GENERAL INFO

Title: /AsTaW As01Ta06W05O39-0H-iso-19958700
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114764
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO39Ta6W5
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: -13
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 1.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.00

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.05
Elapsed 1.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.21

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -343.9771 eV
Kinetic Energy 410.0234 eV
Coulomb (Steric+OrbInt) Energy 105.5146 eV
XC Energy -443.9696 eV
Solvation -200.1942 eV
Total Bonding Energy -472.6030 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060066
Orthogonalized Fragments: 0.00038849609353
SCF: 0.00029688399931

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
15.65910481 15.23684793 9.36095332 23.76965598

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.80245526 -18.90148207 -0.02003496 56.80816071 -8.64155304 -19.00570546

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.339183 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.547 41.851 241.329 332.727
Internal Energy (kcal.mol-1): 0.889 0.889 114.952 116.730
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.871 223.833
G (kJ.mol-1 // kcal.mol-1) -45523.4 // -10880.4

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.087169 -0.033397 3.567017
Ta 0.074693 -0.073365 -3.608984
Ta -2.572153 1.839559 -1.767490
Ta -2.624874 -2.146370 1.755337
Ta -2.682543 -2.097209 -1.780476
Ta 2.598776 -1.898129 -1.921553
As -0.089894 -0.141840 -0.005476
W -0.110773 3.652753 0.005499
W 2.592858 -1.844518 1.893192
W 2.594079 1.757304 -1.921308
W -2.590103 1.868378 1.730575
W 2.594502 1.764166 1.904717
O 0.963784 -0.106970 1.376575
O -1.110135 -1.492654 0.009051
O 0.950609 -0.112488 -1.385523
O -0.981080 1.358546 0.009782
O -3.095357 0.139035 1.639253
O 3.024825 -1.614004 0.066210
O -3.125892 0.065619 -1.632169
O 3.015113 1.727006 0.011455
O 1.662881 -3.426613 -1.656063
O 1.153131 2.966394 1.326787
O -1.228400 -1.354935 -3.034969
O -1.154067 1.412297 2.938961
O -1.133292 1.403703 -3.022628
O -1.187113 -1.339263 2.970103
O 1.147071 2.974915 -1.284207
O 1.552917 -3.254993 1.670959
O 3.499654 0.152997 2.135925
O -3.574422 -2.266494 0.011823
O 3.545393 0.200880 -2.099821
O -3.424214 2.333012 0.062296
O 1.560757 1.456284 3.472589
O 1.641727 -1.327700 -3.581978
O -1.449242 3.572163 1.371648
O -2.012428 -3.805642 -1.855645
O -2.021409 -3.866314 1.882870
O -1.443758 3.626057 -1.321160
O 1.667729 -1.295548 3.537370
O 1.572277 1.451894 -3.469182
O -0.193431 0.012723 5.370599
O 4.194722 -2.556146 -2.569257
O -0.178048 -0.006432 -5.420156
O 0.304820 5.381175 0.045070
O 4.081325 -2.581029 2.559776
O 3.755809 2.978366 -2.490014
O -3.824208 2.627233 -2.857597
O -4.067052 -2.219347 2.905441
O -4.136044 -2.285343 -2.906887
O -3.754144 2.606976 2.866420
O 3.786652 2.942104 2.495245

Total CPs

Type CP Number
3,-3 51
3,+1 32
3,-1 74
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.087169 -0.033397 3.567017 0.3882646E+07
2 0.074693 -0.073365 -3.608984 0.3882647E+07
3 -2.572153 1.839559 -1.767490 0.3882647E+07
4 -2.624874 -2.146370 1.755337 0.3882647E+07
5 -2.682543 -2.097209 -1.780476 0.3882647E+07
6 2.598776 -1.898129 -1.921553 0.3882647E+07
7 -0.089894 -0.141840 -0.005476 0.4276099E+05
8 -0.110773 3.652753 0.005499 0.4361415E+07
9 2.592858 -1.844518 1.893192 0.4361415E+07
10 2.594079 1.757304 -1.921308 0.4361415E+07
11 -2.590103 1.868378 1.730575 0.4361415E+07
12 2.594502 1.764166 1.904717 0.4361415E+07
13 0.963784 -0.106970 1.376575 0.3190181E+03
14 -1.110135 -1.492654 0.009051 0.3190928E+03
15 0.950609 -0.112488 -1.385523 0.3190248E+03
16 -0.981080 1.358546 0.009782 0.3190071E+03
17 -3.095357 0.139035 1.639253 0.3190673E+03
18 3.024825 -1.614004 0.066210 0.3188151E+03
19 -3.125892 0.065619 -1.632169 0.3189204E+03
20 3.015113 1.727006 0.011455 0.3188464E+03
21 1.662881 -3.426613 -1.656063 0.3190744E+03
22 1.153131 2.966394 1.326787 0.3188638E+03
23 -1.228400 -1.354935 -3.034969 0.3188034E+03
24 -1.154067 1.412297 2.938961 0.3188340E+03
25 -1.133292 1.403703 -3.022628 0.3188063E+03
26 -1.187113 -1.339263 2.970103 0.3188064E+03
27 1.147071 2.974915 -1.284207 0.3188642E+03
28 1.552917 -3.254993 1.670959 0.3192205E+03
29 3.499654 0.152997 2.135925 0.3189797E+03
30 -3.574422 -2.266494 0.011823 0.3187844E+03
31 3.545393 0.200880 -2.099821 0.3190284E+03
32 -3.424214 2.333012 0.062296 0.3188789E+03
33 1.560757 1.456284 3.472589 0.3188985E+03
34 1.641727 -1.327700 -3.581978 0.3188090E+03
35 -1.449242 3.572163 1.371648 0.3189176E+03
36 -2.012428 -3.805642 -1.855645 0.3190009E+03
37 -2.021409 -3.866314 1.882870 0.3190038E+03
38 -1.443758 3.626057 -1.321160 0.3189365E+03
39 1.667729 -1.295548 3.537370 0.3188531E+03
40 1.572277 1.451894 -3.469182 0.3189154E+03
41 -0.193431 0.012723 5.370599 0.3190246E+03
42 4.194722 -2.556146 -2.569257 0.3189766E+03
43 -0.178048 -0.006432 -5.420156 0.3190087E+03
44 0.304820 5.381175 0.045070 0.3191311E+03
45 4.081325 -2.581029 2.559776 0.3190959E+03
46 3.755809 2.978366 -2.490014 0.3191273E+03
47 -3.824208 2.627233 -2.857597 0.3189932E+03
48 -4.067052 -2.219347 2.905441 0.3189692E+03
49 -4.136044 -2.285343 -2.906887 0.3189629E+03
50 -3.754144 2.606976 2.866420 0.3191076E+03
51 3.786652 2.942104 2.495245 0.3191330E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.298408 -1.864351 -0.301536 0.2555352E-01 0.9768127E-01 0.1231797E-01 0.1563938E+01 -0.2947778E+01 0.2264552E-01 -0.2087073E-01 0.1774794E-02
53 -1.750903 -0.057938 -0.775863 0.8327070E-02 0.3006497E-01 0.7986514E-03 0.7841023E+00 -0.1580004E+01 0.5993079E-02 -0.4469915E-02 0.1523164E-02
57 -0.621832 -0.868270 1.548556 0.8943680E-02 0.3331072E-01 0.9624691E-03 0.7971798E+00 -0.1552639E+01 0.6658230E-02 -0.4988779E-02 0.1669450E-02
58 -1.759725 -0.067373 0.781339 0.8116449E-02 0.3060681E-01 0.8271260E-03 0.7380265E+00 -0.1578661E+01 0.6042328E-02 -0.4432953E-02 0.1609374E-02
59 -3.118382 -0.418594 0.028758 0.4824782E-02 0.1818332E-01 0.2591427E-03 0.5220787E+00 -0.1388350E+01 0.3426101E-02 -0.2306371E-02 0.1119730E-02
61 -1.406393 2.322187 -0.809906 0.2280973E-01 0.8331911E-01 0.8338248E-02 0.1517291E+01 -0.2398147E+01 0.1915399E-01 -0.1747820E-01 0.1675788E-02
63 -0.666151 -0.887269 -1.574611 0.8084982E-02 0.2948777E-01 0.7536602E-03 0.7610905E+00 -0.1551240E+01 0.5849747E-02 -0.4327552E-02 0.1522195E-02
69 -1.818488 0.006758 -2.528699 0.1058004E-01 0.4538913E-01 0.1427445E-02 0.7741176E+00 -0.1303188E+01 0.9028877E-02 -0.6710471E-02 0.2318405E-02
78 0.192671 2.050699 -2.258388 0.5573043E-02 0.2212547E-01 0.5441050E-03 0.5456003E+00 -0.2489022E+01 0.4190565E-02 -0.2849761E-02 0.1340803E-02
79 -1.804794 0.010858 2.484932 0.1054116E-01 0.4821542E-01 0.1618151E-02 0.7242827E+00 -0.1308359E+01 0.9490969E-02 -0.6928084E-02 0.2562885E-02
80 -2.194674 1.786106 -0.256787 0.2476108E-01 0.9203983E-01 0.1038061E-01 0.1574901E+01 -0.2522179E+01 0.2137971E-01 -0.1974945E-01 0.1630251E-02
83 2.112943 0.055833 2.901342 0.1158063E-01 0.5181648E-01 0.1619028E-02 0.7883139E+00 -0.1171569E+01 0.1033806E-01 -0.7722010E-02 0.2616054E-02
85 -0.529370 0.759789 1.575776 0.8226196E-02 0.3130511E-01 0.7553754E-03 0.7378981E+00 -0.1406623E+01 0.6180017E-02 -0.4533757E-02 0.1646260E-02
87 -1.276370 2.388389 0.732543 0.2490656E-01 0.9690845E-01 0.1290686E-01 0.1510455E+01 -0.4210435E+01 0.2225040E-01 -0.2027369E-01 0.1976709E-02
88 -0.172781 2.298881 1.989924 0.6025294E-02 0.2481559E-01 0.6822997E-03 0.5540118E+00 -0.2510714E+01 0.4708770E-02 -0.3213643E-02 0.1495127E-02
89 -0.563803 0.766711 -1.590710 0.7830984E-02 0.2867506E-01 0.6390854E-03 0.7421120E+00 -0.1415289E+01 0.5665847E-02 -0.4162930E-02 0.1502917E-02
90 2.227640 -0.212973 1.744054 0.2249106E-01 0.8561748E-01 0.9381345E-02 0.1442338E+01 -0.3000500E+01 0.1941497E-01 -0.1742557E-01 0.1989399E-02
91 2.260107 -0.351027 -1.750434 0.1908949E-01 0.6888438E-01 0.5000307E-02 0.1364006E+01 -0.1915928E+01 0.1539568E-01 -0.1357026E-01 0.1825419E-02
92 -0.171562 2.291361 -1.994378 0.5597210E-02 0.2224332E-01 0.5596052E-03 0.5466377E+00 -0.2763096E+01 0.4213846E-02 -0.2866863E-02 0.1346983E-02
98 1.677639 0.723691 -0.010767 0.6618400E-02 0.2576688E-01 0.5080026E-03 0.6239355E+00 -0.1399488E+01 0.4964350E-02 -0.3486979E-02 0.1477370E-02
99 0.542852 1.499425 -0.847142 0.7056573E-02 0.2755413E-01 0.5819139E-03 0.6492564E+00 -0.1402316E+01 0.5337759E-02 -0.3786985E-02 0.1550773E-02
108 0.210982 2.025217 2.268541 0.5972270E-02 0.2420570E-01 0.6279499E-03 0.5596645E+00 -0.2198350E+01 0.4598746E-02 -0.3146065E-02 0.1452681E-02
111 1.115532 0.576474 -2.502081 0.2284743E-01 0.8529729E-01 0.9886088E-02 0.1486187E+01 -0.3848286E+01 0.1949820E-01 -0.1767209E-01 0.1826118E-02
112 -2.027510 2.993970 0.001704 0.1200049E-01 0.5410609E-01 0.1784528E-02 0.8011218E+00 -0.1183016E+01 0.1082375E-01 -0.8120971E-02 0.2702775E-02
113 0.537994 1.501260 0.861770 0.7068211E-02 0.2774043E-01 0.5808717E-03 0.6466697E+00 -0.1386758E+01 0.5370859E-02 -0.3806610E-02 0.1564248E-02
116 1.483744 -0.898767 -2.271001 0.2526576E-01 0.9370261E-01 0.1114502E-01 0.1599861E+01 -0.2755805E+01 0.2186340E-01 -0.2030114E-01 0.1562254E-02
119 1.163238 -0.633659 2.508062 0.2794297E-01 0.1094733E+00 0.1735174E-01 0.1619667E+01 -0.6630794E+01 0.2563349E-01 -0.2389864E-01 0.1734847E-02
126 1.653971 -0.806450 -0.018093 0.8522077E-02 0.3448387E-01 0.9269854E-03 0.7105145E+00 -0.1419696E+01 0.6768199E-02 -0.4915430E-02 0.1852769E-02
127 1.763497 2.547160 0.015071 0.1271658E-01 0.6363495E-01 0.2694237E-02 0.7502416E+00 -0.1248177E+01 0.1259506E-01 -0.9281378E-02 0.3313680E-02
130 1.206658 0.646062 2.421931 0.2363840E-01 0.8862258E-01 0.1138232E-01 0.1513906E+01 -0.6504723E+01 0.2036069E-01 -0.1856573E-01 0.1794956E-02
137 2.126891 0.016037 -2.872618 0.1058741E-01 0.4503211E-01 0.1229451E-02 0.7811603E+00 -0.1161506E+01 0.8971072E-02 -0.6684117E-02 0.2286955E-02
145 3.008811 0.050138 -0.202454 0.4759541E-02 0.1898117E-01 0.3943038E-03 0.4889133E+00 -0.2434629E+01 0.3550202E-02 -0.2355110E-02 0.1195092E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -3.460922 -2.197422 -2.382589 0.1826339E+00 0.6884691E+00 0.1781264E+01 0.5884342E+01 0.2181583E-01 0.2835443E+00 -0.3949714E+00 -0.1114271E+00
55 -3.397526 -2.184332 2.370256 0.1837677E+00 0.6953513E+00 0.1809154E+01 0.5886504E+01 0.1859990E-01 0.2864414E+00 -0.3990449E+00 -0.1126036E+00
56 -1.826703 -1.781485 0.870110 0.4380507E-01 0.1851852E+00 0.8597452E-01 0.2025571E+01 0.3157114E-01 0.4649360E-01 -0.4669091E-01 -0.1973071E-03
62 -1.742813 1.563958 -0.864084 0.4204640E-01 0.1754459E+00 0.7582460E-01 0.1996877E+01 0.1227130E-01 0.4383865E-01 -0.4381582E-01 0.2282964E-04
64 -2.909349 -0.959923 -1.700124 0.7100521E-01 0.3042443E+00 0.2590112E+00 0.2757662E+01 0.7916184E-02 0.8566584E-01 -0.9527061E-01 -0.9604768E-02
65 -2.862419 -0.949998 1.691994 0.5127978E-01 0.2217622E+00 0.1276234E+00 0.2199392E+01 0.9570310E-02 0.5728295E-01 -0.5912535E-01 -0.1842398E-02
66 -2.859247 0.887794 -1.693424 0.1726827E+00 0.7007090E+00 0.1685177E+01 0.5266114E+01 0.1976697E-01 0.2705354E+00 -0.3658935E+00 -0.9535815E-01
67 -2.850384 0.935205 1.678276 0.2023218E+00 0.8036177E+00 0.2298304E+01 0.5979085E+01 0.2029056E-01 0.3341404E+00 -0.4673763E+00 -0.1332360E+00
71 -3.216590 2.266480 2.341223 0.2144082E+00 0.7955390E+00 0.2458836E+01 0.6653048E+01 0.3033596E-02 0.3531214E+00 -0.5073581E+00 -0.1542367E+00
72 -2.301353 -3.068484 1.824431 0.1923425E+00 0.7400239E+00 0.2020026E+01 0.5967962E+01 0.6631802E-02 0.3073554E+00 -0.4297049E+00 -0.1223495E+00
73 -2.322601 -3.012132 -1.821059 0.1874749E+00 0.7392349E+00 0.1949257E+01 0.5724479E+01 0.6300329E-02 0.2995281E+00 -0.4142474E+00 -0.1147194E+00
74 -0.161162 -3.605746 -1.769434 0.2545630E-02 0.7609261E-02 0.1060308E-03 0.4297964E+00 0.1233732E+00 0.1404478E-02 -0.9066411E-03 0.4978370E-03
75 -1.915686 -1.699374 -2.437033 0.1026995E+00 0.4361254E+00 0.5812065E+00 0.3558627E+01 0.2188871E-01 0.1373546E+00 -0.1656778E+00 -0.2832320E-01
76 -1.857423 -1.757770 -0.874102 0.3840062E-01 0.1609222E+00 0.6292140E-01 0.1871662E+01 0.4222367E-01 0.3937004E-01 -0.3850952E-01 0.8605165E-03
77 -1.865445 -1.714788 2.391127 0.1056165E+00 0.4503637E+00 0.6206771E+00 0.3610796E+01 0.1483419E-01 0.1428178E+00 -0.1730446E+00 -0.3022684E-01
81 -1.820877 1.618438 2.364223 0.1450246E+00 0.5913876E+00 0.1148934E+01 0.4664559E+01 0.1145116E-01 0.2135047E+00 -0.2791625E+00 -0.6565780E-01
82 -1.805057 1.601517 -2.428347 0.1338532E+00 0.5587570E+00 0.1010898E+01 0.4319547E+01 0.1529692E-01 0.1936919E+00 -0.2476945E+00 -0.5400264E-01
84 -1.753863 1.584176 0.854543 0.4563732E-01 0.1770332E+00 0.7839901E-01 0.2268604E+01 0.1832753E-01 0.4623963E-01 -0.4822095E-01 -0.1981323E-02
86 -3.116762 -2.205838 0.826372 0.1260972E+00 0.5047258E+00 0.8502848E+00 0.4329122E+01 0.3139935E-01 0.1751634E+00 -0.2241454E+00 -0.4898200E-01
93 -0.566440 0.705212 -3.289896 0.1218168E+00 0.5111069E+00 0.8274155E+00 0.4035959E+01 0.1568291E-01 0.1711348E+00 -0.2144928E+00 -0.4335804E-01
95 -0.572224 0.725862 3.224150 0.1176919E+00 0.5002419E+00 0.7806012E+00 0.3893535E+01 0.1411494E-01 0.1645282E+00 -0.2039959E+00 -0.3946773E-01
96 -0.518501 0.580158 0.002830 0.1678920E+00 0.4065266E+00 0.9635507E+00 0.8661125E+01 0.6845789E-02 0.2144618E+00 -0.3272920E+00 -0.1128302E+00
97 -0.005611 2.173256 2.104240 0.6078724E-02 0.2404256E-01 0.8336543E-03 0.5803006E+00 0.2060736E+01 0.4588424E-02 -0.3166207E-02 0.1422217E-02
100 -0.586930 -0.793353 0.002690 0.1881989E+00 0.4943456E+00 0.1312803E+01 0.8615442E+01 0.2440524E-01 0.2598495E+00 -0.3961126E+00 -0.1362631E+00
101 -0.621761 -0.749941 -3.294071 0.1489814E+00 0.6235422E+00 0.1267446E+01 0.4627013E+01 0.1496488E-01 0.2241378E+00 -0.2923900E+00 -0.6825223E-01
102 0.862099 0.723249 -3.525310 0.8498086E-01 0.3538042E+00 0.3736896E+00 0.3199279E+01 0.3580971E-02 0.1061306E+00 -0.1238102E+00 -0.1767958E-01
103 -0.593019 -0.723650 3.239964 0.1472910E+00 0.6227964E+00 0.1248240E+01 0.4545279E+01 0.1271135E-01 0.2217487E+00 -0.2877983E+00 -0.6604961E-01
104 0.863552 0.748085 3.505650 0.9544170E-01 0.3964680E+00 0.4801554E+00 0.3464458E+01 0.9949409E-02 0.1233091E+00 -0.1475012E+00 -0.2419211E-01
107 -0.535111 2.459366 0.007755 0.4075209E-01 0.1581888E+00 0.5977033E-01 0.2102264E+01 0.1857414E-01 0.4022124E-01 -0.4089528E-01 -0.6740426E-03
109 0.495115 -0.092664 -2.444124 0.4656053E-01 0.1955532E+00 0.9689744E-01 0.2123463E+01 0.1991536E-01 0.4989429E-01 -0.5090027E-01 -0.1005981E-02
110 -0.005135 2.177391 -2.110974 0.5636334E-02 0.2180788E-01 0.6738653E-03 0.5640628E+00 0.2615668E+01 0.4147190E-02 -0.2842408E-02 0.1304781E-02
114 -0.206912 -3.507571 1.788607 0.2670391E-02 0.8578229E-02 0.1293750E-03 0.4128956E+00 0.2240695E+00 0.1577285E-02 -0.1010012E-02 0.5672727E-03
117 0.112317 4.583647 0.026799 0.2189657E+00 0.8057830E+00 0.2561650E+01 0.6802811E+01 0.1815698E-02 0.3626967E+00 -0.5239477E+00 -0.1612510E+00
120 0.509842 -0.069096 2.417938 0.5028670E-01 0.2115933E+00 0.1158220E+00 0.2231173E+01 0.1318496E-01 0.5493642E-01 -0.5697453E-01 -0.2038107E-02
121 0.923202 -0.698118 3.538754 0.1155933E+00 0.4719075E+00 0.7183078E+00 0.4005381E+01 0.4005232E-01 0.1574083E+00 -0.1968397E+00 -0.3943143E-01
122 0.409824 -0.127357 -0.670715 0.1743093E+00 0.4346374E+00 0.1077029E+01 0.8623564E+01 0.2155384E-02 0.2286114E+00 -0.3485634E+00 -0.1199520E+00
123 0.415762 -0.125724 0.660013 0.1705010E+00 0.4204855E+00 0.1017987E+01 0.8591592E+01 0.5020503E-02 0.2206076E+00 -0.3360938E+00 -0.1154862E+00
124 0.560672 3.277840 -0.671629 0.1465755E+00 0.6065170E+00 0.1194061E+01 0.4629555E+01 0.1573846E-01 0.2180822E+00 -0.2845351E+00 -0.6645291E-01
125 1.740601 0.807201 -1.628204 0.3324564E-01 0.1245863E+00 0.3479960E-01 0.1901227E+01 0.3558389E-01 0.3063384E-01 -0.3012110E-01 0.5127410E-03
128 3.053762 -0.791897 2.015539 0.7459424E-01 0.2959277E+00 0.2537480E+00 0.3078007E+01 0.1730878E-01 0.8727411E-01 -0.1005663E+00 -0.1329217E-01
129 1.748807 0.811955 1.617886 0.3393491E-01 0.1281110E+00 0.3669663E-01 0.1913248E+01 0.3159196E-01 0.3156468E-01 -0.3110160E-01 0.4630806E-03
132 1.735328 -1.001553 -1.619218 0.3623417E-01 0.1500124E+00 0.5294288E-01 0.1822566E+01 0.4505590E-01 0.3639404E-01 -0.3528499E-01 0.1109052E-02
133 1.743923 -0.964552 1.606314 0.4263291E-01 0.1621891E+00 0.6544463E-01 0.2210547E+01 0.6939093E-01 0.4197013E-01 -0.4339298E-01 -0.1422850E-02
135 2.086974 -1.587629 -2.793095 0.1232076E+00 0.4891709E+00 0.8034845E+00 0.4297492E+01 0.1578895E-01 0.1691205E+00 -0.2159483E+00 -0.4682776E-01
136 2.093756 -1.539421 2.755581 0.1368524E+00 0.5204462E+00 0.9482558E+00 0.4811991E+01 0.2131405E-01 0.1910903E+00 -0.2520691E+00 -0.6097875E-01
138 1.825714 2.392019 1.585057 0.1327776E+00 0.5530647E+00 0.9662169E+00 0.4305713E+01 0.1267303E-01 0.1913999E+00 -0.2445336E+00 -0.5313370E-01
139 1.824628 2.392702 -1.570474 0.1222010E+00 0.5149786E+00 0.8150352E+00 0.4026693E+01 0.9728259E-02 0.1722323E+00 -0.2157199E+00 -0.4348764E-01
140 2.097899 -2.720086 -1.779940 0.2003714E+00 0.7745409E+00 0.2210118E+01 0.6104196E+01 0.3883004E-02 0.3260880E+00 -0.4585409E+00 -0.1324528E+00
141 2.031363 -2.605144 1.774648 0.2255603E+00 0.8663428E+00 0.2827554E+01 0.6648051E+01 0.1981661E-02 0.3843693E+00 -0.5521528E+00 -0.1677836E+00
142 2.038237 1.585348 -2.739020 0.1685252E+00 0.6522599E+00 0.1514742E+01 0.5432093E+01 0.3995399E-01 0.2563407E+00 -0.3496164E+00 -0.9327569E-01
143 2.032777 1.591331 2.731085 0.1591295E+00 0.6160838E+00 0.1336209E+01 0.5226666E+01 0.3122005E-01 0.2368500E+00 -0.3196790E+00 -0.8282903E-01
144 3.082975 -0.794876 -2.010232 0.5660278E-01 0.2380467E+00 0.1520487E+00 0.2415538E+01 0.5632608E-02 0.6363324E-01 -0.6775480E-01 -0.4121562E-02
146 2.813844 -1.749881 -0.870473 0.1031164E+00 0.4476941E+00 0.5997048E+00 0.3490154E+01 0.8475394E-02 0.1397207E+00 -0.1675180E+00 -0.2779722E-01
147 2.810916 -1.720353 0.915525 0.1599961E+00 0.6484713E+00 0.1413032E+01 0.5010774E+01 0.7556092E-02 0.2434678E+00 -0.3248178E+00 -0.8135001E-01
148 3.094555 0.916129 -2.010043 0.1907816E+00 0.7315742E+00 0.1970672E+01 0.5955463E+01 0.3039131E-01 0.3034650E+00 -0.4240364E+00 -0.1205714E+00
149 2.800222 1.740635 -0.893090 0.1276715E+00 0.5302803E+00 0.8866861E+00 0.4206599E+01 0.1151312E-01 0.1813249E+00 -0.2300797E+00 -0.4875483E-01
150 2.800947 1.743653 0.894280 0.1406117E+00 0.5871063E+00 0.1097756E+01 0.4462710E+01 0.1589590E-01 0.2070213E+00 -0.2672660E+00 -0.6024470E-01
151 3.065414 0.894411 2.021978 0.1764792E+00 0.6849013E+00 0.1678542E+01 0.5586513E+01 0.4351723E-01 0.2735757E+00 -0.3759260E+00 -0.1023503E+00
152 3.236909 2.398295 2.223509 0.2197985E+00 0.8001225E+00 0.2560554E+01 0.6894423E+01 0.1892011E-02 0.3632030E+00 -0.5263754E+00 -0.1631724E+00
153 3.453623 -2.249409 -2.269221 0.1850177E+00 0.6936260E+00 0.1818169E+01 0.5968201E+01 0.2178509E-01 0.2880918E+00 -0.4027771E+00 -0.1146853E+00
154 3.394735 -2.239902 2.252787 0.2129677E+00 0.7804599E+00 0.2406542E+01 0.6705823E+01 0.1387974E-01 0.3481444E+00 -0.5011738E+00 -0.1530294E+00
155 3.220185 2.414565 -2.228351 0.2187858E+00 0.7966765E+00 0.2536127E+01 0.6871155E+01 0.3833672E-02 0.3608664E+00 -0.5225637E+00 -0.1616973E+00
156 -1.975324 2.772101 -1.527173 0.8170432E-01 0.3432999E+00 0.3437690E+00 0.3088027E+01 0.4560001E-02 0.1013883E+00 -0.1169516E+00 -0.1556332E-01
157 -3.011036 2.095971 -0.799364 0.1003596E+00 0.4146627E+00 0.5344063E+00 0.3601774E+01 0.1829349E-01 0.1313405E+00 -0.1590153E+00 -0.2767483E-01
158 -3.019411 2.112362 0.834978 0.1519010E+00 0.5883360E+00 0.1208379E+01 0.5065109E+01 0.3326863E-01 0.2222221E+00 -0.2973602E+00 -0.7513809E-01
159 -3.242619 2.261619 -2.350425 0.1875215E+00 0.7169216E+00 0.1894454E+01 0.5905092E+01 0.3480807E-02 0.2958823E+00 -0.4125342E+00 -0.1166519E+00
160 -3.143322 -2.182879 -0.827940 0.1197706E+00 0.4791122E+00 0.7625202E+00 0.4185619E+01 0.1805661E-01 0.1634096E+00 -0.2070411E+00 -0.4363154E-01
161 -0.823358 3.623302 -0.701286 0.1684708E+00 0.6555910E+00 0.1517723E+01 0.5401587E+01 0.3847252E-01 0.2568165E+00 -0.3497353E+00 -0.9291875E-01
162 -0.824266 3.592229 0.730540 0.1546024E+00 0.6022339E+00 0.1261802E+01 0.5095756E+01 0.4613582E-01 0.2282405E+00 -0.3059225E+00 -0.7768204E-01
163 -0.059431 -0.037531 -4.579197 0.1912399E+00 0.7318873E+00 0.1980874E+01 0.5976766E+01 0.4346306E-02 0.3042445E+00 -0.4255172E+00 -0.1212727E+00
164 -0.061694 -0.008848 4.533419 0.1931956E+00 0.7438809E+00 0.2032398E+01 0.5980971E+01 0.3842687E-02 0.3093606E+00 -0.4327509E+00 -0.1233903E+00
165 0.562823 3.274164 0.698250 0.1363506E+00 0.5696490E+00 0.1028281E+01 0.4369524E+01 0.1524839E-01 0.1986538E+00 -0.2548954E+00 -0.5624155E-01
166 0.905300 -0.734746 -3.582438 0.1204059E+00 0.4917362E+00 0.7788729E+00 0.4114281E+01 0.3303237E-01 0.1662536E+00 -0.2095731E+00 -0.4331952E-01
167 -1.980104 2.755966 1.531109 0.1016548E+00 0.4006200E+00 0.5039782E+00 0.3808556E+01 0.1310236E-01 0.1303443E+00 -0.1605337E+00 -0.3018932E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.214625 -0.028283 1.586986 0.4926887E-02 0.1847185E-01 0.1247976E-03 0.5321783E+00 -0.3791321E+00 0.3488238E-02 -0.2358513E-02 0.1129724E-02
68 -1.189559 -0.049157 -1.620862 0.4886276E-02 0.1728272E-01 0.1107500E-03 0.5610019E+00 -0.3594541E+00 0.3284438E-02 -0.2248197E-02 0.1036242E-02
70 -2.417379 -0.105275 0.017369 0.4380835E-02 0.1729301E-01 0.1428358E-03 0.4673806E+00 -0.7518018E+00 0.3218936E-02 -0.2114619E-02 0.1104317E-02
94 1.090666 1.496218 0.005153 0.4089065E-02 0.1620880E-01 0.9783517E-04 0.4445312E+00 -0.1088175E+00 0.3001689E-02 -0.1951177E-02 0.1050512E-02
105 0.063857 1.567204 1.605499 0.4444704E-02 0.1810978E-01 0.1309905E-03 0.4571984E+00 -0.2842185E+00 0.3363287E-02 -0.2199129E-02 0.1164158E-02
106 -1.875789 2.743132 -0.009470 0.1172032E-01 0.5175186E-01 0.1101912E-02 0.8052294E+00 -0.6288413E+00 0.1036165E-01 -0.7785331E-02 0.2576317E-02
115 0.046603 1.581205 -1.624800 0.4225071E-02 0.1694233E-01 0.1169925E-03 0.4491211E+00 -0.3014538E+00 0.3140770E-02 -0.2045957E-02 0.1094813E-02
118 2.009862 -0.000190 -2.709540 0.1050594E-01 0.4432740E-01 0.8917397E-03 0.7834286E+00 -0.7358764E+00 0.8834873E-02 -0.6587896E-02 0.2246977E-02
131 2.326347 0.050384 -0.028447 0.3960530E-02 0.1631796E-01 0.1199466E-03 0.4186678E+00 -0.3064086E+00 0.3004318E-02 -0.1929146E-02 0.1075171E-02
134 1.965022 0.038123 2.693991 0.1139660E-01 0.5044642E-01 0.1072557E-02 0.7883905E+00 -0.6847508E+00 0.1006488E-01 -0.7518158E-02 0.2546723E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.360488 2.362433 33
2 95 1 24 2.006279 2.006580 28
3 103 1 26 1.919735 1.919955 26
4 104 1 33 2.097506 2.097755 30
5 121 1 39 2.022888 2.023124 27
6 164 1 41 1.825862 1.825866 25
7 123 2 13 1.738252 1.738287 24
8 100 2 14 1.692868 1.692894 22
9 122 2 15 1.728594 1.728627 25
10 96 2 16 1.745166 1.745183 25
11 109 3 15 2.390091 2.392267 30
12 101 3 23 1.915715 1.915947 26
13 93 3 25 1.996189 1.996383 26
14 166 3 34 2.007407 2.007672 24
15 102 3 40 2.142130 2.142423 30
16 163 3 43 1.829946 1.829949 24
17 107 4 16 2.453740 2.455617 31
18 165 4 22 1.953034 1.953488 25
19 124 4 27 1.924831 1.925301 27
20 162 4 35 1.914251 1.914712 24
21 161 4 38 1.880846 1.881171 23
22 117 4 44 1.778124 1.778129 25
23 133 5 13 2.437181 2.438800 34
24 147 5 18 1.891453 1.891740 24
25 141 5 28 1.766438 1.766463 25
26 128 5 29 2.207094 2.207481 28
27 136 5 39 1.964830 1.965326 25
28 154 5 45 1.789501 1.789526 24
29 125 6 15 2.546405 2.548010 34
30 149 6 20 1.978322 1.978769 26
31 139 6 27 1.995572 1.996045 25
32 148 6 31 1.832845 1.833101 23
33 142 6 40 1.879699 1.880054 24
34 155 6 46 1.778775 1.778789 23
35 62 7 16 2.433431 2.435109 30
36 66 7 19 1.863277 1.863425 23
37 82 7 25 1.958485 1.958657 26
38 157 7 32 2.077889 2.078105 25
39 156 7 38 2.159644 2.159894 25
40 159 7 47 1.837499 1.837504 23
41 56 8 14 2.402351 2.405117 31
42 65 8 17 2.336216 2.336402 30
43 77 8 26 2.047983 2.048127 28
44 86 8 30 1.988948 1.989214 25
45 72 8 37 1.827194 1.827204 27
46 55 8 48 1.846062 1.846071 26
47 76 9 14 2.457714 2.460077 31
48 64 9 19 2.212777 2.212965 28
49 75 9 23 2.058945 2.059080 26
50 160 9 30 2.009090 2.009346 25
51 73 9 36 1.836694 1.836704 26
52 54 9 49 1.848475 1.848484 24
53 84 10 16 2.410397 2.411807 31
54 67 10 17 1.803954 1.804193 26
55 81 10 24 1.931425 1.931744 28
56 158 10 32 1.922181 1.922613 24
57 167 10 35 2.081652 2.082054 25
58 71 10 50 1.786243 1.786263 27
59 129 11 13 2.537583 2.539025 35
60 150 11 20 1.939778 1.940270 25
61 138 11 22 1.963901 1.964347 26
62 151 11 29 1.862424 1.862794 23
63 143 11 33 1.903062 1.903463 25
64 152 11 51 1.776930 1.776936 24
65 132 12 15 2.488433 2.490781 32
66 146 12 18 2.052668 2.052873 24
67 140 12 21 1.811807 1.811834 23
68 144 12 31 2.309481 2.309763 27
69 135 12 34 1.999586 1.999839 27
70 153 12 42 1.843788 1.843802 22
71 74 21 36 3.700188 3.700721 39
72 97 22 24 3.215196 3.216260 35
73 110 25 27 3.269689 3.271406 35
74 114 28 37 3.632413 3.635096 39

Timing

Factor
Cpu 259812.53
System 660.76
Elapsed 262002.68


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