GENERAL INFO

Title: /PMoW P01Mo04W07O39-1H-iso-25647120
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115163
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo4O39PW7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.05
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -365.9257 eV
Kinetic Energy 403.2365 eV
Coulomb (Steric+OrbInt) Energy -65.1064 eV
XC Energy -382.4545 eV
Solvation -42.7956 eV
Total Bonding Energy -453.0457 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072547
Orthogonalized Fragments: 0.00043370445785
SCF: 0.00028301503493

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
2.09699008 -0.91007809 1.88227561 2.96117730

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.53781615 7.05655444 -6.95167897 14.59602760 6.68160729 2.94178855

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.954204 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.109 41.329 222.368 312.807
Internal Energy (kcal.mol-1): 0.889 0.889 127.187 128.964
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.905 218.867
G (kJ.mol-1 // kcal.mol-1) -43560.4 // -10411.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.070359 -2.594375 2.566838
Mo -0.051655 2.606141 2.495906
Mo 2.659444 2.518225 -0.146315
Mo 2.475563 -0.072478 -2.678025
P -0.077909 -0.045339 -0.048487
W 0.108990 2.497045 -2.485899
W 2.417454 -2.605580 -0.007921
W -2.585201 2.456668 0.077843
W -2.588540 -2.498549 -0.101717
W -2.484664 -0.244594 -2.684062
W -2.501956 0.129844 2.618778
W 2.512685 -0.131348 2.548770
O 0.838625 -0.952494 0.841426
O -1.031246 -0.910483 -0.911500
O 0.839522 0.836209 -0.959460
O -0.910468 0.890010 0.904074
O -2.995315 -1.142035 1.189419
O 2.996547 -1.173812 -1.167677
O -3.032540 1.147003 -1.111492
O 3.010859 1.205634 1.222195
O 1.349667 -1.204039 -3.361136
O 1.117635 1.154258 3.014110
O -1.162858 1.154561 -3.005156
O -1.185268 -1.171815 3.085663
O -1.156135 3.012256 -1.112005
O -1.210913 -3.028029 1.243117
O 1.176936 3.064441 1.184024
O 1.159590 -3.228175 -1.094065
O 3.318842 -1.464052 1.516097
O -3.427960 -1.555879 -1.535590
O 3.441340 1.538894 -1.455765
O -3.413407 1.482464 1.556094
O 1.439738 -1.473672 3.429373
O 1.529859 1.534815 -3.364779
O -1.503823 1.503477 3.433624
O -1.756229 -1.445176 -3.733106
O -1.524290 -3.592686 -1.279331
O -1.524552 3.363782 1.529962
O 1.501497 -3.395947 1.581815
O 1.486787 3.392223 -1.439092
O -0.219697 -3.776358 3.796995
O 3.860610 -0.165704 -3.735824
O -0.191244 3.728888 -3.679991
O 0.225607 3.787997 3.736169
O 3.731138 -3.748624 -0.188771
O 3.818619 3.762490 0.195238
O -3.784892 3.696566 -0.195279
O -3.855153 -3.642800 0.237594
O -3.838137 0.308453 -3.653140
O -3.728854 -0.186196 3.813657
O 3.704467 0.172522 3.782524
H -0.540973 -3.373927 -1.271418

Total CPs

Type CP Number
3,-3 52
3,+1 36
3,-1 74
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.070359 -2.594375 2.566838 0.1240650E+06
2 -0.051655 2.606141 2.495906 0.1240650E+06
3 2.659444 2.518225 -0.146315 0.1240650E+06
4 2.475563 -0.072478 -2.678025 0.1240649E+06
5 -0.077909 -0.045339 -0.048487 0.2439536E+04
6 0.108990 2.497045 -2.485899 0.4361414E+07
7 2.417454 -2.605580 -0.007921 0.4361415E+07
8 -2.585201 2.456668 0.077843 0.4361414E+07
9 -2.588540 -2.498549 -0.101717 0.4361414E+07
10 -2.484664 -0.244594 -2.684062 0.4361415E+07
11 -2.501956 0.129844 2.618778 0.4361414E+07
12 2.512685 -0.131348 2.548770 0.4361415E+07
13 0.838625 -0.952494 0.841426 0.3187883E+03
14 -1.031246 -0.910483 -0.911500 0.3187743E+03
15 0.839522 0.836209 -0.959460 0.3187911E+03
16 -0.910468 0.890010 0.904074 0.3187799E+03
17 -2.995315 -1.142035 1.189419 0.3188771E+03
18 2.996547 -1.173812 -1.167677 0.3188877E+03
19 -3.032540 1.147003 -1.111492 0.3190002E+03
20 3.010859 1.205634 1.222195 0.3189163E+03
21 1.349667 -1.204039 -3.361136 0.3194883E+03
22 1.117635 1.154258 3.014110 0.3189417E+03
23 -1.162858 1.154561 -3.005156 0.3188287E+03
24 -1.185268 -1.171815 3.085663 0.3189315E+03
25 -1.156135 3.012256 -1.112005 0.3188629E+03
26 -1.210913 -3.028029 1.243117 0.3189620E+03
27 1.176936 3.064441 1.184024 0.3190569E+03
28 1.159590 -3.228175 -1.094065 0.3192118E+03
29 3.318842 -1.464052 1.516097 0.3189973E+03
30 -3.427960 -1.555879 -1.535590 0.3189144E+03
31 3.441340 1.538894 -1.455765 0.3192005E+03
32 -3.413407 1.482464 1.556094 0.3189355E+03
33 1.439738 -1.473672 3.429373 0.3189924E+03
34 1.529859 1.534815 -3.364779 0.3189778E+03
35 -1.503823 1.503477 3.433624 0.3190090E+03
36 -1.756229 -1.445176 -3.733106 0.3192890E+03
37 -1.524290 -3.592686 -1.279331 0.3187240E+03
38 -1.524552 3.363782 1.529962 0.3190223E+03
39 1.501497 -3.395947 1.581815 0.3190098E+03
40 1.486787 3.392223 -1.439092 0.3189912E+03
41 -0.219697 -3.776358 3.796995 0.3194419E+03
42 3.860610 -0.165704 -3.735824 0.3193830E+03
43 -0.191244 3.728888 -3.679991 0.3193084E+03
44 0.225607 3.787997 3.736169 0.3194174E+03
45 3.731138 -3.748624 -0.188771 0.3192626E+03
46 3.818619 3.762490 0.195238 0.3194229E+03
47 -3.784892 3.696566 -0.195279 0.3192782E+03
48 -3.855153 -3.642800 0.237594 0.3193082E+03
49 -3.838137 0.308453 -3.653140 0.3192498E+03
50 -3.728854 -0.186196 3.813657 0.3193010E+03
51 3.704467 0.172522 3.782524 0.3192968E+03
52 -0.540973 -3.373927 -1.271418 0.4276525E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.729087 0.529177 -0.510631 0.9739784E-02 0.4100049E-01 0.1373459E-02 0.7465742E+00 -0.1473345E+01 0.8108829E-02 -0.5967534E-02 0.2141295E-02
56 -0.636175 -1.706587 0.534496 0.8507845E-02 0.3511237E-01 0.9774018E-03 0.6958554E+00 -0.1438386E+01 0.6870109E-02 -0.4962125E-02 0.1907984E-02
59 -2.021295 2.010346 2.052680 0.1248799E-01 0.5853159E-01 0.2087095E-02 0.7913651E+00 -0.1184972E+01 0.1168526E-01 -0.8737620E-02 0.2947638E-02
66 -1.711964 -0.506595 0.570152 0.9688463E-02 0.4128017E-01 0.1375336E-02 0.7350155E+00 -0.1458676E+01 0.8144259E-02 -0.5968477E-02 0.2175782E-02
68 -0.565454 1.649398 -0.539414 0.9161592E-02 0.3816464E-01 0.1136191E-02 0.7242752E+00 -0.1420349E+01 0.7512511E-02 -0.5483862E-02 0.2028649E-02
70 -2.196290 -1.127953 -1.319377 0.2827368E-01 0.1162389E+00 0.1866938E-01 0.1555604E+01 -0.4448305E+01 0.2690738E-01 -0.2475505E-01 0.2152336E-02
71 -1.764155 1.725179 -1.734787 0.1172304E-01 0.5722647E-01 0.2226214E-02 0.7284785E+00 -0.1282209E+01 0.1127476E-01 -0.8242894E-02 0.3031862E-02
72 -2.899570 -0.224447 -0.208423 0.5467227E-02 0.2260882E-01 0.4908545E-03 0.5171468E+00 -0.1732569E+01 0.4255306E-02 -0.2858408E-02 0.1396898E-02
73 -2.135077 1.151677 1.229159 0.2506011E-01 0.9790605E-01 0.1335481E-01 0.1510458E+01 -0.4720132E+01 0.2247947E-01 -0.2048242E-01 0.1997048E-02
76 -1.086290 2.102264 1.296021 0.2462669E-01 0.9868463E-01 0.1365952E-01 0.1455595E+01 -0.5465131E+01 0.2243264E-01 -0.2019412E-01 0.2238519E-02
79 -0.621035 0.479663 -1.693541 0.9428554E-02 0.4033660E-01 0.1292105E-02 0.7188788E+00 -0.1440474E+01 0.7930981E-02 -0.5777811E-02 0.2153170E-02
80 0.056309 -3.044965 0.160903 0.5057413E-02 0.2064442E-01 0.4784128E-03 0.4973832E+00 -0.2607546E+01 0.3868578E-02 -0.2576051E-02 0.1292527E-02
86 0.281624 -1.899583 -0.716234 0.6103300E-02 0.2503266E-01 0.6744809E-03 0.5611092E+00 -0.2157214E+01 0.4757362E-02 -0.3256559E-02 0.1500803E-02
88 -0.561284 -0.578961 1.705373 0.7921960E-02 0.3261361E-01 0.8274708E-03 0.6651740E+00 -0.1416580E+01 0.6339508E-02 -0.4525612E-02 0.1813896E-02
89 0.067996 -0.112006 2.983204 0.5302653E-02 0.2180366E-01 0.5741447E-03 0.5096113E+00 -0.4239208E+01 0.4096919E-02 -0.2742921E-02 0.1353997E-02
90 -0.226964 -1.007582 -2.577485 0.2956559E-02 0.1173005E-01 0.1052363E-03 0.3577866E+00 -0.1353958E+01 0.2129878E-02 -0.1327242E-02 0.8026354E-03
91 0.567408 -1.512935 -1.704425 0.2778960E-02 0.1089078E-01 0.6900976E-04 0.3475560E+00 -0.1102639E+01 0.1972844E-02 -0.1222994E-02 0.7498499E-03
92 1.635798 -0.567444 -0.589311 0.8532379E-02 0.3606085E-01 0.1017096E-02 0.6808123E+00 -0.1423385E+01 0.7033086E-02 -0.5050960E-02 0.1982126E-02
93 0.522726 0.477791 1.674347 0.8101940E-02 0.3374237E-01 0.8845600E-03 0.6674508E+00 -0.1416410E+01 0.6562118E-02 -0.4688645E-02 0.1873473E-02
94 2.071118 2.008753 -2.000664 0.1179684E-01 0.5447967E-01 0.1904616E-02 0.7732524E+00 -0.1231508E+01 0.1083522E-01 -0.8050517E-02 0.2784700E-02
95 1.409377 2.041054 -0.958051 0.2171018E-01 0.8261893E-01 0.8011193E-02 0.1409200E+01 -0.2349968E+01 0.1862093E-01 -0.1658712E-01 0.2033804E-02
96 0.566506 1.706085 0.483106 0.7083006E-02 0.2875794E-01 0.6595790E-03 0.6259670E+00 -0.1443786E+01 0.5543053E-02 -0.3896621E-02 0.1646431E-02
97 1.747099 1.796193 1.779043 0.1214400E-01 0.6027024E-01 0.2437260E-02 0.7335786E+00 -0.1262771E+01 0.1188725E-01 -0.8706934E-02 0.3180314E-02
99 0.121678 2.973021 -0.069366 0.5263937E-02 0.2155731E-01 0.5598610E-03 0.5091781E+00 -0.4101840E+01 0.4050240E-02 -0.2711152E-02 0.1339088E-02
103 2.938742 0.101058 -0.064966 0.4449669E-02 0.1810426E-01 0.3860265E-03 0.4581897E+00 -0.3766851E+01 0.3363009E-02 -0.2199954E-02 0.1163056E-02
105 1.066379 -1.266799 2.103929 0.2193185E-01 0.8489985E-01 0.9910236E-02 0.1394756E+01 -0.4553329E+01 0.1908392E-01 -0.1694287E-01 0.2141045E-02
107 -0.186676 -0.397473 -3.174973 0.3158755E-02 0.1265389E-01 0.1460760E-03 0.3703243E+00 -0.1624491E+01 0.2304234E-02 -0.1444995E-02 0.8592392E-03
108 1.568737 -1.991352 -2.009402 0.6885155E-02 0.3066923E-01 0.9790060E-03 0.5598862E+00 -0.1991953E+01 0.5827009E-02 -0.3986709E-02 0.1840299E-02
118 2.125979 0.959881 -1.419627 0.1828560E-01 0.6835316E-01 0.5464743E-02 0.1279489E+01 -0.2366667E+01 0.1503624E-01 -0.1298419E-01 0.2052050E-02
119 -1.016104 1.364279 2.130702 0.2265948E-01 0.8732686E-01 0.9361192E-02 0.1431799E+01 -0.2638118E+01 0.1976425E-01 -0.1769678E-01 0.2067467E-02
129 1.041404 -2.148196 1.285972 0.2413190E-01 0.9616372E-01 0.1292185E-01 0.1444068E+01 -0.5310830E+01 0.2181341E-01 -0.1958589E-01 0.2227519E-02
132 1.668179 0.545369 0.516684 0.7023514E-02 0.2840659E-01 0.6423108E-03 0.6248629E+00 -0.1441934E+01 0.5474025E-02 -0.3846401E-02 0.1627623E-02
134 1.394230 0.880298 -2.138806 0.2412200E-01 0.9373441E-01 0.1041392E-01 0.1480482E+01 -0.2355717E+01 0.2140457E-01 -0.1937554E-01 0.2029031E-02
138 1.976786 -2.023954 2.055543 0.1241799E-01 0.5848245E-01 0.2136072E-02 0.7846443E+00 -0.1208012E+01 0.1165907E-01 -0.8697531E-02 0.2961541E-02
147 2.059312 -1.313014 1.047135 0.2451902E-01 0.9755077E-01 0.1315808E-01 0.1461799E+01 -0.4607908E+01 0.2220011E-01 -0.2001253E-01 0.2187579E-02
157 -1.769435 -1.756330 1.820120 0.1238010E-01 0.6201928E-01 0.2562588E-02 0.7361391E+00 -0.1244821E+01 0.1223883E-01 -0.8972841E-02 0.3265989E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -3.273061 -3.116987 0.080588 0.2417213E+00 0.8972967E+00 0.3186433E+01 0.7203364E+01 0.1380275E-02 0.4188643E+00 -0.6134043E+00 -0.1945401E+00
55 -3.016656 -1.986632 -0.868798 0.1547424E+00 0.6106947E+00 0.1289169E+01 0.5032739E+01 0.6551939E-01 0.2298436E+00 -0.3070135E+00 -0.7716989E-01
57 -2.810789 1.748873 -0.560693 0.1899393E+00 0.7792183E+00 0.2066420E+01 0.5550244E+01 0.1920790E-01 0.3100719E+00 -0.4253391E+00 -0.1152673E+00
58 -3.006658 1.930521 0.865297 0.1385457E+00 0.5453776E+00 0.1011823E+01 0.4687101E+01 0.3050140E-01 0.1974063E+00 -0.2584681E+00 -0.6106185E-01
61 1.628237 0.374455 -1.790971 0.3188124E-01 0.1255932E+00 0.3563774E-01 0.1758756E+01 0.8624192E-01 0.3013587E-01 -0.2887343E-01 0.1262443E-02
62 -1.779724 0.498068 -2.837739 0.1352643E+00 0.5635426E+00 0.1020413E+01 0.4358379E+01 0.1467287E-01 0.1962626E+00 -0.2516396E+00 -0.5537697E-01
64 -0.473973 1.717430 1.670471 0.3536351E-01 0.1445990E+00 0.4693878E-01 0.1815683E+01 0.4217847E-01 0.3503925E-01 -0.3392875E-01 0.1110500E-02
67 -1.675669 0.497727 1.724668 0.4053298E-01 0.1580043E+00 0.5932568E-01 0.2085892E+01 0.1545702E-01 0.4006654E-01 -0.4063201E-01 -0.5654695E-03
69 -1.958902 0.864583 3.037214 0.1662949E+00 0.6545377E+00 0.1498886E+01 0.5294318E+01 0.5580982E-01 0.2534784E+00 -0.3433224E+00 -0.8984398E-01
74 -0.194374 -1.303875 -3.513650 0.5457597E-02 0.2176468E-01 0.8906116E-03 0.5356281E+00 0.1183949E+00 0.4113187E-02 -0.2785204E-02 0.1327983E-02
78 -0.832601 2.985925 1.975293 0.1438454E+00 0.5602235E+00 0.1070484E+01 0.4857488E+01 0.5097036E-01 0.2067572E+00 -0.2734586E+00 -0.6670134E-01
81 0.022764 -3.330365 -1.203968 0.4182666E-01 0.1190976E+00 0.7687344E-01 0.2916076E+01 0.7667487E-02 0.3432033E-01 -0.3886627E-01 -0.4545937E-02
82 -0.084059 -3.225926 3.224247 0.2314925E+00 0.8258166E+00 0.2814831E+01 0.7282676E+01 0.1642844E-02 0.3882259E+00 -0.5699976E+00 -0.1817717E+00
83 0.444698 -1.743922 1.673870 0.3476244E-01 0.1416345E+00 0.4475964E-01 0.1801474E+01 0.1424052E-01 0.3423703E-01 -0.3306544E-01 0.1171589E-02
87 0.292008 -0.413087 0.311018 0.1986906E+00 0.6745144E+00 0.2131004E+01 0.6911689E+01 0.8681266E-02 0.3066704E+00 -0.4447123E+00 -0.1380419E+00
100 0.842742 2.954325 -1.918888 0.1406719E+00 0.5577979E+00 0.1050013E+01 0.4700548E+01 0.3928723E-01 0.2022145E+00 -0.2649795E+00 -0.6276501E-01
101 2.027033 2.960822 -0.825421 0.1315049E+00 0.5113891E+00 0.8811989E+00 0.4582458E+01 0.3310429E-01 0.1828740E+00 -0.2379007E+00 -0.5502670E-01
102 2.732906 -0.655099 -1.877677 0.1320340E+00 0.5363102E+00 0.9300601E+00 0.4398859E+01 0.6215915E-02 0.1876831E+00 -0.2412886E+00 -0.5360552E-01
104 2.928134 -0.844567 1.986183 0.1728253E+00 0.6792113E+00 0.1626053E+01 0.5440269E+01 0.4714735E-01 0.2671640E+00 -0.3645253E+00 -0.9736123E-01
106 3.215769 -0.121886 -3.243556 0.2230487E+00 0.8016156E+00 0.2611794E+01 0.7052013E+01 0.1469954E-01 0.3691444E+00 -0.5378849E+00 -0.1687405E+00
109 3.157212 0.032458 3.215961 0.2410368E+00 0.8697192E+00 0.3099773E+01 0.7396728E+01 0.4919755E-02 0.4129980E+00 -0.6085663E+00 -0.1955682E+00
110 1.766606 0.553454 2.778250 0.1356582E+00 0.5668862E+00 0.1016724E+01 0.4353721E+01 0.1417530E-01 0.1973170E+00 -0.2529125E+00 -0.5559549E-01
111 1.332274 -2.150656 -2.170961 0.7128259E-02 0.2923965E-01 0.1440273E-02 0.6222240E+00 0.6346869E+00 0.5631342E-02 -0.3952772E-02 0.1678570E-02
112 -1.771665 -1.666170 -0.490519 0.4993224E-01 0.1988345E+00 0.1008453E+00 0.2346514E+01 0.1203868E-01 0.5257942E-01 -0.5545021E-01 -0.2870791E-02
113 -3.233570 3.126520 -0.069236 0.2379948E+00 0.8711686E+00 0.3044055E+01 0.7229754E+01 0.7513982E-02 0.4076254E+00 -0.5974586E+00 -0.1898332E+00
114 -1.713726 1.640630 0.481348 0.4283449E-01 0.1673758E+00 0.6797146E-01 0.2158953E+01 0.1471394E-01 0.4295249E-01 -0.4406102E-01 -0.1108534E-02
116 -1.820380 2.737570 -0.553960 0.1400790E+00 0.5802550E+00 0.1090000E+01 0.4486928E+01 0.1062915E-01 0.2051909E+00 -0.2653181E+00 -0.6012718E-01
117 -2.011959 2.919909 0.845634 0.1196953E+00 0.4791856E+00 0.7410422E+00 0.4180595E+01 0.1772228E-01 0.1633343E+00 -0.2068722E+00 -0.4353791E-01
121 -0.589242 -1.838732 2.823380 0.1235331E+00 0.5142374E+00 0.8186348E+00 0.4106028E+01 0.5267864E-02 0.1736843E+00 -0.2188092E+00 -0.4512493E-01
123 0.864843 1.971865 -2.937032 0.1480454E+00 0.5898347E+00 0.1176186E+01 0.4840322E+01 0.5425915E-01 0.2172637E+00 -0.2870687E+00 -0.6980502E-01
124 0.459445 1.630109 -1.685991 0.4963189E-01 0.1985954E+00 0.9961117E-01 0.2325833E+01 0.1221627E-01 0.5234507E-01 -0.5504128E-01 -0.2696209E-02
125 0.564283 1.833666 2.752701 0.1341911E+00 0.5548884E+00 0.9743398E+00 0.4367978E+01 0.9262785E-02 0.1934706E+00 -0.2482190E+00 -0.5474847E-01
126 0.602089 2.830633 1.796458 0.1641297E+00 0.6765057E+00 0.1500985E+01 0.5011721E+01 0.3528193E-01 0.2540200E+00 -0.3389136E+00 -0.8489360E-01
127 0.095636 3.237363 3.158870 0.2286052E+00 0.8171406E+00 0.2741870E+01 0.7207643E+01 0.4444319E-03 0.3815925E+00 -0.5588998E+00 -0.1773073E+00
128 -0.052435 3.162644 -3.131164 0.2410332E+00 0.8914377E+00 0.3157048E+01 0.7216339E+01 0.1163547E-02 0.4166111E+00 -0.6103629E+00 -0.1937517E+00
130 0.791943 -1.990897 3.000998 0.1259950E+00 0.4971498E+00 0.8090487E+00 0.4389158E+01 0.3793430E-01 0.1737778E+00 -0.2232682E+00 -0.4949040E-01
131 1.595937 -1.743110 0.406583 0.4241259E-01 0.1650599E+00 0.6701681E-01 0.2153424E+01 0.1375797E-01 0.4232015E-01 -0.4337532E-01 -0.1055174E-02
133 1.969079 0.775237 -3.018142 0.1209316E+00 0.4629846E+00 0.7279089E+00 0.4401625E+01 0.2670113E-01 0.1620760E+00 -0.2084058E+00 -0.4632981E-01
136 3.127050 -3.223515 -0.105223 0.2355197E+00 0.8640648E+00 0.2986365E+01 0.7163284E+01 0.1350976E-01 0.4019084E+00 -0.5878006E+00 -0.1858922E+00
137 2.876041 -1.993916 0.794554 0.9499441E-01 0.3818164E+00 0.4444313E+00 0.3569347E+01 0.1178535E-02 0.1204208E+00 -0.1453876E+00 -0.2496676E-01
139 -1.997955 -3.064200 -0.717794 0.1512496E+00 0.5690130E+00 0.1189745E+01 0.5199736E+01 0.1139492E+00 0.2181154E+00 -0.2939775E+00 -0.7586214E-01
140 -1.723967 -0.558708 -1.757734 0.4699969E-01 0.1869415E+00 0.8872739E-01 0.2256312E+01 0.1110985E-01 0.4873185E-01 -0.5072832E-01 -0.1996472E-02
141 -1.796511 -0.566674 2.848859 0.1513340E+00 0.6344507E+00 0.1298361E+01 0.4667770E+01 0.2156216E-01 0.2291364E+00 -0.2996601E+00 -0.7052369E-01
142 -2.759947 0.485714 -1.851162 0.7916319E-01 0.3338375E+00 0.3136939E+00 0.3012660E+01 0.5889976E-02 0.9754538E-01 -0.1116314E+00 -0.1408599E-01
143 -2.970250 0.847003 2.040647 0.1411953E+00 0.5622941E+00 0.1061535E+01 0.4691915E+01 0.3681851E-01 0.2036422E+00 -0.2667109E+00 -0.6306867E-01
144 -0.569357 1.777419 -2.746245 0.1461500E+00 0.6233380E+00 0.1221415E+01 0.4482853E+01 0.1834744E-01 0.2203202E+00 -0.2848059E+00 -0.6448569E-01
145 -0.565714 2.753240 -1.750655 0.1411406E+00 0.5906044E+00 0.1111044E+01 0.4464125E+01 0.9438866E-02 0.2082896E+00 -0.2689281E+00 -0.6063847E-01
146 0.826911 -2.998079 2.032911 0.1443251E+00 0.5731971E+00 0.1093436E+01 0.4773962E+01 0.7044651E-01 0.2095504E+00 -0.2758015E+00 -0.6625113E-01
148 1.930282 -0.844911 3.000837 0.1467853E+00 0.5825874E+00 0.1155717E+01 0.4831215E+01 0.3585696E-01 0.2143731E+00 -0.2830994E+00 -0.6872627E-01
149 1.644487 -0.534500 1.661886 0.3463787E-01 0.1327155E+00 0.3953577E-01 0.1911071E+01 0.6312562E-01 0.3268711E-01 -0.3219535E-01 0.4917604E-03
150 1.872370 -0.676624 -3.042503 0.2280684E+00 0.8592983E+00 0.2843028E+01 0.6827228E+01 0.1528652E-01 0.3876591E+00 -0.5604936E+00 -0.1728345E+00
151 3.060849 1.988766 -0.844171 0.1871620E+00 0.7231946E+00 0.1888527E+01 0.5835180E+01 0.5804918E-01 0.2963645E+00 -0.4119304E+00 -0.1155659E+00
152 2.825501 1.822405 0.577290 0.1353262E+00 0.5648382E+00 0.1001878E+01 0.4351698E+01 0.1946979E-01 0.1965566E+00 -0.2519036E+00 -0.5534703E-01
153 3.279056 3.183380 0.035795 0.2293144E+00 0.8106397E+00 0.2737489E+01 0.7303051E+01 0.3757573E-02 0.3817792E+00 -0.5608985E+00 -0.1791193E+00
154 -3.216352 0.054013 -3.206820 0.2335436E+00 0.8597940E+00 0.2942253E+01 0.7098480E+01 0.2197357E-01 0.3976003E+00 -0.5802520E+00 -0.1826518E+00
155 -3.165329 -0.040468 3.264638 0.2412600E+00 0.8789179E+00 0.3128012E+01 0.7330616E+01 0.1521330E-02 0.4149451E+00 -0.6101607E+00 -0.1952156E+00
156 -0.759253 -3.420373 -1.271897 0.3077917E+00 -0.1579002E+01 0.5318429E+01 -0.6123390E+01 0.2302043E-02 0.1397016E+00 -0.6741538E+00 -0.5344522E+00
158 -0.610794 -2.802241 1.863135 0.1483766E+00 0.6219614E+00 0.1222602E+01 0.4607431E+01 0.3905147E-01 0.2230621E+00 -0.2906338E+00 -0.6757173E-01
159 0.290432 0.312934 -0.417985 0.1994663E+00 0.6837953E+00 0.2163312E+01 0.6862300E+01 0.3883978E-02 0.3094829E+00 -0.4480170E+00 -0.1385341E+00
160 1.733067 -2.938079 -0.588005 0.2196203E+00 0.8618142E+00 0.2708021E+01 0.6392248E+01 0.2405931E-01 0.3731745E+00 -0.5308954E+00 -0.1577209E+00
161 1.925613 -3.005034 0.836743 0.1244938E+00 0.4851258E+00 0.7976280E+00 0.4408981E+01 0.1937505E-01 0.1699756E+00 -0.2186697E+00 -0.4869413E-01
162 1.718501 1.654418 -0.552164 0.2738418E-01 0.1095128E+00 0.2461881E-01 0.1565481E+01 0.2709633E-01 0.2539548E-01 -0.2341276E-01 0.1982724E-02
163 1.875968 2.788352 0.550898 0.9698732E-01 0.4045090E+00 0.4830991E+00 0.3487733E+01 0.1080553E-01 0.1262023E+00 -0.1512774E+00 -0.2507505E-01
164 2.963319 0.768788 -2.028944 0.6468543E-01 0.2631913E+00 0.1919341E+00 0.2729098E+01 0.3438384E-02 0.7379333E-01 -0.8178884E-01 -0.7995508E-02
165 -2.968107 -0.935912 -2.061933 0.1292836E+00 0.5004735E+00 0.8639160E+00 0.4551327E+01 0.2543552E-01 0.1783214E+00 -0.2315243E+00 -0.5320299E-01
166 -0.812856 2.014357 2.968678 0.1032658E+00 0.4075259E+00 0.5227905E+00 0.3843431E+01 0.1828301E-01 0.1331834E+00 -0.1644853E+00 -0.3130191E-01
168 -2.747639 -0.544159 1.856051 0.1283183E+00 0.5359273E+00 0.9042600E+00 0.4197476E+01 0.1308672E-01 0.1830521E+00 -0.2321224E+00 -0.4907030E-01
169 -1.853551 -2.762246 0.609754 0.1217116E+00 0.5037059E+00 0.8007434E+00 0.4089368E+01 0.2159448E-01 0.1697776E+00 -0.2136288E+00 -0.4385114E-01
170 -2.786951 -1.773477 0.589011 0.1486388E+00 0.6239527E+00 0.1246791E+01 0.4606262E+01 0.1785251E-01 0.2237459E+00 -0.2915035E+00 -0.6775767E-01
171 -2.090080 -0.893286 -3.248859 0.2336344E+00 0.9017485E+00 0.3043539E+01 0.6772604E+01 0.1612460E-01 0.4047575E+00 -0.5840778E+00 -0.1793204E+00
172 2.760932 0.579695 1.838859 0.1366121E+00 0.5768115E+00 0.1049346E+01 0.4329069E+01 0.1241240E-01 0.2001793E+00 -0.2561557E+00 -0.5597640E-01
173 -0.414369 0.332433 0.336233 0.1957834E+00 0.6521573E+00 0.2016228E+01 0.6975153E+01 0.3084907E-02 0.2982303E+00 -0.4334212E+00 -0.1351909E+00
174 2.709346 -1.840534 -0.627685 0.1433306E+00 0.5881965E+00 0.1135291E+01 0.4598915E+01 0.9316872E-02 0.2107438E+00 -0.2744385E+00 -0.6369470E-01
175 -0.469095 -0.393078 -0.396378 0.2055205E+00 0.7499142E+00 0.2429192E+01 0.6576983E+01 0.3632221E-01 0.3304929E+00 -0.4735072E+00 -0.1430143E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -0.001028 -0.059606 2.312152 0.4314528E-02 0.1782936E-01 0.1386870E-03 0.4419429E+00 -0.3304842E+00 0.3299875E-02 -0.2142410E-02 0.1157465E-02
63 -1.158504 1.089873 -1.130620 0.5260773E-02 0.2180068E-01 0.1693716E-03 0.5029896E+00 -0.2132179E+00 0.4090343E-02 -0.2730516E-02 0.1359827E-02
65 -2.380755 0.019585 0.048816 0.4983466E-02 0.2101082E-01 0.2190173E-03 0.4768583E+00 -0.3596861E+00 0.3919269E-02 -0.2585834E-02 0.1333436E-02
75 2.333538 0.038302 -0.002063 0.3836786E-02 0.1589193E-01 0.1193543E-03 0.4077392E+00 -0.3248711E+00 0.2918645E-02 -0.1864308E-02 0.1054337E-02
77 0.064728 2.299921 0.011165 0.4280683E-02 0.1775252E-01 0.1390555E-03 0.4380682E+00 -0.3360487E+00 0.3282787E-02 -0.2127444E-02 0.1155343E-02
84 -0.135110 -0.486130 -2.584281 0.2757722E-02 0.1110943E-01 0.7178175E-04 0.3363867E+00 -0.6793650E+00 0.2007283E-02 -0.1237208E-02 0.7700748E-03
85 0.695696 -1.412946 -1.592562 0.2768647E-02 0.1102207E-01 0.5914145E-04 0.3412947E+00 -0.8846336E+00 0.1993751E-02 -0.1231987E-02 0.7617649E-03
98 1.871257 1.761530 -1.789862 0.1116917E-01 0.4983499E-01 0.9609675E-03 0.7716974E+00 -0.4275936E+00 0.9908229E-02 -0.7357710E-02 0.2550519E-02
115 -1.824712 1.824743 1.863238 0.1204948E-01 0.5456014E-01 0.1150223E-02 0.7998673E+00 -0.5866685E+00 0.1091173E-01 -0.8183418E-02 0.2728309E-02
120 -0.115919 -2.375955 -0.103776 0.3964102E-02 0.1639620E-01 0.1065565E-03 0.4172965E+00 -0.2741283E+00 0.3017786E-02 -0.1936523E-02 0.1081263E-02
122 -1.102570 -1.123355 1.175172 0.4966147E-02 0.2048932E-01 0.1524025E-03 0.4861663E+00 -0.1803375E+00 0.3829938E-02 -0.2537545E-02 0.1292393E-02
135 1.097404 1.114136 1.036522 0.4267466E-02 0.1731983E-01 0.1111457E-03 0.4467038E+00 -0.1314794E+00 0.3209007E-02 -0.2088055E-02 0.1120951E-02
167 1.756619 -1.826934 1.832252 0.1180180E-01 0.5362316E-01 0.1080609E-02 0.7861548E+00 -0.4898634E+00 0.1069370E-01 -0.7981605E-02 0.2712092E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 83 1 13 2.502610 2.503625 29
2 121 1 24 1.967093 1.967657 24
3 158 1 26 1.892604 1.893288 23
4 130 1 33 1.968538 1.969351 26
5 146 1 39 1.913360 1.914118 23
6 82 1 41 1.730462 1.730480 24
7 87 2 13 1.566815 1.566847 22
8 175 2 14 1.549876 1.549995 21
9 159 2 15 1.564826 1.564872 21
10 173 2 16 1.573342 1.573353 21
11 124 3 15 2.371091 2.372463 27
12 144 3 23 1.920804 1.921245 24
13 145 3 25 1.937413 1.937865 23
14 123 3 34 1.928000 1.928631 24
15 100 3 40 1.948198 1.948788 23
16 128 3 43 1.741675 1.741681 22
17 64 4 16 2.493310 2.494370 29
18 125 4 22 1.934873 1.935409 25
19 126 4 27 1.854861 1.855374 23
20 166 4 35 2.050359 2.051108 25
21 78 4 38 1.917419 1.918159 27
22 127 4 44 1.735485 1.735499 25
23 131 5 13 2.438603 2.439693 27
24 174 5 18 1.931410 1.931834 23
25 160 5 28 1.774699 1.774818 22
26 137 5 29 2.106707 2.107254 25
27 161 5 39 1.997728 1.998298 23
28 136 5 45 1.750721 1.750742 22
29 162 6 15 2.608160 2.609203 29
30 152 6 20 1.928525 1.929101 23
31 163 6 27 2.065426 2.066044 26
32 151 6 31 1.812487 1.812873 25
33 101 6 40 1.951991 1.952723 23
34 153 6 46 1.734514 1.734536 23
35 114 7 16 2.437582 2.438583 27
36 57 7 19 1.824789 1.825144 22
37 116 7 25 1.940786 1.941156 25
38 58 7 32 1.954539 1.955126 25
39 117 7 38 2.014071 2.014673 25
40 113 7 47 1.746769 1.746782 23
41 112 8 14 2.367038 2.368637 29
42 170 8 17 1.916411 1.916895 23
43 169 8 26 1.996693 1.997149 23
44 55 8 30 1.910300 1.910907 23
45 139 8 37 1.927832 1.929139 25
46 54 8 48 1.740331 1.740341 21
47 140 9 14 2.387007 2.388608 27
48 142 9 19 2.170181 2.170519 25
49 62 9 23 1.951386 1.951810 25
50 165 9 30 1.981985 1.982603 24
51 171 9 36 1.752858 1.752871 21
52 154 9 49 1.754099 1.754120 22
53 67 10 16 2.459857 2.460989 29
54 168 10 17 1.975891 1.976311 24
55 141 10 24 1.909441 1.909983 26
56 143 10 32 1.946695 1.947305 25
57 69 10 35 1.883378 1.883876 27
58 155 10 50 1.741521 1.741526 22
59 149 11 13 2.528198 2.529219 29
60 172 11 20 1.948205 1.948619 23
61 110 11 22 1.953328 1.953849 26
62 104 11 29 1.868798 1.869257 23
63 148 11 33 1.930934 1.931451 23
64 109 11 51 1.742075 1.742084 23
65 61 12 15 2.540828 2.541984 29
66 102 12 18 1.940492 1.941026 23
67 150 12 21 1.736294 1.736340 24
68 164 12 31 2.241242 2.241910 27
69 133 12 34 1.987305 1.988111 24
70 106 12 42 1.745275 1.745323 23
71 111 21 28 3.045138 3.057673 33
72 74 21 36 3.137371 3.139251 33
73 81 28 52 1.715987 1.717765 25
74 156 37 52 1.007388 1.007510 20

Timing

Factor
Cpu 52895.85
System 448.94
Elapsed 54302.28


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