GENERAL INFO

Title: /AsTaW As01Ta06W06O40-1H-iso-239662080
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114761
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta6W6
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: -8
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 0.76
System 0.04
Elapsed 1.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 2.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 2.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.29

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -388.7877 eV
Kinetic Energy 431.7606 eV
Coulomb (Steric+OrbInt) Energy -18.1963 eV
XC Energy -435.4732 eV
Solvation -75.6709 eV
Total Bonding Energy -486.3675 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063144
Orthogonalized Fragments: 0.00044173045500
SCF: 0.00031525930016

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
-8.32078652 7.47831334 -10.55839954 15.38312256

Quadrupole moment

XX YY ZZ XY XZ YZ
14.44810444 -35.05780320 10.38880695 27.63294528 -8.52492276 -42.08104972

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.881057 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.761 42.016 239.965 331.742
Internal Energy (kcal.mol-1): 0.889 0.889 128.432 130.210
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.886 234.847
G (kJ.mol-1 // kcal.mol-1) -46793.9 // -11184

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.107627 -2.587453 2.615029
Ta -0.085382 2.579819 2.634304
Ta -2.565357 -0.135262 -2.608962
Ta -2.575796 0.099549 2.642931
Ta 2.585290 -0.118704 2.629705
Ta 2.589482 0.101596 -2.578727
W -0.100150 -2.570339 -2.567265
W 0.138555 2.555285 -2.592308
W 2.587666 -2.577630 0.125797
W 2.578550 2.556513 -0.077837
W -2.512701 2.520111 0.127962
W -2.582409 -2.548426 -0.080558
O 0.968580 -0.950363 1.005538
O -0.984898 -0.973291 -0.988701
O 0.983427 0.986411 -0.992179
O -1.012568 1.005371 0.957492
O -3.076155 -1.182674 1.130182
O 3.035294 -1.211479 -1.165379
O -3.023266 1.223324 -1.145220
O 3.076525 1.203913 1.133948
O 1.132142 -1.200696 -3.068251
O 1.237217 1.231657 3.129402
O -1.134842 1.211855 -3.052834
O -1.233946 -1.225082 3.126954
O -1.129576 2.988846 -1.127649
O -1.200268 -3.039466 1.117062
O 1.177357 3.041484 1.112477
O 1.142102 -3.009760 -1.162573
O 3.473993 -1.572296 1.467183
O -3.453088 -1.553093 -1.522142
O 3.444748 1.577521 -1.523526
O -3.454977 1.581858 1.453017
O 1.566789 -1.572315 3.499067
O 1.498532 1.577712 -3.492089
O -1.562733 1.574698 3.489839
O -1.492099 -1.573301 -3.487640
O -1.522379 -3.413666 -1.532721
O -1.570216 3.466715 1.448423
O 1.546017 -3.466122 1.454185
O 1.509515 3.428752 -1.532623
O -0.199181 -3.909075 3.786773
O 0.228810 -3.831817 -3.736650
O -0.229139 3.830283 -3.734119
O 0.206300 3.907804 3.799555
O 3.770030 -3.813581 -0.253904
O 3.765119 3.815614 0.209394
O -3.792981 3.886362 -0.280787
O -3.783053 -3.794849 0.203452
O -3.817662 0.213894 -3.837083
O -3.899565 -0.178554 3.816394
O 3.903419 0.175681 3.807171
O 3.833689 -0.212969 -3.826371
As -0.000664 0.007605 -0.004224
H -4.241629 3.786031 -1.144611

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 80
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.107627 -2.587453 2.615029 0.3882646E+07
2 -0.085382 2.579819 2.634304 0.3882646E+07
3 -2.565357 -0.135262 -2.608962 0.3882646E+07
4 -2.575796 0.099549 2.642931 0.3882646E+07
5 2.585290 -0.118704 2.629705 0.3882646E+07
6 2.589482 0.101596 -2.578727 0.3882646E+07
7 -0.100150 -2.570339 -2.567265 0.4361414E+07
8 0.138555 2.555285 -2.592308 0.4361415E+07
9 2.587666 -2.577630 0.125797 0.4361415E+07
10 2.578550 2.556513 -0.077837 0.4361415E+07
11 -2.512701 2.520111 0.127962 0.4361413E+07
12 -2.582409 -2.548426 -0.080558 0.4361415E+07
13 0.968580 -0.950363 1.005538 0.3190315E+03
14 -0.984898 -0.973291 -0.988701 0.3190237E+03
15 0.983427 0.986411 -0.992179 0.3190209E+03
16 -1.012568 1.005371 0.957492 0.3189951E+03
17 -3.076155 -1.182674 1.130182 0.3188575E+03
18 3.035294 -1.211479 -1.165379 0.3188398E+03
19 -3.023266 1.223324 -1.145220 0.3189255E+03
20 3.076525 1.203913 1.133948 0.3188652E+03
21 1.132142 -1.200696 -3.068251 0.3188522E+03
22 1.237217 1.231657 3.129402 0.3188103E+03
23 -1.134842 1.211855 -3.052834 0.3188512E+03
24 -1.233946 -1.225082 3.126954 0.3188119E+03
25 -1.129576 2.988846 -1.127649 0.3188970E+03
26 -1.200268 -3.039466 1.117062 0.3188612E+03
27 1.177357 3.041484 1.112477 0.3188552E+03
28 1.142102 -3.009760 -1.162573 0.3188574E+03
29 3.473993 -1.572296 1.467183 0.3189132E+03
30 -3.453088 -1.553093 -1.522142 0.3188986E+03
31 3.444748 1.577521 -1.523526 0.3188984E+03
32 -3.454977 1.581858 1.453017 0.3189636E+03
33 1.566789 -1.572315 3.499067 0.3188566E+03
34 1.498532 1.577712 -3.492089 0.3189193E+03
35 -1.562733 1.574698 3.489839 0.3188528E+03
36 -1.492099 -1.573301 -3.487640 0.3188989E+03
37 -1.522379 -3.413666 -1.532721 0.3189231E+03
38 -1.570216 3.466715 1.448423 0.3189756E+03
39 1.546017 -3.466122 1.454185 0.3189105E+03
40 1.509515 3.428752 -1.532623 0.3189286E+03
41 -0.199181 -3.909075 3.786773 0.3191108E+03
42 0.228810 -3.831817 -3.736650 0.3192472E+03
43 -0.229139 3.830283 -3.734119 0.3192542E+03
44 0.206300 3.907804 3.799555 0.3191200E+03
45 3.770030 -3.813581 -0.253904 0.3192411E+03
46 3.765119 3.815614 0.209394 0.3192353E+03
47 -3.792981 3.886362 -0.280787 0.3186968E+03
48 -3.783053 -3.794849 0.203452 0.3192349E+03
49 -3.817662 0.213894 -3.837083 0.3191356E+03
50 -3.899565 -0.178554 3.816394 0.3191199E+03
51 3.903419 0.175681 3.807171 0.3191146E+03
52 3.833689 -0.212969 -3.826371 0.3191253E+03
53 -0.000664 0.007605 -0.004224 0.4276084E+05
54 -4.241629 3.786031 -1.144611 0.4608179E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.190134 -1.092650 -1.389449 0.2669304E-01 0.1034277E+00 0.1460996E-01 0.1588448E+01 -0.3916137E+01 0.2408335E-01 -0.2230978E-01 0.1773579E-02
56 0.020712 -0.016094 3.017157 0.4175520E-02 0.1562723E-01 0.2887556E-03 0.4774363E+00 -0.4102993E+01 0.2915414E-02 -0.1924020E-02 0.9913939E-03
57 -1.684208 0.525794 -0.588605 0.8512517E-02 0.3337214E-01 0.8843998E-03 0.7328117E+00 -0.1439791E+01 0.6581003E-02 -0.4818970E-02 0.1762033E-02
61 -1.707313 -0.519087 0.540625 0.8143386E-02 0.3096450E-01 0.7708081E-03 0.7335404E+00 -0.1454242E+01 0.6107155E-02 -0.4473185E-02 0.1633971E-02
65 -2.007567 -1.991393 -2.026705 0.1203877E-01 0.5426075E-01 0.1547237E-02 0.8030894E+00 -0.1048567E+01 0.1085914E-01 -0.8153083E-02 0.2706053E-02
68 -1.147243 1.370684 2.194064 0.2438687E-01 0.9058368E-01 0.1216424E-01 0.1560115E+01 -0.9011606E+01 0.2098565E-01 -0.1932539E-01 0.1660267E-02
72 -2.976357 -0.124220 -0.163421 0.5076337E-02 0.2034319E-01 0.4736989E-03 0.5078999E+00 -0.3084352E+01 0.3821045E-02 -0.2556291E-02 0.1264753E-02
78 -0.145390 -0.133411 -2.976905 0.5232130E-02 0.2060669E-01 0.4995574E-03 0.5273139E+00 -0.3707699E+01 0.3887206E-02 -0.2622740E-02 0.1264466E-02
80 -1.801356 -1.779164 1.791108 0.1132442E-01 0.5327697E-01 0.1891549E-02 0.7386418E+00 -0.1256279E+01 0.1051919E-01 -0.7719130E-02 0.2800056E-02
83 -0.605067 -0.533766 1.719732 0.7241576E-02 0.2647863E-01 0.5542001E-03 0.7054067E+00 -0.1434725E+01 0.5191363E-02 -0.3763069E-02 0.1428294E-02
86 -0.536056 -1.670045 0.556060 0.8300049E-02 0.3164918E-01 0.8206709E-03 0.7408298E+00 -0.1476821E+01 0.6251807E-02 -0.4591320E-02 0.1660488E-02
88 -1.323950 -2.169230 -1.149638 0.2796392E-01 0.1137027E+00 0.1870989E-01 0.1561369E+01 -0.7075873E+01 0.2634762E-01 -0.2426956E-01 0.2078065E-02
91 -2.202977 0.986112 1.498137 0.2536808E-01 0.9943252E-01 0.1003198E-01 0.1517856E+01 -0.1811577E+01 0.2286060E-01 -0.2086307E-01 0.1997532E-02
95 -1.749802 1.760740 -1.778278 0.1215018E-01 0.5945684E-01 0.2361646E-02 0.7442452E+00 -0.1257204E+01 0.1175324E-01 -0.8642276E-02 0.3110967E-02
96 0.532676 0.619310 1.720226 0.7238873E-02 0.2645204E-01 0.5521311E-03 0.7056763E+00 -0.1432624E+01 0.5186448E-02 -0.3759885E-02 0.1426563E-02
100 -0.200625 2.957184 0.224498 0.5859055E-02 0.2406077E-01 0.5972803E-03 0.5453596E+00 -0.2030578E+01 0.4556869E-02 -0.3098545E-02 0.1458324E-02
102 -0.548694 0.540731 -1.693609 0.8353810E-02 0.3189549E-01 0.8168975E-03 0.7430618E+00 -0.1453033E+01 0.6303427E-02 -0.4632984E-02 0.1670444E-02
103 1.696552 0.551879 0.551681 0.8088553E-02 0.3078215E-01 0.7632089E-03 0.7296236E+00 -0.1456452E+01 0.6066167E-02 -0.4436795E-02 0.1629372E-02
104 1.759786 -1.767440 -1.788043 0.1200042E-01 0.5842851E-01 0.2268874E-02 0.7418497E+00 -0.1249146E+01 0.1154413E-01 -0.8481140E-02 0.3062994E-02
108 -0.129286 -2.953149 -0.127203 0.5481639E-02 0.2210582E-01 0.6157340E-03 0.5312398E+00 -0.1151790E+02 0.4173616E-02 -0.2820776E-02 0.1352840E-02
109 0.552038 -1.657228 -0.522663 0.8484081E-02 0.3262652E-01 0.8789197E-03 0.7453903E+00 -0.1485946E+01 0.6451066E-02 -0.4745501E-02 0.1705565E-02
115 -0.506938 1.657393 -0.551408 0.9292865E-02 0.3699288E-01 0.1096288E-02 0.7651461E+00 -0.1450442E+01 0.7344854E-02 -0.5441487E-02 0.1903367E-02
116 0.548839 -0.531915 -1.698854 0.8213622E-02 0.3126453E-01 0.7813977E-03 0.7369746E+00 -0.1447604E+01 0.6170803E-02 -0.4525474E-02 0.1645329E-02
118 -0.984093 2.205359 1.494263 0.2482373E-01 0.9708547E-01 0.9478500E-02 0.1499353E+01 -0.1793353E+01 0.2224614E-01 -0.2022090E-01 0.2025232E-02
120 1.798678 1.786441 1.791505 0.1130735E-01 0.5319984E-01 0.1886170E-02 0.7378544E+00 -0.1256626E+01 0.1050221E-01 -0.7704464E-02 0.2797747E-02
122 0.174247 -2.971905 0.182552 0.5370268E-02 0.2168048E-01 0.4969514E-03 0.5234448E+00 -0.2152007E+01 0.4086269E-02 -0.2752418E-02 0.1333851E-02
125 -1.359767 -1.112809 -2.211785 0.2588726E-01 0.9926012E-01 0.1325146E-01 0.1572710E+01 -0.3595386E+01 0.2304783E-01 -0.2128062E-01 0.1767203E-02
132 1.677048 -0.551023 -0.548583 0.8160322E-02 0.3082478E-01 0.7763651E-03 0.7394212E+00 -0.1473143E+01 0.6087152E-02 -0.4468107E-02 0.1619045E-02
133 0.515176 1.684130 0.540653 0.8500495E-02 0.3237800E-01 0.8617435E-03 0.7535351E+00 -0.1480649E+01 0.6412916E-02 -0.4731331E-02 0.1681585E-02
135 1.348488 2.181592 -1.124055 0.2809232E-01 0.1129469E+00 0.1796663E-01 0.1583865E+01 -0.5052596E+01 0.2627835E-01 -0.2431997E-01 0.1958380E-02
143 0.220730 2.959763 -0.216207 0.5880106E-02 0.2456700E-01 0.6337081E-03 0.5373241E+00 -0.2125093E+01 0.4644518E-02 -0.3147287E-02 0.1497232E-02
146 0.154941 0.151541 -2.974793 0.5225013E-02 0.2063338E-01 0.4934381E-03 0.5254384E+00 -0.3331398E+01 0.3890628E-02 -0.2622912E-02 0.1267716E-02
148 1.045842 -2.180859 1.417857 0.2463838E-01 0.9388945E-01 0.1111517E-01 0.1531146E+01 -0.2780299E+01 0.2163818E-01 -0.1980399E-01 0.1834184E-02
153 2.015294 -2.018327 2.014783 0.1148474E-01 0.4907116E-01 0.1301553E-02 0.8209598E+00 -0.1071669E+01 0.9857087E-02 -0.7446384E-02 0.2410703E-02
155 2.978476 -0.145606 0.138209 0.4948209E-02 0.1962380E-01 0.4351131E-03 0.5045569E+00 -0.2854143E+01 0.3683188E-02 -0.2460427E-02 0.1222761E-02
158 1.133551 -1.346357 2.218678 0.2491250E-01 0.9375834E-01 0.1283000E-01 0.1561824E+01 -0.7515296E+01 0.2172781E-01 -0.2001603E-01 0.1711776E-02
160 2.188351 1.077803 -1.412687 0.2654962E-01 0.1025493E+00 0.1386571E-01 0.1587733E+01 -0.3257566E+01 0.2387576E-01 -0.2211419E-01 0.1761570E-02
161 1.415152 1.068961 -2.215128 0.2533900E-01 0.9627445E-01 0.1143870E-01 0.1564653E+01 -0.2579434E+01 0.2232224E-01 -0.2057588E-01 0.1746367E-02
166 2.197015 -1.054628 1.420000 0.2458879E-01 0.9362564E-01 0.1104275E-01 0.1530313E+01 -0.2769662E+01 0.2157413E-01 -0.1974185E-01 0.1832281E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -4.138638 3.805545 -0.950384 0.3348230E+00 -0.1752985E+01 0.6335662E+01 -0.6346394E+01 0.2102649E-02 0.1713831E+00 -0.7810125E+00 -0.6096294E+00
59 -1.755366 0.538345 1.763373 0.3822274E-01 0.1622746E+00 0.6136294E-01 0.1841758E+01 0.2584502E-01 0.3949870E-01 -0.3842875E-01 0.1069947E-02
60 -3.230737 -3.221525 0.071929 0.2336182E+00 0.8538478E+00 0.2923063E+01 0.7151717E+01 0.2358848E-02 0.3967446E+00 -0.5800272E+00 -0.1832826E+00
62 -3.023302 -0.885395 -2.024055 0.1240848E+00 0.5058663E+00 0.8370006E+00 0.4205091E+01 0.2287426E-01 0.1729449E+00 -0.2194233E+00 -0.4647837E-01
63 -3.027942 -2.009625 -0.847845 0.1390423E+00 0.5445004E+00 0.1004207E+01 0.4722732E+01 0.1984286E-01 0.1978971E+00 -0.2596691E+00 -0.6177202E-01
64 -3.196281 3.231212 -0.111229 0.1535947E+00 0.5795968E+00 0.1237562E+01 0.5237384E+01 0.1139579E+00 0.2230816E+00 -0.3012640E+00 -0.7818239E-01
66 -2.768930 1.820970 -0.551896 0.1611263E+00 0.6866840E+00 0.1490377E+01 0.4787771E+01 0.3432005E-01 0.2514342E+00 -0.3311975E+00 -0.7976325E-01
67 -2.999919 2.005778 0.837863 0.1701831E+00 0.6594172E+00 0.1544046E+01 0.5461520E+01 0.2382764E-01 0.2599620E+00 -0.3550698E+00 -0.9510773E-01
69 -3.030749 0.879475 2.011922 0.9530225E-01 0.4000077E+00 0.4860913E+00 0.3425443E+01 0.9259534E-02 0.1237598E+00 -0.1475176E+00 -0.2375783E-01
71 -2.829174 -0.579101 1.841323 0.1058189E+00 0.4586619E+00 0.6315542E+00 0.3556799E+01 0.2015272E-01 0.1444173E+00 -0.1741692E+00 -0.2975186E-01
73 -3.238519 0.051473 -3.269034 0.2134349E+00 0.8046810E+00 0.2466562E+01 0.6527772E+01 0.2927561E-02 0.3529791E+00 -0.5047879E+00 -0.1518088E+00
74 -2.797327 0.582823 -1.835319 0.1054883E+00 0.4523839E+00 0.6261656E+00 0.3587403E+01 0.8258767E-02 0.1430175E+00 -0.1729389E+00 -0.2992148E-01
75 -3.287383 -0.049203 3.273890 0.2123902E+00 0.7918578E+00 0.2419232E+01 0.6579456E+01 0.2588596E-02 0.3490594E+00 -0.5001543E+00 -0.1510949E+00
76 -2.010648 -2.989144 -0.850046 0.1259501E+00 0.4914315E+00 0.8083321E+00 0.4437598E+01 0.2577215E-01 0.1727709E+00 -0.2226839E+00 -0.4991302E-01
81 -1.859209 -0.604814 2.890153 0.1372864E+00 0.5788201E+00 0.1077937E+01 0.4349592E+01 0.1683708E-01 0.2013713E+00 -0.2580376E+00 -0.5666630E-01
82 -1.988263 -0.896264 -3.061769 0.1227305E+00 0.5014023E+00 0.8197281E+00 0.4165632E+01 0.2262157E-01 0.1705945E+00 -0.2158383E+00 -0.4524388E-01
84 -1.734836 -0.538055 -1.758447 0.4365032E-01 0.1880932E+00 0.8515026E-01 0.1982528E+01 0.1625583E-01 0.4688635E-01 -0.4674942E-01 0.1369337E-03
85 -1.805432 0.578667 -2.832139 0.1144634E+00 0.4963315E+00 0.7501047E+00 0.3746441E+01 0.1449768E-01 0.1602001E+00 -0.1963173E+00 -0.3611723E-01
89 -2.030645 0.882169 3.079728 0.1290918E+00 0.5212628E+00 0.9006044E+00 0.4359010E+01 0.8473523E-02 0.1815517E+00 -0.2327877E+00 -0.5123599E-01
92 -1.728311 1.731214 0.529734 0.5977250E-01 0.2406301E+00 0.1515308E+00 0.2616770E+01 0.9801675E-02 0.6634142E-01 -0.7252532E-01 -0.6183896E-02
93 -1.840252 -2.797238 0.558258 0.1589701E+00 0.6569699E+00 0.1415336E+01 0.4893204E+01 0.1091349E-01 0.2434403E+00 -0.3226381E+00 -0.7919782E-01
94 -1.749463 -1.726032 -0.526155 0.4385412E-01 0.1767004E+00 0.7413118E-01 0.2126798E+01 0.1565052E-01 0.4510866E-01 -0.4604221E-01 -0.9335516E-03
98 -1.995980 3.009666 0.834581 0.1691190E+00 0.6750985E+00 0.1557326E+01 0.5279182E+01 0.1527243E-01 0.2610151E+00 -0.3532555E+00 -0.9224044E-01
99 -1.770804 2.750982 -0.541866 0.1458957E+00 0.6129743E+00 0.1186423E+01 0.4545430E+01 0.2413196E-01 0.2182554E+00 -0.2832671E+00 -0.6501178E-01
105 -0.474513 -0.464876 -0.478699 0.1840916E+00 0.4963259E+00 0.1311207E+01 0.8271220E+01 0.4587359E-02 0.2537718E+00 -0.3834622E+00 -0.1296904E+00
107 -0.856379 -3.000768 -2.006429 0.1406951E+00 0.5540474E+00 0.1036283E+01 0.4733667E+01 0.4468217E-01 0.2016194E+00 -0.2647270E+00 -0.6310755E-01
110 -0.097196 -2.954489 -0.094467 0.5481956E-02 0.2192014E-01 0.6353974E-03 0.5357914E+00 0.1106987E+02 0.4142716E-02 -0.2805397E-02 0.1337319E-02
111 -0.584170 -2.815594 1.820694 0.1073940E+00 0.4649989E+00 0.6532205E+00 0.3595792E+01 0.2203216E-01 0.1471681E+00 -0.1780865E+00 -0.3091840E-01
112 -0.840789 -2.029262 -3.040724 0.1433329E+00 0.5576492E+00 0.1067804E+01 0.4850967E+01 0.2186148E-01 0.2056556E+00 -0.2718989E+00 -0.6624331E-01
113 0.867123 3.002767 -2.016545 0.1443236E+00 0.5686889E+00 0.1096424E+01 0.4811725E+01 0.4723465E-01 0.2087971E+00 -0.2754219E+00 -0.6662485E-01
114 0.549525 1.735716 -1.755620 0.4655463E-01 0.1889289E+00 0.8626297E-01 0.2197453E+01 0.1529845E-01 0.4878659E-01 -0.5034094E-01 -0.1554357E-02
117 -0.869288 2.038762 3.075611 0.1286371E+00 0.5203309E+00 0.8945388E+00 0.4341210E+01 0.8248753E-02 0.1808412E+00 -0.2315997E+00 -0.5075849E-01
119 -0.534161 2.768880 -1.813382 0.1258897E+00 0.5184641E+00 0.8542645E+00 0.4202856E+01 0.1944809E-01 0.1772036E+00 -0.2247912E+00 -0.4758758E-01
121 -0.533053 -1.736512 -1.743230 0.4459461E-01 0.1798580E+00 0.7721613E-01 0.2148593E+01 0.1401901E-01 0.4607806E-01 -0.4719162E-01 -0.1113566E-02
123 -0.604140 -1.861694 2.877328 0.1260106E+00 0.5361542E+00 0.9054779E+00 0.4070695E+01 0.1990715E-01 0.1802974E+00 -0.2265562E+00 -0.4625881E-01
126 -0.866490 3.041040 2.007009 0.9450596E-01 0.3971008E+00 0.4779672E+00 0.3402601E+01 0.7989183E-02 0.1224825E+00 -0.1456897E+00 -0.2320725E-01
128 -0.489012 0.489474 0.455035 0.1787701E+00 0.4711416E+00 0.1204813E+01 0.8297615E+01 0.1487974E-01 0.2414132E+00 -0.3650411E+00 -0.1236278E+00
130 -0.056427 -3.297771 3.244827 0.2112401E+00 0.7900192E+00 0.2396894E+01 0.6535360E+01 0.1975857E-02 0.3467974E+00 -0.4960900E+00 -0.1492926E+00
131 0.076674 -3.251602 -3.198816 0.2350961E+00 0.8603896E+00 0.2967379E+01 0.7172333E+01 0.1273033E-02 0.4005233E+00 -0.5859492E+00 -0.1854259E+00
134 -0.540363 1.834898 -2.823393 0.1534559E+00 0.6328689E+00 0.1310201E+01 0.4789300E+01 0.1115434E-01 0.2317698E+00 -0.3053223E+00 -0.7355255E-01
136 -0.535700 1.753956 1.760066 0.3752981E-01 0.1585625E+00 0.5841128E-01 0.1828269E+01 0.3335915E-01 0.3850603E-01 -0.3737144E-01 0.1134590E-02
137 1.866902 0.598217 2.885237 0.1283030E+00 0.5444486E+00 0.9386098E+00 0.4130961E+01 0.1734903E-01 0.1844538E+00 -0.2327954E+00 -0.4834162E-01
139 0.522479 -1.728709 1.771938 0.3967865E-01 0.1697563E+00 0.6764264E-01 0.1873767E+01 0.1830686E-01 0.4154619E-01 -0.4065332E-01 0.8928698E-03
140 0.556240 -1.835591 -2.820548 0.1528909E+00 0.6274647E+00 0.1292970E+01 0.4800945E+01 0.1017220E-01 0.2300951E+00 -0.3033240E+00 -0.7322893E-01
141 0.582953 2.813155 1.826793 0.1099020E+00 0.4751533E+00 0.6835880E+00 0.3656976E+01 0.2232396E-01 0.1515932E+00 -0.1843981E+00 -0.3280490E-01
142 -0.059216 3.243837 -3.208755 0.2354128E+00 0.8661583E+00 0.2988362E+01 0.7140567E+01 0.2781368E-02 0.4020623E+00 -0.5875850E+00 -0.1855227E+00
144 0.018167 2.957070 -0.005188 0.5976955E-02 0.2373972E-01 0.8182300E-03 0.5713964E+00 0.1598094E+01 0.4521820E-02 -0.3108709E-02 0.1413110E-02
145 0.070697 3.293730 3.260839 0.2124499E+00 0.7914117E+00 0.2419204E+01 0.6586251E+01 0.2806383E-02 0.3490868E+00 -0.5003206E+00 -0.1512339E+00
147 0.466767 -0.454078 0.483051 0.1869578E+00 0.5056660E+00 0.1355384E+01 0.8330195E+01 0.1779396E-02 0.2597900E+00 -0.3931636E+00 -0.1333735E+00
149 0.472375 0.479700 -0.480429 0.1837692E+00 0.4949250E+00 0.1305145E+01 0.8270431E+01 0.5815408E-02 0.2530393E+00 -0.3823474E+00 -0.1293081E+00
150 -0.006049 -0.000735 -2.977640 0.5247795E-02 0.2035694E-01 0.5628285E-03 0.5364494E+00 0.4471779E+01 0.3847843E-02 -0.2606451E-02 0.1241392E-02
151 0.562755 -2.787676 -1.816277 0.1453687E+00 0.6089282E+00 0.1181091E+01 0.4548119E+01 0.1527353E-01 0.2168830E+00 -0.2815338E+00 -0.6465089E-01
152 0.866393 -3.038751 1.993907 0.1082199E+00 0.4479144E+00 0.6334512E+00 0.3780914E+01 0.4379423E-02 0.1452160E+00 -0.1784534E+00 -0.3323738E-01
154 0.881037 -2.040847 3.071799 0.1273137E+00 0.5147644E+00 0.8757055E+00 0.4313167E+01 0.7535692E-02 0.1783051E+00 -0.2279191E+00 -0.4961400E-01
156 0.864611 2.023596 -3.057525 0.1596529E+00 0.6170052E+00 0.1346566E+01 0.5247497E+01 0.3273297E-01 0.2377397E+00 -0.3212282E+00 -0.8348843E-01
157 1.743061 -1.730074 0.555741 0.4017997E-01 0.1601033E+00 0.5906370E-01 0.2028752E+01 0.1802847E-01 0.4021762E-01 -0.4040942E-01 -0.1918037E-03
159 1.736716 -0.517998 1.777972 0.4095306E-01 0.1757495E+00 0.7323604E-01 0.1907786E+01 0.1897570E-01 0.4326211E-01 -0.4258684E-01 0.6752734E-03
162 1.745884 0.529313 -1.746536 0.4252283E-01 0.1826392E+00 0.7983243E-01 0.1954592E+01 0.1538807E-01 0.4531425E-01 -0.4496869E-01 0.3455566E-03
163 1.818174 -2.790627 -0.557815 0.1256165E+00 0.5221718E+00 0.8550856E+00 0.4157935E+01 0.1223840E-01 0.1774935E+00 -0.2244440E+00 -0.4695053E-01
164 2.020685 -3.036112 0.833603 0.1567774E+00 0.6158405E+00 0.1310729E+01 0.5100556E+01 0.3140081E-01 0.2335205E+00 -0.3130808E+00 -0.7956033E-01
165 1.746507 1.736927 -0.526632 0.4414566E-01 0.1779111E+00 0.7532449E-01 0.2135781E+01 0.1816035E-01 0.4548432E-01 -0.4649086E-01 -0.1006541E-02
167 2.036817 -0.889707 3.078860 0.1302912E+00 0.5252089E+00 0.9180609E+00 0.4393457E+01 0.1014957E-01 0.1836799E+00 -0.2360576E+00 -0.5237770E-01
168 2.002497 3.000598 -0.848168 0.1229401E+00 0.4796969E+00 0.7667068E+00 0.4366522E+01 0.2300879E-01 0.1672248E+00 -0.2145253E+00 -0.4730055E-01
169 1.815155 -0.588588 -2.826283 0.1144236E+00 0.4945880E+00 0.7465051E+00 0.3757472E+01 0.1561095E-01 0.1598647E+00 -0.1960824E+00 -0.3621770E-01
170 2.833998 0.580642 1.837627 0.1028079E+00 0.4464451E+00 0.5954079E+00 0.3482483E+01 0.1961935E-01 0.1391882E+00 -0.1667652E+00 -0.2757697E-01
171 2.004808 0.880106 -3.048240 0.1071395E+00 0.4441871E+00 0.6188720E+00 0.3749412E+01 0.9999161E-02 0.1434245E+00 -0.1758023E+00 -0.3237775E-01
172 2.813838 -0.595738 -1.826125 0.1250626E+00 0.5386346E+00 0.9036362E+00 0.4001269E+01 0.1241367E-01 0.1795734E+00 -0.2244881E+00 -0.4491471E-01
173 3.029445 0.882530 -2.011740 0.1206247E+00 0.4922588E+00 0.7881817E+00 0.4122366E+01 0.2035810E-01 0.1665961E+00 -0.2101275E+00 -0.4353138E-01
174 2.811605 -1.846858 -0.561515 0.1437904E+00 0.5973547E+00 0.1146213E+01 0.4552647E+01 0.1384968E-01 0.2128735E+00 -0.2764083E+00 -0.6353483E-01
175 3.045841 -2.030695 0.841930 0.1615475E+00 0.6252227E+00 0.1384263E+01 0.5281358E+01 0.3182210E-01 0.2417882E+00 -0.3272707E+00 -0.8548249E-01
176 3.041192 -0.884598 2.007895 0.1037284E+00 0.4312002E+00 0.5788208E+00 0.3659573E+01 0.6365616E-02 0.1376171E+00 -0.1674341E+00 -0.2981701E-01
177 3.219247 3.236493 0.076362 0.2336189E+00 0.8541968E+00 0.2923728E+01 0.7148835E+01 0.2183555E-02 0.3968042E+00 -0.5800591E+00 -0.1832550E+00
178 3.258314 -0.066597 -3.249310 0.2127542E+00 0.7988139E+00 0.2440505E+01 0.6540804E+01 0.2240115E-02 0.3508392E+00 -0.5019749E+00 -0.1511357E+00
179 3.293745 0.038650 3.262632 0.2117250E+00 0.7930336E+00 0.2411596E+01 0.6535443E+01 0.2214141E-02 0.3481233E+00 -0.4979883E+00 -0.1498649E+00
180 3.226292 -3.245238 -0.078573 0.2347146E+00 0.8534188E+00 0.2941628E+01 0.7211372E+01 0.2232111E-02 0.3986665E+00 -0.5839783E+00 -0.1853118E+00
181 -2.832484 -1.815345 0.565834 0.1602797E+00 0.6546701E+00 0.1426870E+01 0.4977997E+01 0.1210982E-01 0.2449011E+00 -0.3261347E+00 -0.8123357E-01
182 0.617434 1.860064 2.887602 0.1351823E+00 0.5707654E+00 0.1044627E+01 0.4298880E+01 0.1850658E-01 0.1973631E+00 -0.2520348E+00 -0.5467171E-01
183 1.826804 2.802079 0.556629 0.1558510E+00 0.6433401E+00 0.1354103E+01 0.4834543E+01 0.9938074E-02 0.2368173E+00 -0.3127996E+00 -0.7598229E-01
184 2.831062 1.829825 0.569407 0.1634402E+00 0.6681764E+00 0.1489844E+01 0.5038718E+01 0.1252148E-01 0.2516441E+00 -0.3362440E+00 -0.8459997E-01
185 3.022116 2.025955 -0.847643 0.1416652E+00 0.5532957E+00 0.1043761E+01 0.4794700E+01 0.2192905E-01 0.2027529E+00 -0.2671819E+00 -0.6442897E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
70 -2.365753 -0.008345 -0.027497 0.4373736E-02 0.1786426E-01 0.1486615E-03 0.4512137E+00 -0.2636968E+00 0.3313236E-02 -0.2160405E-02 0.1152830E-02
77 -1.970436 -1.952662 -1.989193 0.1203527E-01 0.5404028E-01 0.1387576E-02 0.8059762E+00 -0.9430756E+00 0.1082151E-01 -0.8132955E-02 0.2688558E-02
79 -1.126623 -1.088428 1.173110 0.4720566E-02 0.1741112E-01 0.1110113E-03 0.5257465E+00 -0.1064506E-01 0.3283264E-02 -0.2213747E-02 0.1069517E-02
87 -1.120286 1.082159 -1.161394 0.5141869E-02 0.2001797E-01 0.1448333E-03 0.5273046E+00 -0.1311283E+00 0.3776143E-02 -0.2547794E-02 0.1228349E-02
90 -0.035033 0.040534 2.432033 0.3695957E-02 0.1408128E-01 0.9171769E-04 0.4323638E+00 -0.1449691E+00 0.2600556E-02 -0.1680792E-02 0.9197633E-03
97 1.123604 -1.100598 -1.132201 0.4973833E-02 0.1891649E-01 0.1310940E-03 0.5279481E+00 -0.1104917E+00 0.3568871E-02 -0.2408618E-02 0.1160253E-02
101 0.022689 2.294919 0.004820 0.4864647E-02 0.2017160E-01 0.1812323E-03 0.4771173E+00 -0.3328470E+00 0.3762942E-02 -0.2482984E-02 0.1279957E-02
106 0.015718 -2.304163 0.028886 0.4494973E-02 0.1828460E-01 0.1507342E-03 0.4613948E+00 -0.3748495E+00 0.3398952E-02 -0.2226752E-02 0.1172200E-02
124 0.001513 0.001808 -2.350461 0.4443149E-02 0.1774617E-01 0.1435107E-03 0.4662941E+00 -0.2688417E+00 0.3302484E-02 -0.2168425E-02 0.1134059E-02
127 1.962348 -1.964291 1.966457 0.1147636E-01 0.4873017E-01 0.1114273E-02 0.8256993E+00 -0.9104534E+00 0.9798214E-02 -0.7413886E-02 0.2384328E-02
129 2.356072 -0.010387 0.008053 0.4252158E-02 0.1702102E-01 0.1343971E-03 0.4518316E+00 -0.3015706E+00 0.3157280E-02 -0.2059305E-02 0.1097975E-02
138 1.118400 1.106130 1.177224 0.4758821E-02 0.1755034E-01 0.1132888E-03 0.5286399E+00 -0.1445262E+00 0.3311631E-02 -0.2235679E-02 0.1075953E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 139 1 13 2.451890 2.453939 31
2 123 1 24 1.979379 1.979544 27
3 111 1 26 2.039316 2.039527 28
4 154 1 33 1.985241 1.985556 29
5 152 1 39 2.046604 2.046909 26
6 130 1 41 1.792707 1.792712 24
7 121 2 14 2.413546 2.415110 30
8 140 2 21 1.909306 1.909642 27
9 151 2 28 1.925991 1.926450 27
10 112 2 36 1.943887 1.944402 28
11 107 2 37 1.950441 1.951044 27
12 131 2 42 1.751286 1.751297 23
13 114 3 15 2.394909 2.396753 30
14 134 3 23 1.907466 1.907822 27
15 119 3 25 1.985285 1.985696 26
16 156 3 34 1.901261 1.901698 26
17 113 3 40 1.940466 1.941080 27
18 142 3 43 1.750586 1.750595 23
19 136 4 16 2.479971 2.481763 32
20 182 4 22 1.952417 1.952599 24
21 141 4 27 2.030666 2.030878 27
22 117 4 35 1.981104 1.981428 27
23 126 4 38 2.097053 2.097269 29
24 145 4 44 1.790652 1.790658 26
25 157 5 13 2.458329 2.459913 31
26 174 5 18 1.932324 1.932689 24
27 163 5 28 1.984008 1.984406 28
28 175 5 29 1.896204 1.896639 25
29 164 5 39 1.907633 1.908143 27
30 180 5 45 1.752065 1.752073 21
31 165 6 15 2.417780 2.419257 30
32 184 6 20 1.883063 1.883343 25
33 183 6 27 1.901417 1.901727 25
34 185 6 31 1.949036 1.949576 24
35 168 6 40 2.005003 2.005569 27
36 177 6 46 1.753790 1.753801 25
37 92 7 16 2.287565 2.289171 28
38 66 7 19 1.887677 1.888193 26
39 99 7 25 1.925957 1.926553 26
40 67 7 32 1.877225 1.877820 24
41 98 7 38 1.878285 1.878907 25
42 64 7 47 1.916464 1.917490 25
43 94 8 14 2.420293 2.421785 30
44 181 8 17 1.890756 1.891041 25
45 93 8 26 1.893603 1.893909 28
46 63 8 30 1.956255 1.956796 26
47 76 8 37 1.995264 1.995835 27
48 60 8 48 1.753790 1.753802 24
49 84 9 14 2.413583 2.415897 30
50 74 9 19 2.048897 2.049043 24
51 85 9 23 2.014478 2.014769 26
52 62 9 30 1.994865 1.995231 26
53 82 9 36 1.997978 1.998341 25
54 73 9 49 1.788424 1.788436 24
55 59 10 16 2.470809 2.472699 29
56 71 10 17 2.045205 2.045411 27
57 81 10 24 1.946660 1.946851 26
58 69 10 32 2.094301 2.094500 29
59 89 10 35 1.979802 1.980120 31
60 75 10 50 1.790733 1.790739 24
61 159 11 13 2.437893 2.440032 30
62 170 11 20 2.056190 2.056387 24
63 137 11 22 1.972428 1.972603 26
64 176 11 29 2.062566 2.062887 25
65 167 11 33 1.976391 1.976706 27
66 179 11 51 1.791802 1.791806 24
67 162 12 15 2.424756 2.426744 29
68 172 12 18 1.980017 1.980290 25
69 169 12 21 2.014805 2.015094 27
70 173 12 31 2.005812 2.006176 25
71 171 12 34 2.050199 2.050508 24
72 178 12 52 1.789865 1.789868 22
73 147 13 53 1.696101 1.696107 24
74 105 14 53 1.702959 1.702960 23
75 149 15 53 1.703687 1.703692 24
76 128 16 53 1.715921 1.715962 24
77 150 21 23 3.310568 3.315835 35
78 144 25 27 3.216034 3.218885 35
79 110 26 28 3.268687 3.279576 35
80 58 47 54 0.978541 0.978741 21

Timing

Factor
Cpu 291216.88
System 623.69
Elapsed 293488.32


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