GENERAL INFO

Title: /PMoW P01Mo00W12O40-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115202
Program: ADF 2019
Author: Buils, Jordi
Formula: HO40PW12
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: -2
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 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -428.0871 eV
Kinetic Energy 406.1533 eV
Coulomb (Steric+OrbInt) Energy -44.4486 eV
XC Energy -391.9360 eV
Solvation -5.1149 eV
Total Bonding Energy -463.4333 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066392
Orthogonalized Fragments: 0.00051163936060
SCF: 0.00036594767441

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
-7.97447632 7.55823416 -2.23605949 11.21245460

Quadrupole moment

XX YY ZZ XY XZ YZ
11.52762580 -34.96877970 10.89814395 7.53116126 -9.77285121 -19.05878706

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.112386 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.734 41.945 226.569 318.248
Internal Energy (kcal.mol-1): 0.889 0.889 131.884 133.661
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.663 226.625
G (kJ.mol-1 // kcal.mol-1) -44549.8 // -10647.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.096101 -2.551899 2.550147
W -0.081519 -2.562184 -2.546570
W 0.122005 2.532568 -2.570355
W -0.080364 2.542089 2.561842
W 2.554173 -2.553189 0.099861
W 2.544917 2.549594 -0.096793
W -2.505608 2.501714 0.091883
W -2.548760 -2.547815 -0.095654
W -2.528626 -0.128395 -2.574561
W -2.547599 0.079804 2.560887
W 2.554230 -0.096452 2.550027
W 2.558240 0.084408 -2.547513
O 0.877871 -0.877767 0.900741
O -0.898912 -0.898193 -0.913114
O 0.897055 0.899799 -0.912185
O -0.921231 0.919163 0.859208
O -3.019698 -1.166127 1.171035
O 3.020366 -1.175056 -1.171643
O -2.991015 1.169859 -1.140137
O 3.011023 1.175993 1.173900
O 1.169270 -1.171239 -3.020561
O 1.174387 1.183252 3.034821
O -1.168426 1.165949 -3.006759
O -1.181454 -1.173734 3.031509
O -1.167911 2.992415 -1.144133
O -1.174031 -3.014408 1.172587
O 1.158862 3.018068 1.168264
O 1.175843 -3.024327 -1.171574
O 3.377097 -1.490445 1.493435
O -3.378266 -1.483289 -1.495999
O 3.372693 1.495037 -1.498420
O -3.360480 1.497446 1.472901
O 1.486859 -1.485040 3.376451
O 1.499772 1.493827 -3.399364
O -1.494877 1.493174 3.367319
O -1.494785 -1.504307 -3.402229
O -1.495106 -3.373549 -1.499884
O -1.506410 3.353609 1.468411
O 1.492696 -3.374775 1.494048
O 1.484699 3.379723 -1.498187
O -0.186542 -3.751691 3.746852
O 0.206619 -3.763031 -3.740885
O -0.200430 3.742723 -3.746065
O 0.179144 3.759862 3.744469
O 3.752783 -3.750471 -0.182824
O 3.739418 3.751168 0.188993
O -3.791728 3.799498 -0.197014
O -3.749929 -3.743407 0.187276
O -3.742178 0.196846 -3.745869
O -3.760375 -0.184481 3.747695
O 3.754500 0.187210 3.745922
O 3.759039 -0.203549 -3.741992
P -0.004867 0.004478 -0.019528
H -4.188429 3.993542 -1.074371

Total CPs

Type CP Number
3,-3 54
3,+1 36
3,-1 77
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.096101 -2.551899 2.550147 0.4361414E+07
2 -0.081519 -2.562184 -2.546570 0.4361414E+07
3 0.122005 2.532568 -2.570355 0.4361414E+07
4 -0.080364 2.542089 2.561842 0.4361414E+07
5 2.554173 -2.553189 0.099861 0.4361414E+07
6 2.544917 2.549594 -0.096793 0.4361414E+07
7 -2.505608 2.501714 0.091883 0.4361414E+07
8 -2.548760 -2.547815 -0.095654 0.4361414E+07
9 -2.528626 -0.128395 -2.574561 0.4361414E+07
10 -2.547599 0.079804 2.560887 0.4361414E+07
11 2.554230 -0.096452 2.550027 0.4361414E+07
12 2.558240 0.084408 -2.547513 0.4361414E+07
13 0.877871 -0.877767 0.900741 0.3187858E+03
14 -0.898912 -0.898193 -0.913114 0.3187797E+03
15 0.897055 0.899799 -0.912185 0.3187795E+03
16 -0.921231 0.919163 0.859208 0.3187776E+03
17 -3.019698 -1.166127 1.171035 0.3188764E+03
18 3.020366 -1.175056 -1.171643 0.3188744E+03
19 -2.991015 1.169859 -1.140137 0.3189352E+03
20 3.011023 1.175993 1.173900 0.3188750E+03
21 1.169270 -1.171239 -3.020561 0.3188763E+03
22 1.174387 1.183252 3.034821 0.3188775E+03
23 -1.168426 1.165949 -3.006759 0.3188729E+03
24 -1.181454 -1.173734 3.031509 0.3188768E+03
25 -1.167911 2.992415 -1.144133 0.3189236E+03
26 -1.174031 -3.014408 1.172587 0.3188751E+03
27 1.158862 3.018068 1.168264 0.3188765E+03
28 1.175843 -3.024327 -1.171574 0.3188744E+03
29 3.377097 -1.490445 1.493435 0.3189745E+03
30 -3.378266 -1.483289 -1.495999 0.3189797E+03
31 3.372693 1.495037 -1.498420 0.3189766E+03
32 -3.360480 1.497446 1.472901 0.3190044E+03
33 1.486859 -1.485040 3.376451 0.3189756E+03
34 1.499772 1.493827 -3.399364 0.3189812E+03
35 -1.494877 1.493174 3.367319 0.3189727E+03
36 -1.494785 -1.504307 -3.402229 0.3189821E+03
37 -1.495106 -3.373549 -1.499884 0.3189764E+03
38 -1.506410 3.353609 1.468411 0.3190110E+03
39 1.492696 -3.374775 1.494048 0.3189749E+03
40 1.484699 3.379723 -1.498187 0.3189801E+03
41 -0.186542 -3.751691 3.746852 0.3194347E+03
42 0.206619 -3.763031 -3.740885 0.3194353E+03
43 -0.200430 3.742723 -3.746065 0.3194416E+03
44 0.179144 3.759862 3.744469 0.3194430E+03
45 3.752783 -3.750471 -0.182824 0.3194364E+03
46 3.739418 3.751168 0.188993 0.3194333E+03
47 -3.791728 3.799498 -0.197014 0.3186913E+03
48 -3.749929 -3.743407 0.187276 0.3194334E+03
49 -3.742178 0.196846 -3.745869 0.3194433E+03
50 -3.760375 -0.184481 3.747695 0.3194415E+03
51 3.754500 0.187210 3.745922 0.3194352E+03
52 3.759039 -0.203549 -3.741992 0.3194349E+03
53 -0.004867 0.004478 -0.019528 0.2439501E+04
54 -4.188429 3.993542 -1.074371 0.4413086E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.983035 -1.986881 -1.996606 0.1266121E-01 0.5985287E-01 0.2108556E-02 0.7918696E+00 -0.1151350E+01 0.1195030E-01 -0.8937378E-02 0.3012920E-02
56 -2.108464 -1.231043 -1.136466 0.2586427E-01 0.1046178E+00 0.1560219E-01 0.1489960E+01 -0.6446077E+01 0.2393115E-01 -0.2170784E-01 0.2223302E-02
57 -1.678161 0.509558 -0.577687 0.9259001E-02 0.3974590E-01 0.1242006E-02 0.7078279E+00 -0.1428908E+01 0.7796536E-02 -0.5656597E-02 0.2139939E-02
62 -1.113951 -1.252322 -2.127183 0.2534230E-01 0.1010419E+00 0.1428138E-01 0.1491152E+01 -0.5117896E+01 0.2311818E-01 -0.2097589E-01 0.2142290E-02
63 -1.758849 -1.755082 1.761710 0.1246795E-01 0.6318261E-01 0.2656320E-02 0.7311516E+00 -0.1244309E+01 0.1245527E-01 -0.9114890E-02 0.3340381E-02
64 -0.551703 -1.679598 0.534336 0.8608926E-02 0.3578781E-01 0.1017503E-02 0.6962947E+00 -0.1440703E+01 0.7002920E-02 -0.5058889E-02 0.1944031E-02
66 -0.578209 -0.513989 1.680819 0.8279383E-02 0.3410854E-01 0.9166753E-03 0.6845628E+00 -0.1431291E+01 0.6657650E-02 -0.4788165E-02 0.1869485E-02
67 -1.691941 -0.536704 0.525420 0.8619092E-02 0.3570810E-01 0.1015505E-02 0.6992228E+00 -0.1443486E+01 0.6991680E-02 -0.5056335E-02 0.1935345E-02
68 -1.983253 1.978890 1.992545 0.1294312E-01 0.6281857E-01 0.2331615E-02 0.7826907E+00 -0.1156036E+01 0.1251841E-01 -0.9332173E-02 0.3186235E-02
69 0.032958 -0.031669 2.913159 0.4779992E-02 0.1954032E-01 0.4682246E-03 0.4783290E+00 -0.6790424E+01 0.3646166E-02 -0.2407252E-02 0.1238914E-02
72 -0.538652 0.538825 -1.688314 0.9014862E-02 0.3773354E-01 0.1139746E-02 0.7131007E+00 -0.1449410E+01 0.7410081E-02 -0.5386779E-02 0.2023303E-02
73 -2.901643 -0.123374 -0.116632 0.5085029E-02 0.2125370E-01 0.5133848E-03 0.4875296E+00 -0.2992681E+01 0.3974025E-02 -0.2634626E-02 0.1339400E-02
75 2.096983 -1.204781 1.144583 0.2459964E-01 0.9872047E-01 0.1388838E-01 0.1452403E+01 -0.6574944E+01 0.2242766E-01 -0.2017520E-01 0.2252458E-02
82 0.125726 2.900980 -0.123230 0.5144771E-02 0.2148229E-01 0.5251511E-03 0.4918234E+00 -0.3007116E+01 0.4020611E-02 -0.2670649E-02 0.1349962E-02
84 1.758066 -1.760053 -1.757630 0.1244727E-01 0.6307728E-01 0.2647371E-02 0.7303492E+00 -0.1243186E+01 0.1243240E-01 -0.9095477E-02 0.3336922E-02
88 -0.994962 2.099160 1.355041 0.2645285E-01 0.1042405E+00 0.1344418E-01 0.1552498E+01 -0.2659167E+01 0.2411646E-01 -0.2217280E-01 0.1943661E-02
89 0.549119 -1.683631 -0.542641 0.8521490E-02 0.3523605E-01 0.9924675E-03 0.6952673E+00 -0.1447276E+01 0.6893445E-02 -0.4977877E-02 0.1915568E-02
91 1.681501 -0.548045 -0.542714 0.8554165E-02 0.3539127E-01 0.1002355E-02 0.6966474E+00 -0.1448576E+01 0.6925847E-02 -0.5003876E-02 0.1921971E-02
92 1.169173 -1.166901 2.108301 0.2528826E-01 0.1030193E+00 0.1529475E-01 0.1457335E+01 -0.7967702E+01 0.2342546E-01 -0.2109609E-01 0.2329374E-02
93 0.055628 0.050457 -2.894877 0.5037225E-02 0.2053229E-01 0.5272837E-03 0.4967769E+00 -0.1367702E+02 0.3847047E-02 -0.2561021E-02 0.1286025E-02
94 0.541360 -0.540400 -1.693241 0.8803105E-02 0.3667620E-01 0.1072478E-02 0.7051617E+00 -0.1444588E+01 0.7190310E-02 -0.5211570E-02 0.1978739E-02
96 -0.512701 1.677179 -0.575287 0.9275010E-02 0.3970527E-01 0.1238176E-02 0.7105954E+00 -0.1427913E+01 0.7793143E-02 -0.5659970E-02 0.2133173E-02
97 0.514568 0.578498 1.682286 0.8240197E-02 0.3389420E-01 0.9044183E-03 0.6834664E+00 -0.1430333E+01 0.6614264E-02 -0.4754979E-02 0.1859286E-02
98 1.677955 0.552292 0.535122 0.8621002E-02 0.3586330E-01 0.1022188E-02 0.6964540E+00 -0.1441129E+01 0.7017931E-02 -0.5070037E-02 0.1947894E-02
100 1.985026 1.983370 -1.995878 0.1266262E-01 0.5988185E-01 0.2108851E-02 0.7916331E+00 -0.1150070E+01 0.1195549E-01 -0.8940525E-02 0.3014969E-02
101 1.221922 2.109979 -1.145263 0.2582136E-01 0.1044735E+00 0.1558101E-01 0.1487894E+01 -0.6569047E+01 0.2388915E-01 -0.2165992E-01 0.2229231E-02
102 0.532731 1.690356 0.524675 0.8670993E-02 0.3597442E-01 0.1031060E-02 0.7010260E+00 -0.1443863E+01 0.7046528E-02 -0.5099452E-02 0.1947076E-02
103 1.751639 1.759665 1.762240 0.1246457E-01 0.6315259E-01 0.2654250E-02 0.7311685E+00 -0.1245335E+01 0.1244940E-01 -0.9110649E-02 0.3338750E-02
111 2.107324 1.185982 -1.182419 0.2573115E-01 0.1048483E+00 0.1592130E-01 0.1473953E+01 -0.8394647E+01 0.2391395E-01 -0.2161582E-01 0.2298129E-02
112 -2.102189 0.995591 1.350314 0.2646675E-01 0.1041977E+00 0.1357275E-01 0.1554495E+01 -0.2744750E+01 0.2411524E-01 -0.2218105E-01 0.1934193E-02
120 -1.742494 1.741478 -1.752813 0.1276089E-01 0.6493140E-01 0.2822028E-02 0.7395374E+00 -0.1257973E+01 0.1282270E-01 -0.9412550E-02 0.3410150E-02
126 1.205799 -2.095908 1.144731 0.2464938E-01 0.9899531E-01 0.1397880E-01 0.1453255E+01 -0.6658940E+01 0.2249361E-01 -0.2023840E-01 0.2255215E-02
128 1.990559 -1.988584 1.992926 0.1268186E-01 0.6021901E-01 0.2176189E-02 0.7891949E+00 -0.1162735E+01 0.1201669E-01 -0.8978628E-02 0.3038062E-02
135 -1.187677 -2.108508 -1.180726 0.2570494E-01 0.1047586E+00 0.1590499E-01 0.1472712E+01 -0.8522052E+01 0.2388807E-01 -0.2158649E-01 0.2301580E-02
140 -1.192783 1.179865 2.087289 0.2474054E-01 0.9947175E-01 0.1436385E-01 0.1455220E+01 -0.8304749E+01 0.2261001E-01 -0.2035209E-01 0.2257924E-02
153 1.241894 1.121869 -2.125670 0.2544258E-01 0.1018101E+00 0.1458885E-01 0.1489674E+01 -0.5458108E+01 0.2328767E-01 -0.2112282E-01 0.2164849E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -2.970594 -1.969758 -0.839760 0.1414687E+00 0.5643650E+00 0.1071573E+01 0.4689794E+01 0.2561747E-01 0.2043423E+00 -0.2675934E+00 -0.6325106E-01
60 -2.783117 -1.807990 0.578201 0.1420220E+00 0.6000121E+00 0.1141982E+01 0.4439959E+01 0.8808607E-02 0.2110032E+00 -0.2720035E+00 -0.6100022E-01
61 -1.688393 -1.687030 -0.496971 0.3916184E-01 0.1559559E+00 0.5578757E-01 0.1995490E+01 0.1090373E-01 0.3895968E-01 -0.3893038E-01 0.2930412E-04
70 -1.815037 -0.588281 2.795356 0.1493839E+00 0.6303953E+00 0.1273449E+01 0.4597341E+01 0.9754113E-02 0.2258218E+00 -0.2940448E+00 -0.6822297E-01
71 -1.678228 -0.503187 -1.706486 0.4107440E-01 0.1645992E+00 0.6309071E-01 0.2047093E+01 0.1378274E-01 0.4147278E-01 -0.4179575E-01 -0.3229790E-03
78 -0.561898 2.760068 -1.810607 0.1272946E+00 0.5325474E+00 0.8962687E+00 0.4168100E+01 0.1314165E-01 0.1812459E+00 -0.2293549E+00 -0.4810901E-01
81 -0.836228 2.957495 1.973063 0.1317799E+00 0.5292887E+00 0.9254986E+00 0.4442930E+01 0.3581019E-01 0.1861978E+00 -0.2400734E+00 -0.5387563E-01
83 -0.494903 1.696209 1.675905 0.3714855E-01 0.1459167E+00 0.4836026E-01 0.1953191E+01 0.1657233E-01 0.3619457E-01 -0.3590998E-01 0.2845924E-03
85 0.588183 -2.792132 -1.809899 0.1467469E+00 0.6201641E+00 0.1227360E+01 0.4536507E+01 0.8987403E-02 0.2205848E+00 -0.2861286E+00 -0.6554377E-01
87 0.583800 -1.817050 -2.782749 0.1432085E+00 0.6043887E+00 0.1160164E+01 0.4469354E+01 0.8231426E-02 0.2132826E+00 -0.2754680E+00 -0.6218540E-01
90 0.478650 -1.679057 1.689354 0.3864901E-01 0.1537818E+00 0.5415540E-01 0.1979728E+01 0.1118673E-01 0.3831556E-01 -0.3818566E-01 0.1298974E-03
105 1.969025 2.971871 -0.841490 0.1419326E+00 0.5665672E+00 0.1079830E+01 0.4697123E+01 0.2624337E-01 0.2053127E+00 -0.2689836E+00 -0.6367089E-01
106 1.802896 2.782598 0.576125 0.1415137E+00 0.5974108E+00 0.1132191E+01 0.4432724E+01 0.8977176E-02 0.2099084E+00 -0.2704640E+00 -0.6055566E-01
107 1.684983 1.689145 -0.496973 0.3931983E-01 0.1567300E+00 0.5640530E-01 0.1999004E+01 0.1078973E-01 0.3917600E-01 -0.3916950E-01 0.6504172E-05
108 2.788171 -0.586253 -1.810436 0.1460056E+00 0.6171246E+00 0.1214078E+01 0.4520534E+01 0.8924061E-02 0.2190929E+00 -0.2839047E+00 -0.6481180E-01
109 2.973225 -0.837746 1.975744 0.1454856E+00 0.5822774E+00 0.1142632E+01 0.4762665E+01 0.2871267E-01 0.2125959E+00 -0.2796225E+00 -0.6702657E-01
110 2.780948 0.580691 1.813054 0.1433056E+00 0.6060029E+00 0.1165249E+01 0.4462488E+01 0.8329131E-02 0.2136788E+00 -0.2758569E+00 -0.6217811E-01
113 -1.784649 2.744899 -0.568560 0.1605956E+00 0.6766397E+00 0.1476911E+01 0.4832203E+01 0.1619324E-01 0.2490091E+00 -0.3288583E+00 -0.7984920E-01
114 -2.962433 -0.848327 -1.987237 0.1472946E+00 0.5884196E+00 0.1169763E+01 0.4811022E+01 0.3294343E-01 0.2160241E+00 -0.2849433E+00 -0.6891919E-01
115 -2.782852 -0.583206 1.816163 0.1448239E+00 0.6115359E+00 0.1189249E+01 0.4500475E+01 0.8581228E-02 0.2165977E+00 -0.2803115E+00 -0.6371376E-01
116 -3.186390 0.047481 -3.209415 0.2573278E+00 0.9256868E+00 0.3552874E+01 0.7749857E+01 0.2969226E-02 0.4531953E+00 -0.6749689E+00 -0.2217736E+00
117 -3.205210 -0.063212 3.204443 0.2576810E+00 0.9194303E+00 0.3543433E+01 0.7820450E+01 0.1507497E-02 0.4528367E+00 -0.6758158E+00 -0.2229791E+00
118 -2.757686 0.558962 -1.811206 0.1235867E+00 0.5160849E+00 0.8393397E+00 0.4094284E+01 0.1426389E-01 0.1740557E+00 -0.2190903E+00 -0.4503452E-01
119 -1.958205 2.935148 0.826941 0.1581764E+00 0.6266348E+00 0.1346667E+01 0.5087466E+01 0.2428733E-01 0.2372718E+00 -0.3178848E+00 -0.8061306E-01
122 -0.832987 1.972334 2.970995 0.1443663E+00 0.5776692E+00 0.1121031E+01 0.4739256E+01 0.2802056E-01 0.2103500E+00 -0.2762826E+00 -0.6593266E-01
124 0.588652 1.813227 2.797597 0.1508595E+00 0.6362811E+00 0.1300165E+01 0.4630047E+01 0.1008782E-01 0.2287973E+00 -0.2985244E+00 -0.6972705E-01
125 -0.367229 -0.360453 -0.381722 0.2039359E+00 0.7427176E+00 0.2421892E+01 0.6555599E+01 0.1282343E-02 0.3266595E+00 -0.4676396E+00 -0.1409801E+00
127 0.838659 -2.970840 1.976136 0.1449148E+00 0.5799840E+00 0.1132794E+01 0.4750270E+01 0.2816025E-01 0.2114590E+00 -0.2779220E+00 -0.6646302E-01
130 0.835247 -1.972047 2.970744 0.1439096E+00 0.5749546E+00 0.1112994E+01 0.4736557E+01 0.2782270E-01 0.2092968E+00 -0.2748550E+00 -0.6555817E-01
131 1.973982 -0.834464 2.970765 0.1443530E+00 0.5768808E+00 0.1120625E+01 0.4745007E+01 0.2836882E-01 0.2102011E+00 -0.2761820E+00 -0.6598090E-01
132 1.814257 -0.583425 -2.783143 0.1426552E+00 0.6019017E+00 0.1150354E+01 0.4458960E+01 0.8543531E-02 0.2121443E+00 -0.2738131E+00 -0.6166885E-01
133 1.680212 -0.478826 1.689399 0.3853687E-01 0.1532777E+00 0.5374676E-01 0.1976643E+01 0.1194440E-01 0.3817026E-01 -0.3802108E-01 0.1491741E-03
134 1.680871 -1.680402 0.493416 0.3668689E-01 0.1441615E+00 0.4693738E-01 0.1936193E+01 0.1055745E-01 0.3565711E-01 -0.3527384E-01 0.3832733E-03
136 -3.192081 3.185392 -0.095176 0.1791103E+00 0.6917968E+00 0.1763291E+01 0.5668945E+01 0.1140562E+00 0.2787061E+00 -0.3844629E+00 -0.1057569E+00
137 -2.940569 1.951973 0.828942 0.1554523E+00 0.6138758E+00 0.1293608E+01 0.5045002E+01 0.2577119E-01 0.2313545E+00 -0.3092401E+00 -0.7788555E-01
138 -1.800436 0.560986 -2.787787 0.1441620E+00 0.6108477E+00 0.1182956E+01 0.4471276E+01 0.9749068E-02 0.2156108E+00 -0.2785097E+00 -0.6289889E-01
139 -1.700015 0.493790 1.675413 0.3703472E-01 0.1456350E+00 0.4803808E-01 0.1946985E+01 0.1414445E-01 0.3608704E-01 -0.3576534E-01 0.3217033E-03
141 -1.975775 0.831464 2.970661 0.1437782E+00 0.5750590E+00 0.1111010E+01 0.4728488E+01 0.2683596E-01 0.2091415E+00 -0.2745182E+00 -0.6537673E-01
142 -1.683047 1.681306 0.466552 0.4930097E-01 0.1985392E+00 0.9567735E-01 0.2300697E+01 0.8100666E-02 0.5212230E-01 -0.5460981E-01 -0.2487506E-02
143 -0.376577 0.375482 0.333278 0.1991100E+00 0.6900010E+00 0.2197350E+01 0.6780348E+01 0.1145177E-01 0.3099355E+00 -0.4473707E+00 -0.1374352E+00
144 0.352320 -0.352524 0.354223 0.2051964E+00 0.7522430E+00 0.2465221E+01 0.6539401E+01 0.2338601E-02 0.3303413E+00 -0.4726218E+00 -0.1422805E+00
145 0.855932 1.967231 -2.993810 0.1528998E+00 0.6066668E+00 0.1262866E+01 0.4966010E+01 0.3691913E-01 0.2266409E+00 -0.3016150E+00 -0.7497416E-01
146 0.846167 2.964981 -1.986628 0.1469868E+00 0.5869741E+00 0.1164421E+01 0.4806087E+01 0.3222371E-01 0.2153727E+00 -0.2840019E+00 -0.6862917E-01
147 0.579128 2.779453 1.815061 0.1450900E+00 0.6127769E+00 0.1193749E+01 0.4505124E+01 0.8452567E-02 0.2171560E+00 -0.2811177E+00 -0.6396176E-01
148 2.972228 0.834604 -1.977402 0.1441419E+00 0.5750683E+00 0.1114925E+01 0.4748364E+01 0.2947975E-01 0.2096211E+00 -0.2754752E+00 -0.6585404E-01
149 3.192488 3.201008 0.057745 0.2570544E+00 0.9202191E+00 0.3531109E+01 0.7782101E+01 0.9491708E-03 0.4517548E+00 -0.6734548E+00 -0.2217000E+00
150 -2.963314 0.831892 1.974136 0.1346726E+00 0.5407997E+00 0.9698195E+00 0.4508602E+01 0.3632604E-01 0.1917271E+00 -0.2482542E+00 -0.5652714E-01
151 -0.564838 1.800994 -2.786057 0.1431277E+00 0.6061853E+00 0.1164789E+01 0.4451920E+01 0.9932113E-02 0.2134762E+00 -0.2754062E+00 -0.6192992E-01
152 0.499749 1.680512 -1.704184 0.4093054E-01 0.1640210E+00 0.6255162E-01 0.2042332E+01 0.1236070E-01 0.4129455E-01 -0.4158385E-01 -0.2893035E-03
154 1.983551 0.832490 -2.980789 0.1367919E+00 0.5471143E+00 0.9976606E+00 0.4574063E+01 0.2297276E-01 0.1954580E+00 -0.2541375E+00 -0.5867945E-01
155 -0.056762 -3.202362 3.198921 0.2572107E+00 0.9201365E+00 0.3533963E+01 0.7790692E+01 0.1137968E-02 0.4520436E+00 -0.6740530E+00 -0.2220094E+00
156 0.359810 0.367397 -0.381289 0.2040327E+00 0.7438359E+00 0.2426863E+01 0.6550919E+01 0.1154755E-02 0.3270063E+00 -0.4680537E+00 -0.1410474E+00
157 1.691482 0.484806 -1.694618 0.3941073E-01 0.1569079E+00 0.5669862E-01 0.2004437E+01 0.1310752E-01 0.3925599E-01 -0.3928500E-01 -0.2901040E-04
158 1.816073 0.583800 2.791716 0.1380670E+00 0.5845501E+00 0.1077963E+01 0.4347848E+01 0.8140533E-02 0.2033223E+00 -0.2605071E+00 -0.5718478E-01
159 3.204124 -3.202415 -0.053081 0.2575255E+00 0.9180067E+00 0.3534310E+01 0.7824702E+01 0.8422228E-03 0.4522982E+00 -0.6750947E+00 -0.2227965E+00
160 -3.199960 -3.195991 0.057338 0.2570569E+00 0.9199498E+00 0.3530375E+01 0.7784508E+01 0.9505828E-03 0.4517148E+00 -0.6734422E+00 -0.2217274E+00
161 -0.833374 -2.974509 -1.977764 0.1443086E+00 0.5757950E+00 0.1117807E+01 0.4751515E+01 0.2943123E-01 0.2099616E+00 -0.2759745E+00 -0.6601285E-01
162 -0.579781 -2.781654 1.812438 0.1429975E+00 0.6045597E+00 0.1159540E+01 0.4457126E+01 0.8311976E-02 0.2130349E+00 -0.2749299E+00 -0.6189497E-01
163 -0.052346 3.188497 -3.207612 0.2572825E+00 0.9250116E+00 0.3549947E+01 0.7753236E+01 0.2381247E-02 0.4529950E+00 -0.6747371E+00 -0.2217421E+00
164 -1.965846 -0.861656 -2.997589 0.1546845E+00 0.6130494E+00 0.1293941E+01 0.5010287E+01 0.3854471E-01 0.2301563E+00 -0.3070502E+00 -0.7689393E-01
165 0.060057 3.202414 3.203128 0.2577290E+00 0.9199786E+00 0.3546104E+01 0.7818212E+01 0.1844337E-02 0.4530209E+00 -0.6760472E+00 -0.2230263E+00
166 2.973007 -1.975562 0.840673 0.1443544E+00 0.5781856E+00 0.1123739E+01 0.4734374E+01 0.2724688E-01 0.2104204E+00 -0.2762944E+00 -0.6587398E-01
167 2.776859 1.813802 0.579283 0.1435762E+00 0.6070990E+00 0.1170469E+01 0.4468458E+01 0.9546830E-02 0.2142164E+00 -0.2766580E+00 -0.6244161E-01
168 2.786026 -1.815343 -0.576637 0.1420842E+00 0.6017830E+00 0.1146331E+01 0.4430128E+01 0.8916106E-02 0.2113795E+00 -0.2723132E+00 -0.6093373E-01
169 -2.745839 1.783253 -0.566867 0.1638217E+00 0.6931418E+00 0.1548931E+01 0.4876146E+01 0.1614317E-01 0.2563512E+00 -0.3394169E+00 -0.8306572E-01
170 -1.976024 -2.968043 -0.841843 0.1431903E+00 0.5712706E+00 0.1099593E+01 0.4727454E+01 0.2764088E-01 0.2077391E+00 -0.2726605E+00 -0.6492143E-01
171 -1.812367 -2.779982 0.579227 0.1438516E+00 0.6078380E+00 0.1174451E+01 0.4477302E+01 0.9661479E-02 0.2147011E+00 -0.2774427E+00 -0.6274161E-01
172 -0.831445 -1.987958 -2.981672 0.1353381E+00 0.5415872E+00 0.9750910E+00 0.4539186E+01 0.2181667E-01 0.1926964E+00 -0.2499960E+00 -0.5729961E-01
173 -0.583225 -1.814464 2.790054 0.1393048E+00 0.5897948E+00 0.1098896E+01 0.4373767E+01 0.7941405E-02 0.2057835E+00 -0.2641183E+00 -0.5833480E-01
174 -0.483054 -1.694013 -1.694704 0.3930010E-01 0.1563440E+00 0.5627386E-01 0.2002265E+01 0.1443615E-01 0.3910074E-01 -0.3911550E-01 -0.1475524E-04
175 2.966263 1.976370 -0.841665 0.1433945E+00 0.5716967E+00 0.1102306E+01 0.4735162E+01 0.2790900E-01 0.2080776E+00 -0.2732311E+00 -0.6515345E-01
176 1.816284 -2.787663 -0.576546 0.1416020E+00 0.5997233E+00 0.1138105E+01 0.4420225E+01 0.9095698E-02 0.2104086E+00 -0.2708863E+00 -0.6047772E-01
177 3.209225 -0.071315 -3.195101 0.2571874E+00 0.9208757E+00 0.3535502E+01 0.7783259E+01 0.1273672E-02 0.4521216E+00 -0.6740242E+00 -0.2219026E+00
178 3.204962 0.056968 3.198365 0.2572538E+00 0.9201286E+00 0.3534756E+01 0.7792934E+01 0.1369256E-02 0.4521257E+00 -0.6742192E+00 -0.2220935E+00
179 1.977140 -2.971367 0.841019 0.1446815E+00 0.5794038E+00 0.1128983E+01 0.4742277E+01 0.2757785E-01 0.2110545E+00 -0.2772581E+00 -0.6620358E-01
180 0.074308 -3.213202 -3.194083 0.2572239E+00 0.9208415E+00 0.3536099E+01 0.7785394E+01 0.1490394E-02 0.4521867E+00 -0.6741629E+00 -0.2219763E+00
181 -4.099858 3.948685 -0.884249 0.3262949E+00 -0.1822528E+01 0.6380788E+01 -0.5847308E+01 0.1803832E-02 0.1402822E+00 -0.7361964E+00 -0.5959143E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.107938 -1.093267 1.109913 0.4921443E-02 0.2010207E-01 0.1468642E-03 0.4881197E+00 -0.6766839E-01 0.3759188E-02 -0.2492858E-02 0.1266330E-02
65 -1.835698 -1.843176 -1.851891 0.1244759E-01 0.5718365E-01 0.1318814E-02 0.8056572E+00 -0.7187052E+00 0.1145021E-01 -0.8604506E-02 0.2845703E-02
74 1.091604 1.105977 1.112562 0.4925733E-02 0.2011854E-01 0.1471073E-03 0.4884291E+00 -0.7584977E-01 0.3762526E-02 -0.2495418E-02 0.1267108E-02
76 -2.356307 -0.038089 -0.024808 0.4528940E-02 0.1905438E-01 0.1773243E-03 0.4483452E+00 -0.3159602E+00 0.3531686E-02 -0.2299777E-02 0.1231909E-02
77 -0.031955 0.033775 2.352093 0.4213114E-02 0.1728648E-01 0.1418889E-03 0.4381052E+00 -0.2480935E+00 0.3196635E-02 -0.2071649E-02 0.1124986E-02
79 -1.095147 1.092852 -1.136026 0.5220007E-02 0.2204686E-01 0.1748696E-03 0.4909660E+00 -0.1757193E+00 0.4125488E-02 -0.2739260E-02 0.1386228E-02
80 0.032094 2.350855 -0.023213 0.4566703E-02 0.1919151E-01 0.1790985E-03 0.4513451E+00 -0.3178949E+00 0.3559500E-02 -0.2321125E-02 0.1238376E-02
86 0.002497 -2.354399 -0.001062 0.4332966E-02 0.1787767E-01 0.1554491E-03 0.4438923E+00 -0.2752709E+00 0.3310269E-02 -0.2151120E-02 0.1159149E-02
95 2.354716 -0.000750 -0.000666 0.4334302E-02 0.1788866E-01 0.1563658E-03 0.4438477E+00 -0.2717376E+00 0.3312269E-02 -0.2152375E-02 0.1159895E-02
99 0.005485 -0.003540 -2.365488 0.4509916E-02 0.1864366E-01 0.1724148E-03 0.4550187E+00 -0.2809661E+00 0.3460745E-02 -0.2260573E-02 0.1200171E-02
104 1.841434 1.837039 -1.851357 0.1245082E-01 0.5722275E-01 0.1320799E-02 0.8054548E+00 -0.7217994E+00 0.1145756E-01 -0.8609424E-02 0.2848132E-02
121 -1.828040 1.824061 1.846924 0.1269253E-01 0.5989499E-01 0.1445034E-02 0.7945775E+00 -0.6983427E+00 0.1196546E-01 -0.8957183E-02 0.3008282E-02
123 1.110709 -1.113074 -1.103884 0.4985942E-02 0.2040550E-01 0.1510361E-03 0.4914106E+00 -0.1146661E-01 0.3818729E-02 -0.2536082E-02 0.1282647E-02
129 1.818143 -1.816318 1.818962 0.1232835E-01 0.5642259E-01 0.1231873E-02 0.8035289E+00 -0.6618983E+00 0.1129281E-01 -0.8479981E-02 0.2812833E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 90 1 13 2.476777 2.477785 29
2 173 1 24 1.939896 1.940304 25
3 162 1 26 1.929979 1.930358 23
4 130 1 33 1.937827 1.938520 27
5 127 1 39 1.934670 1.935310 23
6 155 1 41 1.717990 1.717997 23
7 174 2 14 2.470865 2.471830 29
8 87 2 21 1.929732 1.930150 25
9 85 2 28 1.919674 1.920084 25
10 172 2 36 1.961779 1.962482 27
11 161 2 37 1.937032 1.937693 23
12 180 2 42 1.717977 1.717978 21
13 152 3 15 2.452787 2.453846 29
14 151 3 23 1.929587 1.929971 23
15 78 3 25 1.977234 1.977627 26
16 145 3 34 1.914283 1.914884 23
17 146 3 40 1.929807 1.930458 23
18 163 3 43 1.717770 1.717776 21
19 83 4 16 2.497981 2.498925 29
20 124 4 22 1.909070 1.909439 23
21 147 4 27 1.924655 1.925022 23
22 122 4 35 1.936456 1.937107 23
23 81 4 38 1.971742 1.972168 26
24 165 4 44 1.717243 1.717245 20
25 134 5 13 2.501687 2.502626 29
26 168 5 18 1.932177 1.932547 23
27 176 5 28 1.933472 1.933843 23
28 166 5 29 1.936150 1.936798 23
29 179 5 39 1.935328 1.935976 23
30 159 5 45 1.717573 1.717578 21
31 107 6 15 2.470250 2.471247 29
32 167 6 20 1.928392 1.928760 23
33 106 6 27 1.934162 1.934583 26
34 175 6 31 1.939553 1.940202 23
35 105 6 40 1.943471 1.944166 26
36 149 6 46 1.718222 1.718226 22
37 142 7 16 2.367172 2.368207 27
38 169 7 19 1.878120 1.878695 23
39 113 7 25 1.886254 1.886795 23
40 137 7 32 1.909600 1.910455 25
41 119 7 38 1.902353 1.903183 23
42 136 7 47 1.849814 1.851528 25
43 61 8 14 2.472144 2.473136 29
44 60 8 17 1.932705 1.933124 25
45 171 8 26 1.927699 1.928071 23
46 58 8 30 1.944804 1.945500 26
47 170 8 37 1.940073 1.940727 23
48 160 8 48 1.718225 1.718226 21
49 71 9 14 2.451318 2.452390 29
50 118 9 19 1.989180 1.989555 23
51 138 9 23 1.926724 1.927167 25
52 114 9 30 1.928969 1.929625 23
53 164 9 36 1.909711 1.910303 23
54 116 9 49 1.717688 1.717692 22
55 139 10 16 2.499061 2.499999 29
56 115 10 17 1.925334 1.925702 23
57 70 10 24 1.912902 1.913313 26
58 150 10 32 1.963211 1.963650 23
59 141 10 35 1.938084 1.938773 26
60 117 10 50 1.717319 1.717322 20
61 133 11 13 2.478058 2.479067 29
62 110 11 20 1.929119 1.929497 23
63 158 11 22 1.943357 1.943765 27
64 109 11 29 1.933058 1.933736 27
65 131 11 33 1.936604 1.937298 26
66 178 11 51 1.717928 1.717934 23
67 157 12 15 2.469553 2.470521 29
68 108 12 18 1.921674 1.922083 25
69 132 12 21 1.931233 1.931652 26
70 148 12 31 1.937473 1.938133 23
71 154 12 34 1.957669 1.958371 27
72 177 12 52 1.718027 1.718029 20
73 144 13 53 1.550638 1.550641 19
74 125 14 53 1.553263 1.553273 20
75 156 15 53 1.553030 1.553041 22
76 143 16 53 1.564784 1.564836 22
77 181 47 54 0.982232 0.982536 19

Timing

Factor
Cpu 58365.75
System 411.52
Elapsed 59756.39


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