02
93 13.411757 16.796963 7.391370 0.4863326E-02 0.2011019E-01 0.3486470E-03 0.4783575E+00 -0.1387055E+01 0.3752526E-02 -0.2477504E-02 0.1275022E-02
99 12.124792 13.002314 8.651437 0.8673689E-02 0.3898294E-01 0.8407632E-03 0.6472594E+00 -0.1085667E+01 0.7548493E-02 -0.5351251E-02 0.2197242E-02
101 11.995943 14.894820 7.336799 0.4907949E-02 0.2032548E-01 0.3572191E-03 0.4805507E+00 -0.1405221E+01 0.3794555E-02 -0.2507741E-02 0.1286814E-02
103 11.876759 13.213859 7.237290 0.8736579E-02 0.3924369E-01 0.8905299E-03 0.6507472E+00 -0.1121650E+01 0.7604688E-02 -0.5398451E-02 0.2206236E-02
106 15.913264 14.446513 7.229148 0.2900398E-01 0.1085956E+00 0.1476220E-01 0.1737389E+01 -0.2571079E+01 0.2596062E-01 -0.2477236E-01 0.1188266E-02
110 14.811519 14.281173 6.494638 0.3583422E-01 0.1562381E+00 0.3563796E-01 0.1717867E+01 -0.8648156E+01 0.3722286E-01 -0.3538619E-01 0.1836666E-02
113 15.338698 15.073541 9.016962 0.6954677E-02 0.3050190E-01 0.6020672E-03 0.5724636E+00 -0.1237100E+01 0.5811201E-02 -0.3996927E-02 0.1814274E-02
116 16.669897 15.125762 8.165310 0.9978406E-02 0.4446641E-01 0.1253271E-02 0.7167202E+00 -0.1221455E+01 0.8738984E-02 -0.6361366E-02 0.2377619E-02
124 14.819840 18.735257 7.397328 0.3321145E-01 0.1312587E+00 0.2382320E-01 0.1801489E+01 -0.4207449E+01 0.3172898E-01 -0.3064330E-01 0.1085680E-02
125 14.137059 13.486158 8.970943 0.6847833E-02 0.3002929E-01 0.5885330E-03 0.5666611E+00 -0.1243874E+01 0.5713899E-02 -0.3920477E-02 0.1793423E-02
126 14.958539 13.175201 7.190110 0.2897195E-01 0.1087234E+00 0.1478647E-01 0.1732153E+01 -0.2570116E+01 0.2596747E-01 -0.2475409E-01 0.1213384E-02
130 12.233104 11.696812 8.625000 0.3079829E-01 0.1215131E+00 0.2069512E-01 0.1716068E+01 -0.4652554E+01 0.2894072E-01 -0.2750315E-01 0.1437563E-02
139 12.595589 18.130110 8.023469 0.1021451E-01 0.4496025E-01 0.1247557E-02 0.7370213E+00 -0.1195425E+01 0.8874069E-02 -0.6508076E-02 0.2365993E-02
143 14.491901 12.216862 8.078366 0.9925668E-02 0.4425587E-01 0.1244172E-02 0.7137977E+00 -0.1223453E+01 0.8692218E-02 -0.6320468E-02 0.2371750E-02
151 12.040619 17.262420 8.940403 0.3577255E-01 0.1233383E+00 0.1935078E-01 0.2169860E+01 -0.2535306E+01 0.3170751E-01 -0.3258043E-01 -0.8729270E-03
153 11.875336 12.627730 6.602850 0.1055790E-01 0.4365002E-01 0.1346594E-02 0.8021543E+00 -0.1315465E+01 0.8733923E-02 -0.6555340E-02 0.2178583E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 12.714726 14.187920 7.897193 0.2886188E-02 0.1205156E-01 0.5831522E-04 0.3345370E+00 -0.4586160E+00 0.2176581E-02 -0.1340271E-02 0.8363097E-03
74 14.272551 16.290908 7.951450 0.2904377E-02 0.1211496E-01 0.5906110E-04 0.3362892E+00 -0.4564674E+00 0.2188915E-02 -0.1349091E-02 0.8398245E-03
75 15.288157 17.236118 8.856125 0.8684128E-02 0.3932289E-01 0.7179999E-03 0.6429514E+00 -0.9010448E+00 0.7607261E-02 -0.5383799E-02 0.2223461E-02
89 15.478311 15.366397 8.736676 0.6535422E-02 0.2805571E-01 0.3695715E-03 0.5611099E+00 -0.4249576E+00 0.5331882E-02 -0.3649837E-02 0.1682045E-02
96 11.779931 13.095217 7.125533 0.8689861E-02 0.3933453E-01 0.7004534E-03 0.6434685E+00 -0.8548457E+00 0.7610361E-02 -0.5387089E-02 0.2223272E-02
104 12.064715 12.912464 8.728101 0.8657377E-02 0.3919546E-01 0.7144637E-03 0.6417334E+00 -0.9015808E+00 0.7580619E-02 -0.5362374E-02 0.2218245E-02
109 15.083228 17.520867 7.264706 0.8609924E-02 0.3893512E-01 0.6884029E-03 0.6401334E+00 -0.8576906E+00 0.7527674E-02 -0.5321566E-02 0.2206107E-02
121 13.895430 13.277083 8.667826 0.6407541E-02 0.2745278E-01 0.3574737E-03 0.5548544E+00 -0.4533364E+00 0.5210143E-02 -0.3557090E-02 0.1653053E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 58 1 5 2.233053 2.233315 25
2 56 1 11 1.778250 1.778264 22
3 147 1 12 1.995835 1.996318 23
4 98 1 13 2.245156 2.245370 27
5 150 1 18 1.874115 1.874608 25
6 148 1 54 1.785034 1.785060 22
7 95 2 5 2.303168 2.303634 27
8 129 2 6 1.772229 1.772242 22
9 171 2 7 1.924197 1.924711 23
10 133 2 10 2.361248 2.361834 30
11 157 2 12 1.917093 1.917625 25
12 156 2 14 1.774590 1.774603 23
13 132 3 7 1.976356 1.976849 23
14 166 3 9 1.778623 1.778644 22
15 159 3 10 2.290949 2.291300 27
16 172 3 15 1.779328 1.779339 23
17 161 3 47 1.891690 1.892233 25
18 72 3 53 2.203529 2.203721 25
19 149 4 5 1.947592 1.947778 24
20 158 4 8 1.782698 1.782845 23
21 59 4 21 2.185552 2.185888 28
22 102 4 22 2.096053 2.096378 27
23 97 4 24 1.999771 2.000091 25
24 100 4 53 1.816363 1.816705 23
25 137 10 44 1.909176 1.909374 23
26 108 13 22 3.252518 3.257388 35
27 138 13 44 1.795569 1.795862 22
28 91 16 18 2.024706 2.024896 25
29 94 16 19 1.785186 1.785198 25
30 152 16 20 2.025343 2.025532 24
31 92 16 21 1.861826 1.862000 22
32 120 16 22 2.182694 2.182780 27
33 131 16 23 1.862472 1.862646 22
34 135 17 22 2.090069 2.090400 29
35 107 17 23 2.183657 2.183992 26
36 165 17 24 2.004753 2.005054 23
37 173 17 25 1.783074 1.783227 23
38 167 17 36 1.948689 1.948832 23
39 76 17 39 1.815846 1.816189 23
40 144 20 28 1.873105 1.873586 22
41 134 22 33 3.259574 3.264637 35
42 118 22 55 2.290511 2.330671 31
43 87 26 30 2.278677 2.279027 27
44 90 26 37 1.778288 1.778304 24
45 114 26 38 1.978968 1.979470 25
46 115 26 39 2.208296 2.208498 27
47 88 26 40 1.779572 1.779584 24
48 128 26 45 1.892013 1.892561 24
49 82 27 30 2.379742 2.380288 27
50 119 27 31 1.774815 1.774830 26
51 85 27 32 1.917731 1.918264 25
52 86 27 36 2.293493 2.293959 27
53 84 27 38 1.922263 1.922838 25
54 145 27 41 1.771885 1.771896 23
55 123 28 32 1.995311 1.995809 25
56 105 28 33 2.242883 2.243095 26
57 70 28 35 1.778255 1.778267 26
58 122 28 36 2.240166 2.240426 27
59 140 28 42 1.784779 1.784804 23
60 162 29 30 1.907292 1.907546 25
61 73 29 33 1.796052 1.796348 22
62 168 29 34 1.774400 1.774432 23
63 127 29 48 2.179750 2.180204 25
64 112 29 49 2.251188 2.252026 27
65 111 29 51 1.988132 1.988712 27
66 155 39 55 2.266664 2.315384 29
67 117 43 45 2.004002 2.004302 27
68 170 43 46 1.775295 1.775298 21
69 163 43 47 2.002601 2.002898 24
70 146 43 48 1.857609 1.857895 22
71 154 43 49 2.298242 2.299157 29
72 164 43 50 1.857864 1.858152 22
73 142 44 49 2.255910 2.256790 27
74 160 44 50 2.175155 2.175612 25
75 141 44 51 1.988703 1.989286 25
76 136 44 52 1.774068 1.774099 22
77 169 49 55 0.986274 0.986293 16
78 68 53 55 2.293778 2.348032 29

Timing

Factor
Cpu 43075.73
System 1719.65
Elapsed 45779.91


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