GENERAL INFO

Title: /PMoW P01Mo00W12O40-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115200
Program: ADF 2019
Author: Buils, Jordi
Formula: O40PW12
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 0.58
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

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 -424.2923 eV
Kinetic Energy 409.7836 eV
Coulomb (Steric+OrbInt) Energy -44.1134 eV
XC Energy -396.2102 eV
Solvation -10.2876 eV
Total Bonding Energy -465.1199 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066374
Orthogonalized Fragments: 0.00058038742677
SCF: 0.00038365631331

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
-0.00006869 0.00006238 0.00043756 0.00044729

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.00314838 -0.00128155 0.00118961 0.00145616 0.00124419 0.00169222

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.862580 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.733 41.942 224.684 316.359
Internal Energy (kcal.mol-1): 0.889 0.889 125.874 127.652
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.348 225.310
G (kJ.mol-1 // kcal.mol-1) -44735.3 // -10692

QTAIM

Geometry in the CP search

Atom x y z
W 0.096637 -2.546881 2.548921
W -0.096806 -2.547036 -2.548768
W 0.096636 2.546781 -2.549096
W -0.096458 2.547020 2.548869
W 2.546984 -2.549048 0.096440
W 2.546958 2.548889 -0.096574
W -2.546815 2.549081 0.096360
W -2.547073 -2.548893 -0.096184
W -2.549007 -0.096396 -2.546727
W -2.548818 0.096534 2.546971
W 2.548918 -0.096331 2.546784
W 2.548832 0.096115 -2.546964
O 0.898438 -0.898356 0.898423
O -0.898497 -0.898368 -0.898310
O 0.898402 0.898265 -0.898476
O -0.898346 0.898407 0.898406
O -3.019713 -1.169993 1.169649
O 3.019714 -1.170172 -1.169616
O -3.019691 1.169963 -1.169561
O 3.019675 1.169933 1.169499
O 1.170017 -1.169659 -3.019303
O 1.170123 1.169669 3.019299
O -1.170104 1.169596 -3.019326
O -1.170097 -1.169487 3.019293
O -1.169686 3.019257 -1.170060
O -1.169677 -3.019276 1.170063
O 1.169752 3.019284 1.169937
O 1.169641 -3.019299 -1.169918
O 3.381760 -1.495568 1.495059
O -3.381798 -1.495556 -1.495028
O 3.381651 1.495214 -1.495033
O -3.381604 1.495370 1.494897
O 1.495059 -1.494692 3.381775
O 1.495312 1.494949 -3.381927
O -1.495114 1.495049 3.381824
O -1.495074 -1.494779 -3.381719
O -1.494904 -3.381958 -1.495123
O -1.494772 3.381990 1.495225
O 1.494799 -3.381949 1.495328
O 1.494675 3.381817 -1.495172
O -0.191933 -3.747106 3.749182
O 0.191624 -3.747364 -3.748962
O -0.191815 3.747157 -3.749239
O 0.192106 3.747381 3.748982
O 3.747201 -3.749392 -0.191856
O 3.747317 3.749110 0.191636
O -3.747138 3.749321 -0.191913
O -3.747352 -3.749154 0.192153
O -3.749132 0.191792 -3.747194
O -3.748947 -0.191679 3.747416
O 3.749087 0.191926 3.747172
O 3.748960 -0.192075 -3.747419
P -0.000006 -0.000006 0.000006

Total CPs

Type CP Number
3,-3 53
3,-1 76
3,+3 14
3,+1 32

CP type: (3,-3) Atom

CP # x y z rho
1 0.096637 -2.546881 2.548921 0.4361414E+07
2 -0.096806 -2.547036 -2.548768 0.4361414E+07
3 0.096636 2.546781 -2.549096 0.4361414E+07
4 -0.096458 2.547020 2.548869 0.4361414E+07
5 2.546984 -2.549048 0.096440 0.4361414E+07
6 2.546958 2.548889 -0.096574 0.4361414E+07
7 -2.546815 2.549081 0.096360 0.4361414E+07
8 -2.547073 -2.548893 -0.096184 0.4361414E+07
9 -2.549007 -0.096396 -2.546727 0.4361414E+07
10 -2.548818 0.096534 2.546971 0.4361414E+07
11 2.548918 -0.096331 2.546784 0.4361414E+07
12 2.548832 0.096115 -2.546964 0.4361414E+07
13 0.898438 -0.898356 0.898423 0.3187781E+03
14 -0.898497 -0.898368 -0.898310 0.3187781E+03
15 0.898402 0.898265 -0.898476 0.3187781E+03
16 -0.898346 0.898407 0.898406 0.3187781E+03
17 -3.019713 -1.169993 1.169649 0.3188732E+03
18 3.019714 -1.170172 -1.169616 0.3188732E+03
19 -3.019691 1.169963 -1.169561 0.3188732E+03
20 3.019675 1.169933 1.169499 0.3188732E+03
21 1.170017 -1.169659 -3.019303 0.3188732E+03
22 1.170123 1.169669 3.019299 0.3188732E+03
23 -1.170104 1.169596 -3.019326 0.3188732E+03
24 -1.170097 -1.169487 3.019293 0.3188732E+03
25 -1.169686 3.019257 -1.170060 0.3188732E+03
26 -1.169677 -3.019276 1.170063 0.3188732E+03
27 1.169752 3.019284 1.169937 0.3188732E+03
28 1.169641 -3.019299 -1.169918 0.3188732E+03
29 3.381760 -1.495568 1.495059 0.3189703E+03
30 -3.381798 -1.495556 -1.495028 0.3189703E+03
31 3.381651 1.495214 -1.495033 0.3189703E+03
32 -3.381604 1.495370 1.494897 0.3189703E+03
33 1.495059 -1.494692 3.381775 0.3189703E+03
34 1.495312 1.494949 -3.381927 0.3189703E+03
35 -1.495114 1.495049 3.381824 0.3189703E+03
36 -1.495074 -1.494779 -3.381719 0.3189703E+03
37 -1.494904 -3.381958 -1.495123 0.3189703E+03
38 -1.494772 3.381990 1.495225 0.3189703E+03
39 1.494799 -3.381949 1.495328 0.3189703E+03
40 1.494675 3.381817 -1.495172 0.3189703E+03
41 -0.191933 -3.747106 3.749182 0.3194109E+03
42 0.191624 -3.747364 -3.748962 0.3194109E+03
43 -0.191815 3.747157 -3.749239 0.3194109E+03
44 0.192106 3.747381 3.748982 0.3194109E+03
45 3.747201 -3.749392 -0.191856 0.3194109E+03
46 3.747317 3.749110 0.191636 0.3194108E+03
47 -3.747138 3.749321 -0.191913 0.3194109E+03
48 -3.747352 -3.749154 0.192153 0.3194109E+03
49 -3.749132 0.191792 -3.747194 0.3194109E+03
50 -3.748947 -0.191679 3.747416 0.3194109E+03
51 3.749087 0.191926 3.747172 0.3194108E+03
52 3.748960 -0.192075 -3.747419 0.3194109E+03
53 -0.000006 -0.000006 0.000006 0.2439499E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.688248 -0.488950 -1.687060 0.3967114E-01 0.1577140E+00 0.5751335E-01 0.2016202E+01 0.1072454E-01 0.3953497E-01 -0.3964144E-01 -0.1064696E-03
59 -2.973037 0.840168 1.975230 0.1438525E+00 0.5739771E+00 0.1110524E+01 0.4741482E+01 0.2981179E-01 0.2090588E+00 -0.2746233E+00 -0.6556449E-01
60 -2.782184 1.810525 -0.577201 0.1428112E+00 0.6028792E+00 0.1154628E+01 0.4459848E+01 0.8868696E-02 0.2125111E+00 -0.2743024E+00 -0.6179130E-01
63 -2.972068 1.976480 0.839692 0.1433054E+00 0.5716982E+00 0.1101089E+01 0.4730249E+01 0.2926707E-01 0.2079612E+00 -0.2729978E+00 -0.6503661E-01
65 -1.976299 -0.839646 -2.972080 0.1432679E+00 0.5715522E+00 0.1100488E+01 0.4729394E+01 0.2922396E-01 0.2078877E+00 -0.2728873E+00 -0.6499963E-01
70 -1.810457 -0.577106 2.782047 0.1429354E+00 0.6034730E+00 0.1156942E+01 0.4461922E+01 0.8865877E-02 0.2127725E+00 -0.2746768E+00 -0.6190430E-01
75 -0.839925 -2.972372 -1.976195 0.1434094E+00 0.5721265E+00 0.1102862E+01 0.4732424E+01 0.2938874E-01 0.2081688E+00 -0.2733060E+00 -0.6513718E-01
79 -0.577140 -2.781991 1.810502 0.1428244E+00 0.6029761E+00 0.1154942E+01 0.4459816E+01 0.8882371E-02 0.2125445E+00 -0.2743449E+00 -0.6180043E-01
80 -0.840153 -1.975191 -2.973088 0.1439363E+00 0.5743239E+00 0.1111991E+01 0.4743220E+01 0.2987102E-01 0.2092267E+00 -0.2748724E+00 -0.6564571E-01
82 0.059066 -3.197466 -3.199124 0.2545769E+00 0.9142377E+00 0.3467033E+01 0.7707595E+01 0.8868705E-03 0.4459802E+00 -0.6634010E+00 -0.2174208E+00
83 -0.059311 -3.197255 3.199313 0.2545774E+00 0.9142446E+00 0.3467065E+01 0.7707566E+01 0.8872123E-03 0.4459825E+00 -0.6634038E+00 -0.2174213E+00
85 -0.489218 -1.687242 -1.688041 0.3966748E-01 0.1577014E+00 0.5750060E-01 0.2016052E+01 0.1075122E-01 0.3953084E-01 -0.3963632E-01 -0.1054781E-03
87 -0.577472 -1.809205 2.782938 0.1432802E+00 0.6049132E+00 0.1162961E+01 0.4469206E+01 0.8947776E-02 0.2134639E+00 -0.2756996E+00 -0.6223563E-01
88 0.489104 -1.687159 1.688170 0.3967062E-01 0.1577149E+00 0.5751219E-01 0.2016147E+01 0.1074702E-01 0.3953483E-01 -0.3964094E-01 -0.1061070E-03
99 1.688174 -0.488910 1.687143 0.3967494E-01 0.1577312E+00 0.5752768E-01 0.2016304E+01 0.1072360E-01 0.3953996E-01 -0.3964711E-01 -0.1071493E-03
104 2.973060 0.839885 -1.975305 0.1438074E+00 0.5737814E+00 0.1109732E+01 0.4740622E+01 0.2977050E-01 0.2089669E+00 -0.2744885E+00 -0.6552158E-01
108 2.782238 1.810418 0.577076 0.1428304E+00 0.6029709E+00 0.1154987E+01 0.4460166E+01 0.8880929E-02 0.2125514E+00 -0.2743601E+00 -0.6180868E-01
109 2.972164 1.976304 -0.839871 0.1433474E+00 0.5718682E+00 0.1101797E+01 0.4731152E+01 0.2932115E-01 0.2080445E+00 -0.2731220E+00 -0.6507746E-01
110 3.197405 3.199260 0.059178 0.2545746E+00 0.9142138E+00 0.3466914E+01 0.7707684E+01 0.8860821E-03 0.4459719E+00 -0.6633904E+00 -0.2174185E+00
111 -3.197243 3.199463 -0.059427 0.2545758E+00 0.9142161E+00 0.3466948E+01 0.7707724E+01 0.8874334E-03 0.4459746E+00 -0.6633951E+00 -0.2174205E+00
113 -1.687131 1.688242 0.488959 0.3965648E-01 0.1576466E+00 0.5745755E-01 0.2015822E+01 0.1072655E-01 0.3951558E-01 -0.3961951E-01 -0.1039260E-03
114 -2.782316 -1.810442 0.577353 0.1429081E+00 0.6033101E+00 0.1156358E+01 0.4461702E+01 0.8879524E-02 0.2127096E+00 -0.2745917E+00 -0.6188207E-01
115 -1.975296 -2.973247 -0.839863 0.1437643E+00 0.5735863E+00 0.1108963E+01 0.4739869E+01 0.2972015E-01 0.2088779E+00 -0.2743592E+00 -0.6548130E-01
116 -1.975103 2.973360 0.840013 0.1438316E+00 0.5738619E+00 0.1110118E+01 0.4741287E+01 0.2979015E-01 0.2090122E+00 -0.2745588E+00 -0.6554667E-01
119 -0.840006 1.975332 2.973184 0.1438910E+00 0.5741399E+00 0.1111205E+01 0.4742252E+01 0.2984430E-01 0.2091365E+00 -0.2747380E+00 -0.6560152E-01
121 -0.577126 2.781940 -1.810587 0.1427711E+00 0.6027336E+00 0.1153971E+01 0.4458839E+01 0.8871362E-02 0.2124344E+00 -0.2741855E+00 -0.6175104E-01
122 -0.839682 2.972374 1.976303 0.1433464E+00 0.5718724E+00 0.1101798E+01 0.4731060E+01 0.2932395E-01 0.2080438E+00 -0.2731196E+00 -0.6507575E-01
123 -0.577494 1.809211 -2.783035 0.1433442E+00 0.6051952E+00 0.1164107E+01 0.4470452E+01 0.8972547E-02 0.2135949E+00 -0.2758909E+00 -0.6229607E-01
124 -0.488974 1.687255 1.688138 0.3966457E-01 0.1576871E+00 0.5749023E-01 0.2015989E+01 0.1073274E-01 0.3952684E-01 -0.3963189E-01 -0.1050498E-03
125 -0.059247 3.197237 -3.199425 0.2545759E+00 0.9142294E+00 0.3466985E+01 0.7707615E+01 0.8887334E-03 0.4459769E+00 -0.6633965E+00 -0.2174196E+00
126 0.059487 3.197469 3.199182 0.2545833E+00 0.9142588E+00 0.3467238E+01 0.7707744E+01 0.8885929E-03 0.4459962E+00 -0.6634277E+00 -0.2174315E+00
127 0.840200 1.975162 -2.973348 0.1439336E+00 0.5742981E+00 0.1111891E+01 0.4743289E+01 0.2990437E-01 0.2092189E+00 -0.2748634E+00 -0.6564441E-01
128 0.577579 1.809362 2.782920 0.1433219E+00 0.6050938E+00 0.1163708E+01 0.4470041E+01 0.8955776E-02 0.2135487E+00 -0.2758240E+00 -0.6227527E-01
129 0.839712 2.972172 -1.976379 0.1433512E+00 0.5719038E+00 0.1101920E+01 0.4731068E+01 0.2930524E-01 0.2080555E+00 -0.2731350E+00 -0.6507951E-01
130 0.577261 2.782066 1.810409 0.1428424E+00 0.6030477E+00 0.1155250E+01 0.4460225E+01 0.8879673E-02 0.2125800E+00 -0.2743980E+00 -0.6181805E-01
131 0.489089 1.687069 -1.688283 0.3966449E-01 0.1576871E+00 0.5748959E-01 0.2015983E+01 0.1073954E-01 0.3952678E-01 -0.3963179E-01 -0.1050115E-03
132 1.688118 0.488764 -1.687260 0.3966652E-01 0.1576917E+00 0.5749582E-01 0.2016096E+01 0.1071598E-01 0.3952868E-01 -0.3963443E-01 -0.1057561E-03
133 1.810520 0.577289 2.781966 0.1429047E+00 0.6033299E+00 0.1156381E+01 0.4461377E+01 0.8849405E-02 0.2127084E+00 -0.2745844E+00 -0.6187594E-01
134 2.782274 -1.810616 -0.577205 0.1428536E+00 0.6030669E+00 0.1155379E+01 0.4460668E+01 0.8881829E-02 0.2125979E+00 -0.2744290E+00 -0.6183114E-01
135 2.972232 -1.976566 0.839819 0.1433329E+00 0.5717958E+00 0.1101521E+01 0.4730955E+01 0.2929931E-01 0.2080135E+00 -0.2730780E+00 -0.6506453E-01
137 -1.809261 2.782996 -0.577617 0.1434391E+00 0.6056260E+00 0.1165831E+01 0.4472199E+01 0.8943884E-02 0.2137910E+00 -0.2761755E+00 -0.6238451E-01
139 -0.363738 -0.363693 -0.363657 0.2027986E+00 0.7287926E+00 0.2360251E+01 0.6618873E+01 0.1106715E-04 0.3224565E+00 -0.4627149E+00 -0.1402584E+00
140 -1.688083 0.489037 1.687227 0.3966716E-01 0.1576985E+00 0.5749932E-01 0.2016063E+01 0.1072801E-01 0.3953018E-01 -0.3963572E-01 -0.1055462E-03
141 0.363692 0.363641 -0.363727 0.2028012E+00 0.7288126E+00 0.2360343E+01 0.6618832E+01 0.3313734E-05 0.3224641E+00 -0.4627251E+00 -0.1402610E+00
142 1.687262 -1.688204 0.489010 0.3965297E-01 0.1576286E+00 0.5744366E-01 0.2015755E+01 0.1072373E-01 0.3951062E-01 -0.3961410E-01 -0.1034783E-03
143 2.783139 0.577555 1.809152 0.1433860E+00 0.6053746E+00 0.1164846E+01 0.4471299E+01 0.8956472E-02 0.2136796E+00 -0.2760155E+00 -0.6233591E-01
144 1.976249 -0.839574 2.972140 0.1432877E+00 0.5716419E+00 0.1100852E+01 0.4729740E+01 0.2923223E-01 0.2079285E+00 -0.2729466E+00 -0.6501807E-01
145 2.783123 -0.577772 -1.809302 0.1433539E+00 0.6052206E+00 0.1164235E+01 0.4470767E+01 0.8938148E-02 0.2136118E+00 -0.2759184E+00 -0.6230662E-01
146 2.973159 -0.840173 1.975234 0.1438096E+00 0.5737820E+00 0.1109733E+01 0.4740740E+01 0.2980435E-01 0.2089700E+00 -0.2744944E+00 -0.6552447E-01
147 3.199153 -0.059626 -3.197464 0.2545753E+00 0.9142302E+00 0.3466980E+01 0.7707581E+01 0.8889916E-03 0.4459760E+00 -0.6633944E+00 -0.2174184E+00
148 3.199261 0.059446 3.197247 0.2545789E+00 0.9142568E+00 0.3467138E+01 0.7707536E+01 0.8876033E-03 0.4459872E+00 -0.6634103E+00 -0.2174230E+00
149 -1.687332 -1.688133 -0.488827 0.3965672E-01 0.1576465E+00 0.5745867E-01 0.2015844E+01 0.1071650E-01 0.3951569E-01 -0.3961976E-01 -0.1040741E-03
151 -3.197477 -3.199287 0.059638 0.2545794E+00 0.9142305E+00 0.3467068E+01 0.7707785E+01 0.8881378E-03 0.4459839E+00 -0.6634102E+00 -0.2174263E+00
153 -0.363676 0.363700 0.363706 0.2028029E+00 0.7288340E+00 0.2360436E+01 0.6618730E+01 0.3292138E-05 0.3224705E+00 -0.4627325E+00 -0.1402620E+00
154 0.840065 -1.975077 2.973187 0.1439239E+00 0.5742821E+00 0.1111796E+01 0.4742884E+01 0.2986443E-01 0.2092034E+00 -0.2748363E+00 -0.6563288E-01
155 0.577347 -1.809373 -2.782871 0.1432485E+00 0.6047788E+00 0.1162406E+01 0.4468551E+01 0.8948538E-02 0.2134000E+00 -0.2756053E+00 -0.6220531E-01
156 1.976345 0.839598 -2.972298 0.1432395E+00 0.5714060E+00 0.1099927E+01 0.4729042E+01 0.2922146E-01 0.2078261E+00 -0.2728007E+00 -0.6497462E-01
157 1.687227 1.688078 -0.489097 0.3965842E-01 0.1576570E+00 0.5746495E-01 0.2015853E+01 0.1073723E-01 0.3951839E-01 -0.3962253E-01 -0.1041396E-03
158 -3.199140 -0.059220 3.197465 0.2545768E+00 0.9142359E+00 0.3467030E+01 0.7707609E+01 0.8880222E-03 0.4459798E+00 -0.6634007E+00 -0.2174209E+00
159 0.839785 -2.972292 1.976377 0.1433801E+00 0.5720145E+00 0.1102381E+01 0.4731741E+01 0.2935612E-01 0.2081118E+00 -0.2732199E+00 -0.6510815E-01
160 0.577038 -2.782074 -1.810358 0.1428072E+00 0.6028998E+00 0.1154614E+01 0.4459484E+01 0.8885492E-02 0.2125092E+00 -0.2742935E+00 -0.6178427E-01
161 1.809320 -2.783008 -0.577489 0.1433932E+00 0.6054204E+00 0.1165004E+01 0.4471335E+01 0.8933492E-02 0.2136966E+00 -0.2760382E+00 -0.6234153E-01
162 1.975196 -2.973320 0.840096 0.1437994E+00 0.5737278E+00 0.1109562E+01 0.4740626E+01 0.2974989E-01 0.2089475E+00 -0.2744630E+00 -0.6551555E-01
163 1.975115 2.973181 -0.840087 0.1438490E+00 0.5739525E+00 0.1110468E+01 0.4741497E+01 0.2978887E-01 0.2090502E+00 -0.2746122E+00 -0.6556205E-01
164 -1.809380 -2.782925 0.577685 0.1433944E+00 0.6054209E+00 0.1165019E+01 0.4471391E+01 0.8927803E-02 0.2136982E+00 -0.2760412E+00 -0.6234297E-01
165 -2.972290 -1.976492 -0.839682 0.1433100E+00 0.5717040E+00 0.1101137E+01 0.4730453E+01 0.2928441E-01 0.2079681E+00 -0.2730103E+00 -0.6504214E-01
166 -2.783186 0.577548 -1.809160 0.1434008E+00 0.6054353E+00 0.1165094E+01 0.4471621E+01 0.8964287E-02 0.2137091E+00 -0.2760594E+00 -0.6235027E-01
167 -1.976230 0.839857 2.972257 0.1433008E+00 0.5716703E+00 0.1101008E+01 0.4730225E+01 0.2926531E-01 0.2079504E+00 -0.2729833E+00 -0.6503285E-01
168 -3.199326 0.059344 -3.197232 0.2545713E+00 0.9142204E+00 0.3466858E+01 0.7707460E+01 0.8878164E-03 0.4459666E+00 -0.6633781E+00 -0.2174115E+00
169 3.197354 -3.199486 -0.059360 0.2545742E+00 0.9142052E+00 0.3466878E+01 0.7707737E+01 0.8888761E-03 0.4459698E+00 -0.6633882E+00 -0.2174185E+00
170 -2.973225 -0.840202 -1.975187 0.1438419E+00 0.5739182E+00 0.1110302E+01 0.4741390E+01 0.2982522E-01 0.2090351E+00 -0.2745907E+00 -0.6555557E-01
171 -2.783113 -0.577473 1.809330 0.1433024E+00 0.6049959E+00 0.1163323E+01 0.4469750E+01 0.8944549E-02 0.2135068E+00 -0.2757647E+00 -0.6225786E-01
172 0.363706 -0.363686 0.363709 0.2027897E+00 0.7286716E+00 0.2359714E+01 0.6619492E+01 0.1302227E-04 0.3224217E+00 -0.4626756E+00 -0.1402538E+00
173 1.810416 -0.577398 -2.782052 0.1429694E+00 0.6036129E+00 0.1157525E+01 0.4462653E+01 0.8861971E-02 0.2128403E+00 -0.2747773E+00 -0.6193704E-01
174 1.809369 2.782921 0.577438 0.1433781E+00 0.6053652E+00 0.1164763E+01 0.4470957E+01 0.8934602E-02 0.2136676E+00 -0.2759939E+00 -0.6232631E-01
175 -1.810554 0.577209 -2.781954 0.1428720E+00 0.6031880E+00 0.1155795E+01 0.4460729E+01 0.8841660E-02 0.2126421E+00 -0.2744872E+00 -0.6184511E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.107412 1.107237 -1.107238 0.4990129E-02 0.2050471E-01 0.1519181E-03 0.4897176E+00 -0.1072115E-02 0.3835849E-02 -0.2545519E-02 0.1290329E-02
57 2.355318 -0.000068 -0.000120 0.4413903E-02 0.1826757E-01 0.1617171E-03 0.4480264E+00 -0.2773481E+00 0.3385609E-02 -0.2204327E-02 0.1181283E-02
58 -2.355301 0.000115 0.000176 0.4414071E-02 0.1826839E-01 0.1617264E-03 0.4480349E+00 -0.2774088E+00 0.3385767E-02 -0.2204438E-02 0.1181329E-02
69 -1.835889 1.836169 1.836005 0.1241481E-01 0.5711972E-01 0.1294670E-02 0.8030211E+00 -0.7073613E+00 0.1143114E-01 -0.8582339E-02 0.2848796E-02
73 -1.107438 -1.107212 1.107254 0.4990154E-02 0.2050499E-01 0.1519216E-03 0.4897151E+00 -0.1221125E-02 0.3835899E-02 -0.2545550E-02 0.1290349E-02
76 -0.000031 -2.355210 0.000057 0.4414524E-02 0.1827087E-01 0.1618260E-03 0.4480507E+00 -0.2771901E+00 0.3386240E-02 -0.2204762E-02 0.1181478E-02
77 0.000067 0.000042 2.355327 0.4414487E-02 0.1827139E-01 0.1618554E-03 0.4480314E+00 -0.2770005E+00 0.3386322E-02 -0.2204796E-02 0.1181526E-02
90 1.107403 -1.107311 -1.107189 0.4989947E-02 0.2050392E-01 0.1519068E-03 0.4897068E+00 -0.1506175E-02 0.3835691E-02 -0.2545402E-02 0.1290289E-02
93 1.107433 1.107267 1.107179 0.4990257E-02 0.2050523E-01 0.1519250E-03 0.4897262E+00 -0.8583893E-03 0.3835953E-02 -0.2545598E-02 0.1290355E-02
95 -0.000162 -0.000150 -2.355312 0.4414399E-02 0.1827072E-01 0.1618382E-03 0.4480332E+00 -0.2770466E+00 0.3386198E-02 -0.2204717E-02 0.1181481E-02
112 1.836001 -1.836109 1.836053 0.1241510E-01 0.5712008E-01 0.1294759E-02 0.8030476E+00 -0.7074199E+00 0.1143127E-01 -0.8582518E-02 0.2848751E-02
118 0.000107 2.355263 -0.000128 0.4414085E-02 0.1826916E-01 0.1618090E-03 0.4480182E+00 -0.2770353E+00 0.3385899E-02 -0.2204507E-02 0.1181392E-02
150 1.835963 1.835996 -1.836104 0.1241479E-01 0.5711981E-01 0.1294704E-02 0.8030182E+00 -0.7073454E+00 0.1143115E-01 -0.8582338E-02 0.2848807E-02
152 -1.836056 -1.836124 -1.835941 0.1241496E-01 0.5711898E-01 0.1294695E-02 0.8030480E+00 -0.7073648E+00 0.1143105E-01 -0.8582356E-02 0.2848695E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.111837 -1.182478 -1.178686 0.2549490E-01 0.1031117E+00 0.1524632E-01 0.1475912E+01 -0.7021217E+01 0.2352628E-01 -0.2127463E-01 0.2251652E-02
61 -2.111653 1.182429 1.178747 0.2549860E-01 0.1031379E+00 0.1525611E-01 0.1475895E+01 -0.7035825E+01 0.2353219E-01 -0.2127989E-01 0.2252297E-02
62 -1.756879 1.756599 -1.756649 0.1244519E-01 0.6294515E-01 0.2635677E-02 0.7316785E+00 -0.1241125E+01 0.1240984E-01 -0.9083396E-02 0.3326445E-02
64 -1.992037 1.992331 1.992167 0.1267726E-01 0.6014478E-01 0.2141774E-02 0.7896919E+00 -0.1151590E+01 0.1200312E-01 -0.8970052E-02 0.3033071E-02
66 -1.992131 -1.992260 -1.992112 0.1267726E-01 0.6014315E-01 0.2141605E-02 0.7897130E+00 -0.1151608E+01 0.1200285E-01 -0.8969915E-02 0.3032936E-02
67 -1.685768 -0.541304 0.541331 0.8674947E-02 0.3610304E-01 0.1032979E-02 0.6990593E+00 -0.1437882E+01 0.7068764E-02 -0.5111768E-02 0.1956997E-02
68 -1.756863 -1.756595 1.756675 0.1244512E-01 0.6294482E-01 0.2635649E-02 0.7316756E+00 -0.1241128E+01 0.1240977E-01 -0.9083334E-02 0.3326435E-02
71 -1.179171 2.111859 1.181839 0.2549130E-01 0.1030901E+00 0.1523907E-01 0.1475874E+01 -0.7014330E+01 0.2352119E-01 -0.2126985E-01 0.2251342E-02
72 -1.182172 1.178933 2.111778 0.2549569E-01 0.1031146E+00 0.1524713E-01 0.1475947E+01 -0.7019956E+01 0.2352709E-01 -0.2127553E-01 0.2251564E-02
74 -0.541291 -0.541213 1.685569 0.8678260E-02 0.3611983E-01 0.1034061E-02 0.6991793E+00 -0.1438015E+01 0.7072232E-02 -0.5114506E-02 0.1957726E-02
78 -0.541205 -1.685524 0.541449 0.8677349E-02 0.3611553E-01 0.1033816E-02 0.6991402E+00 -0.1438016E+01 0.7071331E-02 -0.5113779E-02 0.1957552E-02
81 -1.179746 -2.111817 -1.181335 0.2549174E-01 0.1030912E+00 0.1523933E-01 0.1475902E+01 -0.7013671E+01 0.2352156E-01 -0.2127031E-01 0.2251247E-02
84 0.541150 -1.685547 -0.541334 0.8677198E-02 0.3611460E-01 0.1033803E-02 0.6991380E+00 -0.1438059E+01 0.7071145E-02 -0.5113641E-02 0.1957505E-02
86 -1.182463 -1.178623 -2.111666 0.2549978E-01 0.1031367E+00 0.1525461E-01 0.1476026E+01 -0.7026185E+01 0.2353247E-01 -0.2128076E-01 0.2251706E-02
89 1.179599 -2.111807 1.181555 0.2549138E-01 0.1030886E+00 0.1523846E-01 0.1475903E+01 -0.7012790E+01 0.2352098E-01 -0.2126979E-01 0.2251185E-02
91 1.685766 -0.541485 -0.541235 0.8674245E-02 0.3609949E-01 0.1032761E-02 0.6990339E+00 -0.1437867E+01 0.7068030E-02 -0.5111188E-02 0.1956842E-02
92 2.111783 -1.182462 1.178801 0.2549471E-01 0.1031105E+00 0.1524594E-01 0.1475912E+01 -0.7021092E+01 0.2352600E-01 -0.2127438E-01 0.2251624E-02
94 1.182312 -1.178662 2.111760 0.2550215E-01 0.1031496E+00 0.1525891E-01 0.1476070E+01 -0.7029322E+01 0.2353560E-01 -0.2128380E-01 0.2251799E-02
96 0.541304 1.685526 0.541292 0.8677146E-02 0.3611412E-01 0.1033762E-02 0.6991403E+00 -0.1438044E+01 0.7071054E-02 -0.5113579E-02 0.1957475E-02
97 0.541204 -0.541387 -1.685561 0.8677868E-02 0.3611798E-01 0.1033937E-02 0.6991625E+00 -0.1437995E+01 0.7071844E-02 -0.5114193E-02 0.1957651E-02
98 1.179125 2.111689 -1.181958 0.2549449E-01 0.1031090E+00 0.1524571E-01 0.1475913E+01 -0.7021477E+01 0.2352565E-01 -0.2127407E-01 0.2251587E-02
100 1.182571 1.178488 -2.111870 0.2549336E-01 0.1031001E+00 0.1524184E-01 0.1475931E+01 -0.7013162E+01 0.2352371E-01 -0.2127239E-01 0.2251314E-02
101 1.992073 -1.992231 1.992217 0.1267736E-01 0.6014392E-01 0.2141648E-02 0.7897137E+00 -0.1151586E+01 0.1200301E-01 -0.8970032E-02 0.3032973E-02
102 1.685736 0.541377 0.541116 0.8675887E-02 0.3610722E-01 0.1033230E-02 0.6991048E+00 -0.1437896E+01 0.7069651E-02 -0.5112496E-02 0.1957155E-02
103 0.541386 0.541284 1.685565 0.8677813E-02 0.3611778E-01 0.1033901E-02 0.6991589E+00 -0.1437970E+01 0.7071800E-02 -0.5114154E-02 0.1957646E-02
105 2.111711 1.181977 -1.179122 0.2549857E-01 0.1031375E+00 0.1525588E-01 0.1475898E+01 -0.7035184E+01 0.2353209E-01 -0.2127982E-01 0.2252273E-02
106 1.756901 1.756627 1.756575 0.1244526E-01 0.6294522E-01 0.2635685E-02 0.7316841E+00 -0.1241111E+01 0.1240987E-01 -0.9083436E-02 0.3326434E-02
107 1.992087 1.992172 -1.992230 0.1267717E-01 0.6014427E-01 0.2141710E-02 0.7896888E+00 -0.1151608E+01 0.1200301E-01 -0.8969960E-02 0.3033054E-02
117 -0.541171 1.685516 -0.541453 0.8677123E-02 0.3611403E-01 0.1033764E-02 0.6991389E+00 -0.1438052E+01 0.7071036E-02 -0.5113563E-02 0.1957472E-02
120 -0.541402 0.541190 -1.685577 0.8677537E-02 0.3611636E-01 0.1033838E-02 0.6991494E+00 -0.1437989E+01 0.7071507E-02 -0.5113924E-02 0.1957583E-02
136 1.756817 -1.756711 -1.756636 0.1244497E-01 0.6294387E-01 0.2635570E-02 0.7316710E+00 -0.1241149E+01 0.1240957E-01 -0.9083174E-02 0.3326397E-02
138 -1.685750 0.541432 -0.541128 0.8675526E-02 0.3610564E-01 0.1033136E-02 0.6990870E+00 -0.1437893E+01 0.7069314E-02 -0.5112218E-02 0.1957096E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 88 1 13 2.466710 2.467724 29
2 87 1 24 1.929528 1.929952 25
3 79 1 26 1.930792 1.931169 23
4 154 1 33 1.938126 1.938760 23
5 159 1 39 1.939653 1.940329 26
6 83 1 41 1.721755 1.721758 22
7 85 2 14 2.466744 2.467759 29
8 155 2 21 1.929614 1.929992 23
9 160 2 28 1.930842 1.931219 23
10 80 2 36 1.938093 1.938728 23
11 75 2 37 1.939573 1.940210 23
12 82 2 42 1.721756 1.721759 23
13 131 3 15 2.466775 2.467789 29
14 123 3 23 1.929349 1.929727 23
15 121 3 25 1.930943 1.931318 23
16 127 3 34 1.938106 1.938741 23
17 129 3 40 1.939730 1.940365 23
18 125 3 43 1.721758 1.721761 22
19 124 4 16 2.466775 2.467792 29
20 128 4 22 1.929411 1.929787 23
21 130 4 27 1.930745 1.931169 26
22 119 4 35 1.938220 1.938853 23
23 122 4 38 1.939748 1.940382 23
24 126 4 44 1.721746 1.721750 24
25 142 5 13 2.466914 2.467927 29
26 134 5 18 1.930718 1.931093 23
27 161 5 28 1.929215 1.929592 23
28 135 5 29 1.939795 1.940431 23
29 162 5 39 1.938480 1.939115 23
30 169 5 45 1.721761 1.721763 20
31 157 6 15 2.466848 2.467865 29
32 108 6 20 1.930782 1.931157 23
33 174 6 27 1.929253 1.929629 23
34 109 6 31 1.939750 1.940385 23
35 163 6 40 1.938336 1.938969 23
36 110 6 46 1.721760 1.721764 22
37 113 7 16 2.466871 2.467884 29
38 60 7 19 1.930837 1.931262 26
39 137 7 25 1.929086 1.929462 23
40 63 7 32 1.939867 1.940503 23
41 116 7 38 1.938390 1.939024 23
42 111 7 47 1.721758 1.721762 22
43 149 8 14 2.466869 2.467884 29
44 114 8 17 1.930567 1.930991 25
45 164 8 26 1.929212 1.929590 23
46 165 8 30 1.939858 1.940495 23
47 115 8 37 1.938579 1.939215 23
48 151 8 48 1.721753 1.721756 23
49 54 9 14 2.466702 2.467718 29
50 166 9 19 1.929195 1.929574 23
51 175 9 23 1.930663 1.931040 23
52 170 9 30 1.938365 1.939001 23
53 65 9 36 1.939965 1.940602 23
54 168 9 49 1.721765 1.721766 21
55 140 10 16 2.466744 2.467758 29
56 171 10 17 1.929468 1.929846 23
57 70 10 24 1.930485 1.930860 23
58 59 10 32 1.938332 1.939009 26
59 167 10 35 1.939875 1.940511 23
60 158 10 50 1.721756 1.721760 22
61 99 11 13 2.466661 2.467678 29
62 143 11 20 1.929236 1.929662 27
63 133 11 22 1.930571 1.930995 27
64 146 11 29 1.938456 1.939090 23
65 144 11 33 1.939908 1.940584 26
66 148 11 51 1.721752 1.721758 24
67 132 12 15 2.466754 2.467768 29
68 145 12 18 1.929327 1.929703 23
69 173 12 21 1.930393 1.930769 23
70 104 12 31 1.938460 1.939095 23
71 156 12 34 1.940052 1.940688 23
72 147 12 52 1.721759 1.721761 20
73 172 13 53 1.556081 1.556082 19
74 139 14 53 1.556057 1.556059 23
75 141 15 53 1.556052 1.556053 22
76 153 16 53 1.556048 1.556049 20

Timing

Factor
Cpu 50205.74
System 366.02
Elapsed 51411.82


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