GENERAL INFO

Title: /PMoW P01Mo04W05O31-0H-iso-20169
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115122
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O31PW5
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: -3
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 0.59
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -291.2792 eV
Kinetic Energy 316.2995 eV
Coulomb (Steric+OrbInt) Energy -78.9199 eV
XC Energy -286.0954 eV
Solvation -11.5702 eV
Total Bonding Energy -351.5651 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059942
Orthogonalized Fragments: 0.00048559242692
SCF: 0.00027878368368

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
-1.16465056 1.29540109 -13.22896620 13.34316385

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.38063870 1.41167375 4.01586272 -6.61098521 -4.16457635 13.99162391

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.923918 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.396 40.309 190.194 278.899
Internal Energy (kcal.mol-1): 0.889 0.889 97.055 98.833
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 167.921 173.883
G (kJ.mol-1 // kcal.mol-1) -33852.8 // -8091

QTAIM

Geometry in the CP search

Atom x y z
W -0.863369 -3.605318 0.516354
W -2.136067 0.247030 2.954269
W 2.268572 -2.457369 -0.350247
W 1.288133 1.750148 2.965772
W 3.521230 1.034397 0.511952
O 3.615459 -3.555128 -0.258674
O 1.757504 2.340632 4.526686
O -3.633180 3.990189 0.333985
O 0.438831 -1.415871 0.533852
O 0.013593 0.059065 -1.556528
O 1.019870 1.064899 0.598558
O -1.410082 0.316075 0.597847
O -2.880957 -0.744096 -1.978576
O 3.149986 -0.735174 0.065175
O 1.131061 -2.699266 4.536876
O 1.510887 -0.263042 3.200681
O -2.892439 0.363454 4.510199
O -0.995800 -1.186654 3.174259
O 0.805215 2.932874 -2.045444
O -2.227571 -2.415300 0.095202
O -0.955533 3.110465 0.055860
O 1.284421 4.920470 -0.269978
O -0.525828 1.438980 3.184608
O 2.129152 -2.148888 -2.053221
O 2.141498 -2.710772 1.926377
O 5.237390 1.143292 0.342784
O 3.237598 1.385799 2.268886
O -3.662031 1.261692 -0.347573
O -0.436222 -3.534163 2.263708
O 2.921845 2.533359 -0.380902
O -3.432411 -0.500019 1.909012
O -4.913631 -1.363511 -0.285216
O -2.817067 2.126291 2.263730
O 0.763234 -3.802508 -0.363265
O 1.260099 3.234344 1.929279
O -1.602568 -5.156393 0.326719
Mo 0.982608 3.221040 -0.351461
Mo -2.683050 2.566509 0.511533
Mo -3.288337 -0.773830 -0.297167
Mo 0.872779 -1.982288 2.990729
P 0.005381 0.008688 -0.069244

Total CPs

Type CP Number
3,-3 41
3,+1 21
3,-1 59
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 -0.863369 -3.605318 0.516354 0.4361416E+07
2 -2.136067 0.247030 2.954269 0.4361414E+07
3 2.268572 -2.457369 -0.350247 0.4361414E+07
4 1.288133 1.750148 2.965772 0.4361414E+07
5 3.521230 1.034397 0.511952 0.4361416E+07
6 3.615459 -3.555128 -0.258674 0.3193428E+03
7 1.757504 2.340632 4.526686 0.3193544E+03
8 -3.633180 3.990189 0.333985 0.3195134E+03
9 0.438831 -1.415871 0.533852 0.3188030E+03
10 0.013593 0.059065 -1.556528 0.3190458E+03
11 1.019870 1.064899 0.598558 0.3188106E+03
12 -1.410082 0.316075 0.597847 0.3188056E+03
13 -2.880957 -0.744096 -1.978576 0.3195258E+03
14 3.149986 -0.735174 0.065175 0.3187756E+03
15 1.131061 -2.699266 4.536876 0.3194961E+03
16 1.510887 -0.263042 3.200681 0.3189876E+03
17 -2.892439 0.363454 4.510199 0.3193532E+03
18 -0.995800 -1.186654 3.174259 0.3189398E+03
19 0.805215 2.932874 -2.045444 0.3195313E+03
20 -2.227571 -2.415300 0.095202 0.3188368E+03
21 -0.955533 3.110465 0.055860 0.3189171E+03
22 1.284421 4.920470 -0.269978 0.3195019E+03
23 -0.525828 1.438980 3.184608 0.3188819E+03
24 2.129152 -2.148888 -2.053221 0.3193734E+03
25 2.141498 -2.710772 1.926377 0.3192126E+03
26 5.237390 1.143292 0.342784 0.3193838E+03
27 3.237598 1.385799 2.268886 0.3190524E+03
28 -3.662031 1.261692 -0.347573 0.3191057E+03
29 -0.436222 -3.534163 2.263708 0.3191127E+03
30 2.921845 2.533359 -0.380902 0.3190187E+03
31 -3.432411 -0.500019 1.909012 0.3190895E+03
32 -4.913631 -1.363511 -0.285216 0.3194963E+03
33 -2.817067 2.126291 2.263730 0.3191527E+03
34 0.763234 -3.802508 -0.363265 0.3189517E+03
35 1.260099 3.234344 1.929279 0.3191200E+03
36 -1.602568 -5.156393 0.326719 0.3193793E+03
37 0.982608 3.221040 -0.351461 0.1240644E+06
38 -2.683050 2.566509 0.511533 0.1240651E+06
39 -3.288337 -0.773830 -0.297167 0.1240644E+06
40 0.872779 -1.982288 2.990729 0.1240647E+06
41 0.005381 0.008688 -0.069244 0.2439630E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 1.678870 -0.371999 0.227211 0.1071099E-01 0.4684338E-01 0.1738774E-02 0.7656219E+00 -0.1430987E+01 0.9301577E-02 -0.6892308E-02 0.2409269E-02
46 -1.619476 -1.592901 1.554198 0.3891582E-02 0.1571900E-01 0.2113531E-03 0.4220838E+00 -0.1349694E+01 0.2896280E-02 -0.1862811E-02 0.1033469E-02
47 -0.510336 1.649084 0.218918 0.9961133E-02 0.4239631E-01 0.1485809E-02 0.7495483E+00 -0.1477703E+01 0.8390139E-02 -0.6181199E-02 0.2208939E-02
48 -1.537944 -0.332272 -1.156703 0.7748292E-02 0.2959099E-01 0.9142677E-03 0.7065294E+00 -0.1970593E+01 0.5802954E-02 -0.4208159E-02 0.1594795E-02
49 -0.284160 0.925369 1.651560 0.7957716E-02 0.3315782E-01 0.8131048E-03 0.6591859E+00 -0.1367496E+01 0.6437019E-02 -0.4584582E-02 0.1852436E-02
53 -2.100313 1.194788 1.400932 0.1922700E-01 0.6894780E-01 0.5970170E-02 0.1379151E+01 -0.2843033E+01 0.1545336E-01 -0.1366977E-01 0.1783589E-02
56 1.093761 -1.118319 -1.314912 0.7648515E-02 0.2832519E-01 0.9854774E-03 0.7223299E+00 -0.3203716E+01 0.5573370E-02 -0.4065443E-02 0.1507927E-02
59 0.959168 -0.248509 1.648749 0.7446240E-02 0.3064211E-01 0.7033448E-03 0.6385422E+00 -0.1379821E+01 0.5922279E-02 -0.4184032E-02 0.1738247E-02
61 -0.000118 -0.011028 3.140903 0.1141238E-01 0.5523794E-01 0.2049580E-02 0.7216655E+00 -0.1253613E+01 0.1086729E-01 -0.7925104E-02 0.2942190E-02
62 1.871680 1.877277 0.089879 0.2702466E-01 0.1070572E+00 0.1638369E-01 0.1566502E+01 -0.5691057E+01 0.2483059E-01 -0.2289688E-01 0.1933712E-02
64 2.015855 1.258808 1.507532 0.2115966E-01 0.7480449E-01 0.6693329E-02 0.1491191E+01 -0.2417483E+01 0.1711524E-01 -0.1552935E-01 0.1585884E-02
71 0.326846 -2.643654 0.194320 0.2769258E-01 0.1064297E+00 0.1495094E-01 0.1641179E+01 -0.3334298E+01 0.2501622E-01 -0.2342500E-01 0.1591218E-02
72 0.135975 -2.356586 1.536155 0.1791125E-01 0.6226686E-01 0.4190940E-02 0.1356957E+01 -0.2012659E+01 0.1389837E-01 -0.1223002E-01 0.1668346E-02
80 -0.614460 -0.773080 1.637397 0.7698356E-02 0.3184863E-01 0.7627592E-03 0.6494102E+00 -0.1383453E+01 0.6169889E-02 -0.4377621E-02 0.1792268E-02
81 -2.426251 1.048656 0.233312 0.2439954E-01 0.9476314E-01 0.1179233E-01 0.1492599E+01 -0.3400508E+01 0.2168733E-01 -0.1968388E-01 0.2003453E-02
82 -1.171510 -1.294627 0.247275 0.9769315E-02 0.4209356E-01 0.1404937E-02 0.7308659E+00 -0.1432696E+01 0.8297458E-02 -0.6071526E-02 0.2225932E-02
83 1.132158 -1.966198 1.439999 0.2676727E-01 0.1067853E+00 0.1621498E-01 0.1545641E+01 -0.6255176E+01 0.2467470E-01 -0.2265308E-01 0.2021617E-02
87 0.481571 1.571494 -1.147998 0.7952563E-02 0.2939057E-01 0.8912455E-03 0.7428771E+00 -0.1932077E+01 0.5808162E-02 -0.4268680E-02 0.1539482E-02
92 1.413530 -2.086619 1.025679 0.2652660E-01 0.1055550E+00 0.1531460E-01 0.1540295E+01 -0.4156387E+01 0.2436690E-01 -0.2234506E-01 0.2021840E-02
110 -2.534044 -0.217374 0.953719 0.2628990E-01 0.1022792E+00 0.1234166E-01 0.1566056E+01 -0.2298844E+01 0.2372050E-01 -0.2187119E-01 0.1849309E-02
117 1.088550 2.338405 0.927496 0.2501994E-01 0.9505672E-01 0.1011220E-01 0.1551580E+01 -0.2065846E+01 0.2198812E-01 -0.2021207E-01 0.1776056E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -2.749040 2.320584 1.440374 0.1869268E+00 0.6981642E+00 0.1846705E+01 0.6031725E+01 0.5628326E-01 0.2918246E+00 -0.4091082E+00 -0.1172836E+00
44 -3.191351 3.328422 0.416052 0.2373646E+00 0.8440544E+00 0.2956957E+01 0.7429094E+01 0.4437198E-02 0.4019490E+00 -0.5928845E+00 -0.1909354E+00
45 -2.721346 -1.627950 -0.086214 0.1128802E+00 0.4813239E+00 0.7021720E+00 0.3774610E+01 0.2503296E-01 0.1559211E+00 -0.1915112E+00 -0.3559010E-01
50 -1.465394 -0.354074 -1.593168 0.8254015E-02 0.3200862E-01 0.1794298E-02 0.7257520E+00 0.6630104E+00 0.6302700E-02 -0.4603245E-02 0.1699455E-02
51 -2.018914 1.413993 0.536908 0.2955200E-01 0.1163522E+00 0.2833502E-01 0.1672952E+01 0.1174878E+00 0.2750251E-01 -0.2591698E-01 0.1585530E-02
52 -1.280031 0.873603 3.065552 0.1147559E+00 0.4854181E+00 0.7207984E+00 0.3847002E+01 0.2981494E-01 0.1587115E+00 -0.1960686E+00 -0.3735702E-01
54 -0.034430 3.149987 -0.132563 0.1159760E+00 0.4904405E+00 0.7369879E+00 0.3875315E+01 0.2681834E-01 0.1609322E+00 -0.1992543E+00 -0.3832210E-01
55 1.091126 -1.081320 -1.537885 0.7709489E-02 0.2886485E-01 0.1328659E-02 0.7182680E+00 0.1905487E+01 0.5674671E-02 -0.4133129E-02 0.1541542E-02
57 0.653422 -1.683550 1.727203 0.3143796E-01 0.1244004E+00 0.3293470E-01 0.1734664E+01 0.2158293E+00 0.2972476E-01 -0.2834944E-01 0.1375328E-02
58 1.195164 -1.063279 3.092863 0.1662899E+00 0.6871603E+00 0.1554712E+01 0.5042722E+01 0.2853806E-01 0.2589083E+00 -0.3460266E+00 -0.8711825E-01
63 1.989222 2.839817 -0.349242 0.1003577E+00 0.3896479E+00 0.4921900E+00 0.3832882E+01 0.2131043E-01 0.1271694E+00 -0.1569269E+00 -0.2975744E-01
65 3.185371 1.833772 0.037297 0.1830394E+00 0.7016016E+00 0.1816927E+01 0.5795582E+01 0.5525734E-01 0.2863582E+00 -0.3973159E+00 -0.1109578E+00
66 3.312987 0.089700 0.272894 0.1677275E+00 0.7176939E+00 0.1646486E+01 0.4897952E+01 0.2489516E-01 0.2660836E+00 -0.3527437E+00 -0.8666011E-01
67 -1.587054 -2.960593 0.290761 0.1697946E+00 0.7203034E+00 0.1674557E+01 0.4980859E+01 0.2594505E-01 0.2695393E+00 -0.3590028E+00 -0.8946345E-01
69 -1.263755 -4.445531 0.413666 0.2495332E+00 0.9042732E+00 0.3340043E+01 0.7536923E+01 0.4809021E-02 0.4346888E+00 -0.6433092E+00 -0.2086205E+00
70 0.187371 -2.775049 2.587706 0.7820574E-01 0.3112409E+00 0.2861003E+00 0.3166510E+01 0.2309412E-01 0.9293795E-01 -0.1080657E+00 -0.1512774E-01
73 -0.202521 -2.467530 0.505089 0.3402491E-01 0.1268872E+00 0.3593728E-01 0.1940246E+01 0.1236523E+00 0.3140589E-01 -0.3108997E-01 0.3159169E-03
74 1.542774 2.070370 3.810335 0.2466394E+00 0.8943356E+00 0.3258746E+01 0.7473945E+01 0.1025624E-01 0.4275649E+00 -0.6315459E+00 -0.2039810E+00
75 1.274060 2.538508 2.395440 0.2024629E+00 0.7605111E+00 0.2203866E+01 0.6325331E+01 0.5148439E-01 0.3271887E+00 -0.4642496E+00 -0.1370609E+00
76 1.125159 3.205384 0.834617 0.5744252E-01 0.2276149E+00 0.1417238E+00 0.2589017E+01 0.1275487E-01 0.6248994E-01 -0.6807615E-01 -0.5586207E-02
77 2.227680 1.031960 0.538234 0.3769668E-01 0.1421933E+00 0.4686594E-01 0.2053867E+01 0.6834905E-01 0.3586748E-01 -0.3618663E-01 -0.3191495E-03
78 2.300902 1.548787 2.578158 0.9420847E-01 0.3781377E+00 0.4407507E+00 0.3554511E+01 0.2208477E-01 0.1190269E+00 -0.1435193E+00 -0.2449246E-01
79 4.450616 1.093498 0.420177 0.2499918E+00 0.9108232E+00 0.3365365E+01 0.7505655E+01 0.4740250E-02 0.4366507E+00 -0.6455956E+00 -0.2089449E+00
84 -1.511674 -0.511744 3.064049 0.1780751E+00 0.7345448E+00 0.1822566E+01 0.5287701E+01 0.2695922E-01 0.2842597E+00 -0.3848832E+00 -0.1006235E+00
85 -1.739916 0.279255 1.740230 0.4024585E-01 0.1551993E+00 0.5677695E-01 0.2098579E+01 0.9904917E-01 0.3943730E-01 -0.4007478E-01 -0.6374723E-03
86 -0.562982 0.132941 0.204078 0.1865637E+00 0.5705814E+00 0.1672326E+01 0.7356547E+01 0.1588912E-01 0.2699931E+00 -0.3973409E+00 -0.1273478E+00
88 0.179910 -0.563992 0.175319 0.1817451E+00 0.5307301E+00 0.1509165E+01 0.7571420E+01 0.1945347E-01 0.2558875E+00 -0.3790926E+00 -0.1232050E+00
89 1.461161 -3.151262 -0.340876 0.1165742E+00 0.4584835E+00 0.7008484E+00 0.4181129E+01 0.2360671E-01 0.1562880E+00 -0.1979552E+00 -0.4166715E-01
90 0.414276 0.430498 0.203666 0.1807300E+00 0.5185318E+00 0.1465308E+01 0.7677529E+01 0.1237929E-01 0.2522988E+00 -0.3749646E+00 -0.1226658E+00
91 1.010843 -2.367051 3.817748 0.2360008E+00 0.8337035E+00 0.2907886E+01 0.7449447E+01 0.7525078E-02 0.3977268E+00 -0.5870278E+00 -0.1893010E+00
93 1.537415 -2.366179 2.408686 0.1902510E+00 0.7021670E+00 0.1888288E+01 0.6176147E+01 0.5631115E-01 0.2977231E+00 -0.4199044E+00 -0.1221814E+00
94 1.323926 -1.894639 0.095161 0.6329776E-01 0.2405798E+00 0.1659841E+00 0.2879616E+01 0.2437976E-01 0.6896236E-01 -0.7777977E-01 -0.8817411E-02
95 1.239082 -2.013647 1.291636 0.2684256E-01 0.1127204E+00 0.1992522E-01 0.1471128E+01 0.7699394E+01 0.2569616E-01 -0.2321221E-01 0.2483945E-02
96 2.184533 -2.576999 0.838660 0.6066887E-01 0.2354699E+00 0.1555601E+00 0.2741286E+01 0.1883612E-01 0.6614041E-01 -0.7341334E-01 -0.7272935E-02
97 2.192332 -2.290766 -1.271539 0.2443588E+00 0.9254750E+00 0.3311436E+01 0.7111511E+01 0.1945559E-01 0.4284761E+00 -0.6255834E+00 -0.1971073E+00
98 2.996715 -3.052595 -0.298127 0.2426129E+00 0.8975835E+00 0.3200923E+01 0.7245386E+01 0.3018946E-01 0.4205697E+00 -0.6167436E+00 -0.1961738E+00
99 3.356740 1.224306 1.453729 0.1982965E+00 0.7442441E+00 0.2125430E+01 0.6243422E+01 0.5588740E-01 0.3176503E+00 -0.4492395E+00 -0.1315892E+00
100 -3.068660 -0.755169 -1.195596 0.2311997E+00 0.8824657E+00 0.2954466E+01 0.6800813E+01 0.1950454E-01 0.3971395E+00 -0.5736625E+00 -0.1765230E+00
101 -3.343013 -0.621890 0.853155 0.6774684E-01 0.2726713E+00 0.2089299E+00 0.2845260E+01 0.5576730E-02 0.7777110E-01 -0.8737436E-01 -0.9603263E-02
102 -3.462137 0.293976 -0.305576 0.9748707E-01 0.3751932E+00 0.4577864E+00 0.3792596E+01 0.1906651E-01 0.1218220E+00 -0.1498458E+00 -0.2802374E-01
103 -2.823584 -0.148029 2.379218 0.1949418E+00 0.7342213E+00 0.2038513E+01 0.6151216E+01 0.4838884E-01 0.3105516E+00 -0.4375479E+00 -0.1269963E+00
104 -2.303315 -0.226191 0.150495 0.5164446E-01 0.1981321E+00 0.1065777E+00 0.2490948E+01 0.2111367E-01 0.5358605E-01 -0.5763907E-01 -0.4053021E-02
105 -0.105754 -1.558307 3.075634 0.1027713E+00 0.4301720E+00 0.5524966E+00 0.3612081E+01 0.3014941E-01 0.1364377E+00 -0.1653323E+00 -0.2889467E-01
106 1.399619 0.684537 3.079701 0.1086734E+00 0.4565307E+00 0.6341665E+00 0.3735497E+01 0.3357142E-01 0.1471455E+00 -0.1801583E+00 -0.3301281E-01
107 1.136788 1.381242 1.746464 0.3934454E-01 0.1508100E+00 0.5320441E-01 0.2079651E+01 0.1076895E+00 0.3820301E-01 -0.3870352E-01 -0.5005085E-03
108 -3.191074 1.862434 0.060647 0.1722185E+00 0.6552784E+00 0.1565050E+01 0.5606007E+01 0.5412297E-01 0.2622754E+00 -0.3607311E+00 -0.9845577E-01
109 -1.765064 2.845369 0.270517 0.1556670E+00 0.6590809E+00 0.1368263E+01 0.4709795E+01 0.2345580E-01 0.2391858E+00 -0.3136014E+00 -0.7441558E-01
111 1.145662 4.130694 -0.305148 0.2334501E+00 0.8452605E+00 0.2907130E+01 0.7215713E+01 0.2530232E-01 0.3950083E+00 -0.5787015E+00 -0.1836932E+00
112 0.010598 -3.694600 0.049246 0.1755574E+00 0.6817225E+00 0.1677026E+01 0.5563792E+01 0.5248300E-01 0.2716605E+00 -0.3728904E+00 -0.1012299E+00
113 -0.627178 -3.558575 1.454681 0.2058588E+00 0.7672724E+00 0.2287505E+01 0.6445839E+01 0.5506086E-01 0.3339502E+00 -0.4760822E+00 -0.1421321E+00
114 0.008835 0.029183 -0.678349 0.2344000E+00 0.1115450E+01 0.3934666E+01 0.5505020E+01 0.1158792E-02 0.4417657E+00 -0.6046688E+00 -0.1629031E+00
115 0.421322 1.526070 -1.612172 0.8539802E-02 0.3285846E-01 0.1898153E-02 0.7482482E+00 0.6506933E+00 0.6500838E-02 -0.4787062E-02 0.1713776E-02
116 0.318570 1.568253 3.074025 0.1737601E+00 0.7217432E+00 0.1743568E+01 0.5165913E+01 0.2357504E-01 0.2756431E+00 -0.3708505E+00 -0.9520734E-01
118 0.981853 2.103725 0.125181 0.5122894E-01 0.1923071E+00 0.1018025E+00 0.2532076E+01 0.2400761E-01 0.5234020E-01 -0.5660362E-01 -0.4263416E-02
119 2.724037 -1.541021 -0.125435 0.1239857E+00 0.5321149E+00 0.8792459E+00 0.3992337E+01 0.2252205E-01 0.1772017E+00 -0.2213747E+00 -0.4417301E-01
120 -2.481005 1.228651 2.570114 0.9133908E-01 0.3661527E+00 0.4109046E+00 0.3486412E+01 0.2196618E-01 0.1142154E+00 -0.1368926E+00 -0.2267724E-01
121 0.888721 3.064934 -1.257174 0.2329598E+00 0.8804306E+00 0.2983665E+01 0.6903241E+01 0.1847339E-01 0.3999811E+00 -0.5798546E+00 -0.1798735E+00
122 -4.158736 -1.087874 -0.288443 0.2326648E+00 0.8492823E+00 0.2902123E+01 0.7141324E+01 0.2440478E-01 0.3942554E+00 -0.5761902E+00 -0.1819348E+00
123 -2.546148 0.310251 3.796076 0.2464071E+00 0.8948648E+00 0.3257492E+01 0.7457808E+01 0.8158242E-02 0.4272162E+00 -0.6307162E+00 -0.2035000E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 0.027366 -0.032690 1.955245 0.4215096E-02 0.1721131E-01 0.1051506E-03 0.4403639E+00 -0.1261111E+00 0.3184353E-02 -0.2065879E-02 0.1118474E-02
68 -1.444364 -1.506013 1.453720 0.3869281E-02 0.1570380E-01 0.1580274E-03 0.4184649E+00 -0.6868435E+00 0.2891111E-02 -0.1856274E-02 0.1034838E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 73 1 13 2.547490 2.548653 29
2 67 1 24 1.858645 1.858819 22
3 113 1 33 1.800212 1.800512 23
4 112 1 39 1.859691 1.860147 22
5 69 1 41 1.728644 1.728653 23
6 98 2 5 1.739990 1.740004 20
7 118 3 15 2.356453 2.357667 30
8 121 3 23 1.727451 1.727472 20
9 54 3 25 1.983565 1.983915 25
10 111 3 26 1.727944 1.727978 21
11 63 3 34 2.057768 2.058805 25
12 76 3 40 2.297597 2.298245 27
13 85 4 16 2.466687 2.467719 29
14 123 4 21 1.733946 1.733952 20
15 84 4 22 1.845008 1.845470 22
16 52 4 27 2.016599 2.016896 25
17 103 4 35 1.825144 1.825622 23
18 120 4 38 2.114764 2.115580 25
19 94 5 13 2.283484 2.284510 29
20 119 5 18 1.978743 1.978989 24
21 97 5 28 1.736294 1.736299 20
22 96 5 29 2.294205 2.294771 27
23 89 5 39 2.018814 2.019661 24
24 74 6 8 1.733618 1.733625 20
25 107 6 15 2.478959 2.479939 29
26 106 6 20 2.039053 2.039300 26
27 116 6 27 1.853420 1.853839 22
28 78 6 31 2.102098 2.102952 27
29 75 6 40 1.810509 1.810918 23
30 44 7 9 1.720794 1.720814 21
31 51 7 16 2.586958 2.588123 29
32 109 7 25 1.867576 1.867772 23
33 108 7 32 1.843642 1.844162 24
34 43 7 38 1.811614 1.811912 23
35 104 10 16 2.348784 2.350047 27
36 100 10 17 1.730312 1.730367 22
37 45 10 24 1.993389 1.993741 26
38 102 10 32 2.070154 2.071151 25
39 101 10 35 2.227769 2.228466 25
40 122 10 37 1.729001 1.729022 21
41 57 11 13 2.558395 2.559242 32
42 91 11 19 1.723757 1.723772 21
43 58 11 20 1.845824 1.846348 22
44 105 11 22 2.039192 2.039668 25
45 93 11 29 1.809194 1.809784 23
46 70 11 33 2.156470 2.157604 27
47 77 12 15 2.503045 2.504237 29
48 66 12 18 1.862475 1.862633 22
49 79 12 30 1.727912 1.727921 21
50 99 12 31 1.814042 1.814400 23
51 65 12 34 1.844815 1.845242 23
52 95 13 29 2.552444 2.562235 29
53 88 13 36 1.606540 1.606552 22
54 50 14 17 3.033416 3.060873 33
55 115 14 23 3.020676 3.052758 33
56 55 14 28 3.097959 3.159602 33
57 114 14 36 1.488160 1.488165 20
58 90 15 36 1.609574 1.609625 22
59 86 16 36 1.594689 1.594735 21

Timing

Factor
Cpu 26760.70
System 342.37
Elapsed 27678.46


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