GENERAL INFO

Title: /PMoW P01Mo03W08O39-3H-iso-29030976
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115179
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo3O39PW8
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: -4
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 0.32
System 0.05
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.02
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

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 1.34
System 0.03
Elapsed 1.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -383.3307 eV
Kinetic Energy 403.0846 eV
Coulomb (Steric+OrbInt) Energy -74.3252 eV
XC Energy -381.2542 eV
Solvation -18.7216 eV
Total Bonding Energy -454.5471 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070377
Orthogonalized Fragments: 0.00044386627337
SCF: 0.00030262273323

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
-2.35360504 -2.09322605 -1.23896630 3.38468454

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.51949893 3.38548013 -1.03216862 12.52865007 8.48224708 -0.00915113

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.543968 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.220 41.414 220.857 311.491
Internal Energy (kcal.mol-1): 0.889 0.889 140.851 142.628
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.856 221.817
G (kJ.mol-1 // kcal.mol-1) -43646.5 // -10431.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.077517 -2.594793 2.524692
Mo -2.583451 2.516088 0.129300
Mo -2.643420 -2.491200 -0.090183
P -0.060516 -0.017821 -0.012971
W 0.111274 2.501382 -2.510316
W -0.083386 2.540270 2.532910
W 2.466986 -2.584212 -0.006471
W 2.554729 2.525893 -0.074546
W -2.544917 -0.099517 -2.556631
W -2.519249 0.098082 2.613665
W 2.535248 -0.161230 2.547469
W 2.612466 0.078697 -2.567495
O 0.867290 -0.931081 0.852679
O -1.023547 -0.842587 -0.883756
O 0.862681 0.886078 -0.903980
O -0.886310 0.901768 0.957682
O -3.053963 -1.154190 1.239302
O 3.085821 -1.146362 -1.155427
O -3.042740 1.135199 -1.145874
O 3.000536 1.188677 1.198484
O 1.357142 -1.245898 -3.113233
O 1.148162 1.183617 3.009287
O -1.157653 1.094960 -3.040001
O -1.183510 -1.154474 3.072362
O -1.184027 2.961606 -1.191858
O -1.210779 -3.003792 1.205139
O 1.141541 3.048939 1.140150
O 1.183473 -3.051693 -1.182072
O 3.348752 -1.483106 1.512240
O -3.483879 -1.495741 -1.458812
O 3.393441 1.506099 -1.464815
O -3.405596 1.486805 1.530328
O 1.443984 -1.475242 3.409434
O 1.514526 1.445723 -3.379227
O -1.518513 1.548313 3.410250
O -1.804905 -1.622831 -3.461556
O -1.526670 -3.450659 -1.399586
O -1.509612 3.388307 1.478942
O 1.502387 -3.389755 1.523202
O 1.498842 3.364670 -1.505043
O -0.213223 -3.780781 3.735949
O 3.871830 -0.109915 -3.738627
O -0.183378 3.685371 -3.736105
O 0.207679 3.765547 3.720256
O 3.713502 -3.774557 -0.226081
O 3.743974 3.745721 0.218156
O -3.773565 3.716344 -0.187018
O -3.846526 -3.678456 0.230852
O -3.770176 0.305157 -3.710265
O -3.724986 -0.170046 3.825009
O 3.723981 0.146896 3.766693
H -1.548242 -2.368881 -2.845597
H -0.542747 -3.314185 -1.245970
H 1.137921 -1.964204 -2.438617

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,+3 14
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.077517 -2.594793 2.524692 0.1240649E+06
2 -2.583451 2.516088 0.129300 0.1240649E+06
3 -2.643420 -2.491200 -0.090183 0.1240650E+06
4 -0.060516 -0.017821 -0.012971 0.2439526E+04
5 0.111274 2.501382 -2.510316 0.4361414E+07
6 -0.083386 2.540270 2.532910 0.4361414E+07
7 2.466986 -2.584212 -0.006471 0.4361414E+07
8 2.554729 2.525893 -0.074546 0.4361414E+07
9 -2.544917 -0.099517 -2.556631 0.4361414E+07
10 -2.519249 0.098082 2.613665 0.4361414E+07
11 2.535248 -0.161230 2.547469 0.4361414E+07
12 2.612466 0.078697 -2.567495 0.4361415E+07
13 0.867290 -0.931081 0.852679 0.3187833E+03
14 -1.023547 -0.842587 -0.883756 0.3187851E+03
15 0.862681 0.886078 -0.903980 0.3187732E+03
16 -0.886310 0.901768 0.957682 0.3187682E+03
17 -3.053963 -1.154190 1.239302 0.3189518E+03
18 3.085821 -1.146362 -1.155427 0.3188555E+03
19 -3.042740 1.135199 -1.145874 0.3189530E+03
20 3.000536 1.188677 1.198484 0.3188689E+03
21 1.357142 -1.245898 -3.113233 0.3187454E+03
22 1.148162 1.183617 3.009287 0.3188861E+03
23 -1.157653 1.094960 -3.040001 0.3188807E+03
24 -1.183510 -1.154474 3.072362 0.3189495E+03
25 -1.184027 2.961606 -1.191858 0.3189382E+03
26 -1.210779 -3.003792 1.205139 0.3190249E+03
27 1.141541 3.048939 1.140150 0.3188756E+03
28 1.183473 -3.051693 -1.182072 0.3191395E+03
29 3.348752 -1.483106 1.512240 0.3190062E+03
30 -3.483879 -1.495741 -1.458812 0.3190598E+03
31 3.393441 1.506099 -1.464815 0.3189625E+03
32 -3.405596 1.486805 1.530328 0.3190395E+03
33 1.443984 -1.475242 3.409434 0.3190164E+03
34 1.514526 1.445723 -3.379227 0.3189567E+03
35 -1.518513 1.548313 3.410250 0.3189670E+03
36 -1.804905 -1.622831 -3.461556 0.3187566E+03
37 -1.526670 -3.450659 -1.399586 0.3187937E+03
38 -1.509612 3.388307 1.478942 0.3190394E+03
39 1.502387 -3.389755 1.523202 0.3190262E+03
40 1.498842 3.364670 -1.505043 0.3189641E+03
41 -0.213223 -3.780781 3.735949 0.3195086E+03
42 3.871830 -0.109915 -3.738627 0.3193566E+03
43 -0.183378 3.685371 -3.736105 0.3193723E+03
44 0.207679 3.765547 3.720256 0.3193632E+03
45 3.713502 -3.774557 -0.226081 0.3193294E+03
46 3.743974 3.745721 0.218156 0.3193699E+03
47 -3.773565 3.716344 -0.187018 0.3195116E+03
48 -3.846526 -3.678456 0.230852 0.3195088E+03
49 -3.770176 0.305157 -3.710265 0.3193641E+03
50 -3.724986 -0.170046 3.825009 0.3193682E+03
51 3.723981 0.146896 3.766693 0.3193611E+03
52 -1.548242 -2.368881 -2.845597 0.4367480E+00
53 -0.542747 -3.314185 -1.245970 0.4319040E+00
54 1.137921 -1.964204 -2.438617 0.4262017E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.729522 0.624104 -0.435662 0.9285300E-02 0.3887426E-01 0.1212363E-02 0.7271282E+00 -0.1451566E+01 0.7656816E-02 -0.5595069E-02 0.2061748E-02
56 -1.770886 1.696809 -1.768542 0.1201118E-01 0.5979119E-01 0.2392132E-02 0.7260257E+00 -0.1257907E+01 0.1177395E-01 -0.8600094E-02 0.3173852E-02
57 -2.014030 2.009119 2.005830 0.1244652E-01 0.5869346E-01 0.2025154E-02 0.7848198E+00 -0.1146835E+01 0.1170157E-01 -0.8729771E-02 0.2971797E-02
61 -0.527629 -0.580676 1.715293 0.8272256E-02 0.3417030E-01 0.9204625E-03 0.6823454E+00 -0.1431078E+01 0.6666549E-02 -0.4790521E-02 0.1876027E-02
63 -0.151804 2.905956 0.106556 0.5072777E-02 0.2100441E-01 0.5009260E-03 0.4913363E+00 -0.2963341E+01 0.3930745E-02 -0.2610387E-02 0.1320358E-02
66 0.567790 0.478500 1.688992 0.8557175E-02 0.3576833E-01 0.9948577E-03 0.6897078E+00 -0.1417770E+01 0.6989293E-02 -0.5036503E-02 0.1952790E-02
67 -0.595916 1.655045 -0.504128 0.8891412E-02 0.3686141E-01 0.1097146E-02 0.7133880E+00 -0.1458123E+01 0.7239255E-02 -0.5263158E-02 0.1976097E-02
71 0.525797 1.694404 0.522185 0.8493394E-02 0.3550339E-01 0.9677133E-03 0.6862444E+00 -0.1404429E+01 0.6932398E-02 -0.4988949E-02 0.1943449E-02
72 -1.224316 1.160451 2.158825 0.2625232E-01 0.1054267E+00 0.1567921E-01 0.1515684E+01 -0.5525457E+01 0.2422918E-01 -0.2210169E-01 0.2127495E-02
76 0.345007 -1.752183 -0.721595 0.6952667E-02 0.2836981E-01 0.8219706E-03 0.6151898E+00 -0.1926833E+01 0.5455503E-02 -0.3818553E-02 0.1636950E-02
79 -2.119853 1.252947 1.151714 0.2431125E-01 0.9600096E-01 0.1296317E-01 0.1464479E+01 -0.5424298E+01 0.2185813E-01 -0.1971603E-01 0.2142107E-02
86 1.078068 -2.136204 1.246106 0.2462772E-01 0.9914511E-01 0.1400599E-01 0.1448935E+01 -0.6643419E+01 0.2250980E-01 -0.2023333E-01 0.2276474E-02
87 0.074346 -2.941326 0.113634 0.4749764E-02 0.1922904E-01 0.3929670E-03 0.4809600E+00 -0.2185352E+01 0.3590190E-02 -0.2373120E-02 0.1217070E-02
90 1.891961 -1.784742 -1.749507 0.1451190E-01 0.6890416E-01 0.3581968E-02 0.8634588E+00 -0.1385823E+01 0.1396302E-01 -0.1070000E-01 0.3263017E-02
92 1.970976 -2.016564 2.019145 0.1235997E-01 0.5793249E-01 0.2062746E-02 0.7859350E+00 -0.1193449E+01 0.1155255E-01 -0.8621971E-02 0.2930575E-02
94 -0.630043 -1.674442 0.533857 0.8428866E-02 0.3470700E-01 0.9865126E-03 0.6931246E+00 -0.1475717E+01 0.6786844E-02 -0.4896939E-02 0.1889905E-02
95 2.084864 -1.313764 1.043678 0.2464681E-01 0.9732452E-01 0.1290907E-01 0.1477947E+01 -0.4118247E+01 0.2221411E-01 -0.2009708E-01 0.2117025E-02
97 1.695285 -0.531644 -0.568922 0.8049049E-02 0.3329722E-01 0.8497325E-03 0.6690309E+00 -0.1401755E+01 0.6477739E-02 -0.4631173E-02 0.1846565E-02
102 -2.944215 0.069645 0.122200 0.4968160E-02 0.2049468E-01 0.5062071E-03 0.4863677E+00 -0.5329401E+01 0.3831111E-02 -0.2538552E-02 0.1292559E-02
110 -2.200372 -2.152931 -2.000559 0.1248259E-01 0.5647168E-01 0.2230959E-02 0.8196410E+00 -0.1310463E+01 0.1134055E-01 -0.8563181E-02 0.2777369E-02
112 -1.783563 -1.751561 1.806852 0.1210028E-01 0.6069727E-01 0.2463923E-02 0.7240520E+00 -0.1257589E+01 0.1194738E-01 -0.8720437E-02 0.3226940E-02
113 -2.221455 -1.210917 -1.103469 0.2582601E-01 0.1053955E+00 0.1560166E-01 0.1475322E+01 -0.5580433E+01 0.2404475E-01 -0.2174064E-01 0.2304111E-02
115 -1.739823 -0.502856 0.610325 0.8740089E-02 0.3612833E-01 0.1045695E-02 0.7073348E+00 -0.1450330E+01 0.7086173E-02 -0.5140263E-02 0.1945910E-02
117 -0.253234 -0.514382 -2.998110 0.3202613E-02 0.1261701E-01 0.1313564E-03 0.3800414E+00 -0.1419023E+01 0.2302625E-02 -0.1450999E-02 0.8516262E-03
118 -0.563014 0.543649 -1.681754 0.9182762E-02 0.3940646E-01 0.1212888E-02 0.7041545E+00 -0.1422076E+01 0.7723920E-02 -0.5596225E-02 0.2127695E-02
124 2.009820 1.971964 -1.995266 0.1255139E-01 0.5929520E-01 0.2100740E-02 0.7877952E+00 -0.1162322E+01 0.1182889E-01 -0.8833972E-02 0.2994913E-02
126 1.734698 1.783345 1.753917 0.1244463E-01 0.6243533E-01 0.2607842E-02 0.7375972E+00 -0.1258234E+01 0.1232473E-01 -0.9040621E-02 0.3284105E-02
127 1.297333 2.092108 -1.052088 0.2541816E-01 0.9889110E-01 0.1304473E-01 0.1531192E+01 -0.3571181E+01 0.2279107E-01 -0.2085936E-01 0.1931706E-02
129 2.951301 -0.050028 0.086421 0.4906665E-02 0.2006045E-01 0.4952275E-03 0.4866872E+00 -0.6059008E+01 0.3750207E-02 -0.2485301E-02 0.1264906E-02
132 1.051672 -1.293410 2.098104 0.2306430E-01 0.8994994E-01 0.1098711E-01 0.1431680E+01 -0.4118617E+01 0.2035747E-01 -0.1822746E-01 0.2130015E-02
133 -1.324966 2.107084 1.069464 0.2527986E-01 0.1004496E+00 0.1360729E-01 0.1493789E+01 -0.3899318E+01 0.2299370E-01 -0.2087501E-01 0.2118693E-02
137 0.093003 -0.101614 2.953108 0.5022187E-02 0.2065843E-01 0.4901383E-03 0.4912893E+00 -0.3034875E+01 0.3865957E-02 -0.2567308E-02 0.1298650E-02
141 1.666286 0.528887 0.546580 0.8015621E-02 0.3307580E-01 0.8534491E-03 0.6688540E+00 -0.1420504E+01 0.6434421E-02 -0.4599891E-02 0.1834530E-02
143 0.439027 -0.785802 -1.779316 0.5293109E-02 0.2170843E-01 0.4752573E-03 0.5103124E+00 -0.1912467E+01 0.4079658E-02 -0.2732209E-02 0.1347449E-02
145 -0.285805 -1.218352 -2.502551 0.3709082E-02 0.1477943E-01 0.1539521E-03 0.4143809E+00 -0.1289793E+01 0.2718417E-02 -0.1741978E-02 0.9764392E-03
153 -0.142152 -2.141792 -1.059108 0.7136858E-02 0.2846654E-01 0.9050552E-03 0.6404083E+00 -0.2260586E+01 0.5504015E-02 -0.3891395E-02 0.1612620E-02
154 -1.517240 -1.875764 -1.837151 0.1055659E-01 0.4773350E-01 0.1454832E-02 0.7333809E+00 -0.1195061E+01 0.9414201E-02 -0.6895028E-02 0.2519173E-02
155 2.098853 1.071815 -1.274300 0.2335280E-01 0.9114633E-01 0.1145874E-01 0.1442466E+01 -0.4639299E+01 0.2066920E-01 -0.1855182E-01 0.2117383E-02
170 0.316731 -1.477491 -1.658549 0.5225564E-02 0.2091610E-01 0.4557406E-03 0.5184270E+00 -0.2029909E+01 0.3937829E-02 -0.2646631E-02 0.1291197E-02
178 1.343858 0.990104 -2.097467 0.2498990E-01 0.9744739E-01 0.1270121E-01 0.1510488E+01 -0.3681492E+01 0.2237428E-01 -0.2038670E-01 0.1987571E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.865873 1.856660 1.859043 0.1222483E-01 0.5596243E-01 0.1258861E-02 0.7988301E+00 -0.7281775E+00 0.1118976E-01 -0.8388908E-02 0.2800849E-02
62 -1.147443 1.112418 -1.104399 0.5232301E-02 0.2162945E-01 0.1737881E-03 0.5024069E+00 -0.2909005E+00 0.4057691E-02 -0.2708019E-02 0.1349671E-02
69 -0.039019 2.340464 0.017844 0.4472311E-02 0.1858685E-01 0.1662586E-03 0.4500844E+00 -0.3128730E+00 0.3446377E-02 -0.2246042E-02 0.1200335E-02
75 1.101419 1.088271 1.089915 0.4782608E-02 0.1972610E-01 0.1412482E-03 0.4742566E+00 -0.1768318E+00 0.3677484E-02 -0.2423444E-02 0.1254040E-02
82 1.785973 -1.842725 1.827089 0.1195530E-01 0.5423208E-01 0.1143920E-02 0.7942514E+00 -0.5785954E+00 0.1083343E-01 -0.8108832E-02 0.2724594E-02
96 0.935852 -1.125730 -1.249711 0.4129274E-02 0.1696696E-01 0.1330794E-03 0.4316502E+00 -0.5535339E+00 0.3132985E-02 -0.2024230E-02 0.1108755E-02
98 2.334731 0.006023 0.006183 0.4161885E-02 0.1724740E-01 0.1352865E-03 0.4302356E+00 -0.2809681E+00 0.3183752E-02 -0.2055654E-02 0.1128098E-02
107 -0.110434 -2.339820 -0.101814 0.3980602E-02 0.1627970E-01 0.1094639E-03 0.4232021E+00 -0.2968079E+00 0.3000351E-02 -0.1930776E-02 0.1069575E-02
109 -2.423483 0.069893 0.124407 0.4476700E-02 0.1875596E-01 0.1749226E-03 0.4467561E+00 -0.2254502E+00 0.3475133E-02 -0.2261275E-02 0.1213858E-02
114 -1.738035 -1.853480 -1.802996 0.1044330E-01 0.4708919E-01 0.9592587E-03 0.7301661E+00 -0.7729965E+00 0.9280821E-02 -0.6789344E-02 0.2491477E-02
120 0.049913 -0.075251 2.363373 0.4355857E-02 0.1803810E-01 0.1510244E-03 0.4438250E+00 -0.3048958E+00 0.3339923E-02 -0.2170322E-02 0.1169602E-02
125 -1.138473 -1.110446 1.150877 0.4878612E-02 0.1987324E-01 0.1433306E-03 0.4865995E+00 -0.1226063E+00 0.3715136E-02 -0.2461962E-02 0.1253174E-02
139 -0.217989 -0.508720 -2.648219 0.3116012E-02 0.1237392E-01 0.9685515E-04 0.3702011E+00 -0.7107497E+00 0.2253189E-02 -0.1412897E-02 0.8402919E-03
160 1.844789 1.798244 -1.823040 0.1222384E-01 0.5580689E-01 0.1218031E-02 0.8009494E+00 -0.6644427E+00 0.1116359E-01 -0.8375448E-02 0.2788137E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.840950 2.733451 -0.564275 0.1205196E+00 0.5052132E+00 0.7810228E+00 0.4010834E+01 0.7873456E-02 0.1686325E+00 -0.2109616E+00 -0.4232917E-01
60 -2.002691 2.956785 0.841506 0.1377918E+00 0.5458878E+00 0.9901658E+00 0.4640331E+01 0.4909605E-01 0.1965271E+00 -0.2565823E+00 -0.6005518E-01
64 -1.704709 1.678379 0.534946 0.3670484E-01 0.1495565E+00 0.5047706E-01 0.1867871E+01 0.1384916E-01 0.3656575E-01 -0.3574238E-01 0.8233669E-03
65 -0.840232 2.971991 1.961877 0.1349872E+00 0.5338240E+00 0.9593237E+00 0.4585314E+01 0.2502270E-01 0.1909603E+00 -0.2484646E+00 -0.5750429E-01
68 -0.047527 3.142075 -3.173724 0.2491435E+00 0.9117588E+00 0.3358101E+01 0.7455597E+01 0.2840415E-02 0.4351975E+00 -0.6424554E+00 -0.2072579E+00
70 0.073505 3.203283 3.175486 0.2482872E+00 0.9062925E+00 0.3326930E+01 0.7457648E+01 0.2455343E-02 0.4326659E+00 -0.6387586E+00 -0.2060927E+00
73 -0.474678 1.685418 1.708756 0.4527274E-01 0.1806271E+00 0.7952889E-01 0.2193941E+01 0.1348597E-01 0.4661641E-01 -0.4807603E-01 -0.1459622E-02
74 0.474230 1.656984 -1.671493 0.4678265E-01 0.1861052E+00 0.8568429E-01 0.2249034E+01 0.1187001E-01 0.4845740E-01 -0.5038851E-01 -0.1931105E-02
77 0.574258 1.811398 2.770799 0.1577405E+00 0.6627128E+00 0.1423606E+01 0.4788430E+01 0.1692490E-01 0.2426752E+00 -0.3196722E+00 -0.7699701E-01
78 0.855044 1.927534 -2.954104 0.1365722E+00 0.5452189E+00 0.9901840E+00 0.4577689E+01 0.2881994E-01 0.1948633E+00 -0.2534218E+00 -0.5855853E-01
80 1.771778 -2.828794 -0.635429 0.2053429E+00 0.7991838E+00 0.2331456E+01 0.6162627E+01 0.1578210E-02 0.3384086E+00 -0.4770213E+00 -0.1386127E+00
81 1.947225 -2.991869 0.806698 0.1298635E+00 0.5112034E+00 0.8841075E+00 0.4489156E+01 0.1893194E-01 0.1808202E+00 -0.2338396E+00 -0.5301937E-01
83 -0.583465 -1.830640 2.796541 0.1160442E+00 0.4842375E+00 0.7167697E+00 0.3928802E+01 0.5837933E-02 0.1599760E+00 -0.1988926E+00 -0.3891660E-01
84 0.258803 -1.098742 -1.876223 0.5492785E-02 0.2206616E-01 0.7058486E-03 0.5339993E+00 0.5382584E+00 0.4168665E-02 -0.2820789E-02 0.1347875E-02
85 1.173215 -2.309740 -2.015423 0.4955776E-01 0.1290784E+00 0.1022561E+00 0.3569541E+01 0.1463419E-01 0.4071100E-01 -0.4915241E-01 -0.8441409E-02
88 1.634668 -1.720840 0.414914 0.4078198E-01 0.1596757E+00 0.6100495E-01 0.2085234E+01 0.1423851E-01 0.4048600E-01 -0.4105308E-01 -0.5670773E-03
89 0.463018 -1.731014 1.658715 0.3614908E-01 0.1478114E+00 0.4926373E-01 0.1842471E+01 0.1127473E-01 0.3598266E-01 -0.3501247E-01 0.9701919E-03
91 1.666479 -0.535533 1.666344 0.3700901E-01 0.1436456E+00 0.4714863E-01 0.1971665E+01 0.3219273E-01 0.3574181E-01 -0.3557222E-01 0.1695908E-03
93 2.781431 -1.814991 -0.617308 0.1393764E+00 0.5789291E+00 0.1081433E+01 0.4459672E+01 0.1137716E-01 0.2040646E+00 -0.2633969E+00 -0.5933233E-01
99 1.673309 1.673921 -0.480968 0.3730525E-01 0.1439377E+00 0.4783181E-01 0.1993986E+01 0.1198836E-01 0.3594834E-01 -0.3591227E-01 0.3607102E-04
100 3.198732 3.186480 0.083514 0.2499350E+00 0.8992819E+00 0.3338368E+01 0.7599105E+01 0.1085420E-02 0.4346194E+00 -0.6444183E+00 -0.2097989E+00
101 -3.207982 0.118790 -3.180644 0.2481355E+00 0.9129580E+00 0.3343236E+01 0.7395665E+01 0.3917774E-02 0.4334902E+00 -0.6387408E+00 -0.2052506E+00
103 -3.171940 -0.046591 3.269433 0.2488716E+00 0.9014933E+00 0.3326448E+01 0.7526788E+01 0.2126161E-02 0.4329717E+00 -0.6405702E+00 -0.2075984E+00
104 -1.747978 -0.457273 -1.679575 0.4807578E-01 0.1928611E+00 0.9348717E-01 0.2271150E+01 0.1176395E-01 0.5039420E-01 -0.5257313E-01 -0.2178926E-02
105 -0.219613 -1.414272 -3.239228 0.5286286E-02 0.2059385E-01 0.7641444E-03 0.5367762E+00 0.9151554E-01 0.3892904E-02 -0.2637345E-02 0.1255559E-02
106 -2.971595 0.834285 2.026581 0.1326180E+00 0.5274485E+00 0.9264673E+00 0.4505787E+01 0.2439413E-01 0.1869319E+00 -0.2420016E+00 -0.5506974E-01
108 -2.795046 0.555270 -1.800200 0.1401412E+00 0.5918843E+00 0.1110643E+01 0.4402027E+01 0.6672469E-02 0.2072095E+00 -0.2664479E+00 -0.5923841E-01
111 -1.799784 -1.632409 -0.473114 0.3966252E-01 0.1627668E+00 0.6182866E-01 0.1952905E+01 0.1225014E-01 0.4037231E-01 -0.4005292E-01 0.3193952E-03
116 -2.146733 -0.922364 -3.009503 0.1539057E+00 0.5863003E+00 0.1250530E+01 0.5194982E+01 0.1224378E+00 0.2246259E+00 -0.3026767E+00 -0.7805080E-01
119 -0.391504 0.354545 0.380611 0.1961901E+00 0.6631482E+00 0.2062774E+01 0.6883317E+01 0.6540701E-02 0.3007188E+00 -0.4356506E+00 -0.1349318E+00
121 0.314607 -0.387565 0.336958 0.1999321E+00 0.6921931E+00 0.2203871E+01 0.6805446E+01 0.4104997E-02 0.3116440E+00 -0.4502397E+00 -0.1385957E+00
122 0.569093 2.795209 1.786715 0.1458603E+00 0.6133616E+00 0.1206782E+01 0.4540723E+01 0.9196990E-02 0.2182730E+00 -0.2832055E+00 -0.6493257E-01
123 0.851192 2.943131 -1.963826 0.1513256E+00 0.6024570E+00 0.1237125E+01 0.4915198E+01 0.4469511E-01 0.2237926E+00 -0.2969710E+00 -0.7317839E-01
128 3.141098 -3.228708 -0.125183 0.2440273E+00 0.8885495E+00 0.3200324E+01 0.7390304E+01 0.1114728E-01 0.4217020E+00 -0.6212667E+00 -0.1995646E+00
130 -3.024363 -0.836374 -1.963043 0.1215602E+00 0.4709532E+00 0.7525932E+00 0.4364700E+01 0.1374497E-02 0.1641409E+00 -0.2105436E+00 -0.4640262E-01
131 -2.787514 -0.567118 1.876469 0.1420123E+00 0.5950943E+00 0.1136372E+01 0.4476140E+01 0.1131879E-01 0.2101710E+00 -0.2715683E+00 -0.6139738E-01
134 0.034575 -3.218217 -1.228074 0.3890640E-01 0.1137625E+00 0.6529263E-01 0.2705926E+01 0.2849668E-02 0.3178679E-01 -0.3513295E-01 -0.3346161E-02
135 -0.846280 2.001777 2.981041 0.1389387E+00 0.5540654E+00 0.1030037E+01 0.4635439E+01 0.3011613E-01 0.1993582E+00 -0.2602001E+00 -0.6084190E-01
136 -0.580155 2.729065 -1.802371 0.1529991E+00 0.6436403E+00 0.1330410E+01 0.4685808E+01 0.1743407E-01 0.2329390E+00 -0.3049680E+00 -0.7202894E-01
138 0.311117 0.349354 -0.372750 0.1971156E+00 0.6685122E+00 0.2094210E+01 0.6881856E+01 0.6609579E-02 0.3031106E+00 -0.4390931E+00 -0.1359825E+00
140 0.831080 -2.994157 1.982763 0.1438603E+00 0.5697776E+00 0.1086432E+01 0.4776861E+01 0.6179591E-01 0.2083691E+00 -0.2742938E+00 -0.6592472E-01
142 1.941767 -0.860150 2.989939 0.1535311E+00 0.6077436E+00 0.1272910E+01 0.4991374E+01 0.3867524E-01 0.2276854E+00 -0.3034349E+00 -0.7574951E-01
144 1.943743 -0.635930 -2.830440 0.1594275E+00 0.6088119E+00 0.1352985E+01 0.5305613E+01 0.1133339E+00 0.2360570E+00 -0.3199110E+00 -0.8385402E-01
146 2.846170 -0.576259 -1.812640 0.1444922E+00 0.5978967E+00 0.1163057E+01 0.4585579E+01 0.1737077E-01 0.2138870E+00 -0.2782999E+00 -0.6441287E-01
147 2.983790 1.971401 -0.815775 0.1516262E+00 0.6068778E+00 0.1250158E+01 0.4895557E+01 0.3284071E-01 0.2249382E+00 -0.2981569E+00 -0.7321873E-01
148 3.009630 0.834929 -1.970209 0.1338008E+00 0.5456838E+00 0.9672639E+00 0.4420147E+01 0.1579555E-01 0.1914474E+00 -0.2464739E+00 -0.5502646E-01
149 -2.807272 1.780662 -0.542972 0.1331461E+00 0.5598006E+00 0.9700688E+00 0.4273600E+01 0.1414585E-01 0.1929820E+00 -0.2460137E+00 -0.5303179E-01
150 -2.997764 1.959447 0.869405 0.1410109E+00 0.5558246E+00 0.1038442E+01 0.4736197E+01 0.4997882E-01 0.2023247E+00 -0.2656933E+00 -0.6336856E-01
151 -2.030373 -2.979559 -0.765872 0.1296854E+00 0.4690254E+00 0.8108818E+00 0.4881675E+01 0.1063838E+00 0.1735721E+00 -0.2298879E+00 -0.5631578E-01
152 -1.563252 -2.713238 -2.339789 0.3670693E-01 0.1043308E+00 0.5270398E-01 0.2677817E+01 0.2684870E-01 0.2902924E-01 -0.3197579E-01 -0.2946547E-02
156 -0.561397 1.750024 -2.776573 0.1303050E+00 0.5501209E+00 0.9476931E+00 0.4195241E+01 0.1294695E-01 0.1878489E+00 -0.2381676E+00 -0.5031867E-01
157 1.704799 0.479172 -1.704829 0.3341621E-01 0.1276241E+00 0.3598610E-01 0.1871871E+01 0.3200034E-01 0.3122467E-01 -0.3054332E-01 0.6813480E-03
158 -1.802205 -0.573051 2.840520 0.1599963E+00 0.6697747E+00 0.1461558E+01 0.4851405E+01 0.2325805E-01 0.2470186E+00 -0.3265936E+00 -0.7957495E-01
159 1.981533 2.953051 -0.832376 0.1343951E+00 0.5347364E+00 0.9552514E+00 0.4544080E+01 0.2049842E-01 0.1903679E+00 -0.2470518E+00 -0.5668384E-01
161 2.776072 1.808193 0.604805 0.1547120E+00 0.6543420E+00 0.1375344E+01 0.4695498E+01 0.1472567E-01 0.2370762E+00 -0.3105670E+00 -0.7349074E-01
162 -3.067588 -1.952861 -0.817063 0.1528472E+00 0.6106524E+00 0.1252303E+01 0.4930772E+01 0.8053156E-01 0.2272332E+00 -0.3018033E+00 -0.7457012E-01
163 -2.840123 -1.782231 0.613714 0.1347909E+00 0.5654000E+00 0.9972869E+00 0.4318754E+01 0.1728286E-01 0.1959760E+00 -0.2506019E+00 -0.5462597E-01
164 -0.455582 -0.349060 -0.365879 0.2106016E+00 0.8077060E+00 0.2685497E+01 0.6360083E+01 0.2674966E-01 0.3486626E+00 -0.4953986E+00 -0.1467361E+00
165 -3.286587 -3.126458 0.080764 0.2375183E+00 0.8554492E+00 0.2997515E+01 0.7338052E+01 0.1045291E-02 0.4041303E+00 -0.5943983E+00 -0.1902680E+00
166 -1.800784 0.539069 -2.798288 0.1571750E+00 0.6607263E+00 0.1418638E+01 0.4774162E+01 0.1742852E-01 0.2415550E+00 -0.3179284E+00 -0.7637341E-01
167 -1.670726 0.490402 1.749242 0.4063507E-01 0.1584735E+00 0.5950523E-01 0.2088453E+01 0.1329303E-01 0.4020245E-01 -0.4078651E-01 -0.5840607E-03
168 -1.975559 0.869557 3.019212 0.1457946E+00 0.5811209E+00 0.1142426E+01 0.4789045E+01 0.3613585E-01 0.2128124E+00 -0.2803446E+00 -0.6753218E-01
169 -1.883898 -2.742756 0.589698 0.1142547E+00 0.4755183E+00 0.6930340E+00 0.3898545E+01 0.1314463E-01 0.1564959E+00 -0.1941123E+00 -0.3761637E-01
171 1.798051 2.787930 0.572086 0.1414166E+00 0.5953570E+00 0.1127948E+01 0.4442934E+01 0.8583484E-02 0.2094400E+00 -0.2700408E+00 -0.6060075E-01
172 -1.604890 -2.200110 -2.982001 0.3136442E+00 -0.1585194E+01 0.5460112E+01 -0.6293991E+01 0.1509470E-02 0.1515175E+00 -0.6993335E+00 -0.5478160E+00
173 -0.606558 -2.790257 1.822640 0.1498182E+00 0.6263108E+00 0.1246045E+01 0.4649766E+01 0.3262997E-01 0.2257267E+00 -0.2948758E+00 -0.6914904E-01
174 -0.077470 -3.229109 3.172709 0.2380551E+00 0.8461455E+00 0.2982244E+01 0.7446703E+01 0.3064313E-02 0.4035657E+00 -0.5955950E+00 -0.1920293E+00
175 0.093191 -1.936720 -1.005089 0.7315138E-02 0.2863459E-01 0.1263456E-02 0.6633760E+00 0.1045525E+01 0.5563911E-02 -0.3969174E-02 0.1594737E-02
176 2.915098 -1.991824 0.794380 0.1030556E+00 0.4145667E+00 0.5345072E+00 0.3765344E+01 0.7182827E-02 0.1341355E+00 -0.1646294E+00 -0.3049387E-01
177 2.954805 -0.867712 1.982597 0.1737248E+00 0.6855063E+00 0.1655052E+01 0.5437150E+01 0.4950931E-01 0.2695511E+00 -0.3677256E+00 -0.9817450E-01
179 1.794946 0.551089 2.776448 0.1242296E+00 0.5243810E+00 0.8514717E+00 0.4064506E+01 0.1603658E-01 0.1762031E+00 -0.2213109E+00 -0.4510783E-01
180 2.016878 0.805852 -2.981158 0.1462137E+00 0.5819282E+00 0.1150838E+01 0.4805336E+01 0.2920323E-01 0.2135031E+00 -0.2815241E+00 -0.6802100E-01
181 -3.220043 3.158274 -0.039396 0.2383269E+00 0.8472119E+00 0.2989227E+01 0.7451486E+01 0.1158068E-02 0.4042432E+00 -0.5966834E+00 -0.1924402E+00
182 0.797158 -1.991265 2.969937 0.1236529E+00 0.4891686E+00 0.7800460E+00 0.4323430E+01 0.3185533E-01 0.1696484E+00 -0.2170046E+00 -0.4735621E-01
183 3.178882 0.005094 3.207515 0.2486293E+00 0.8960483E+00 0.3306951E+01 0.7560239E+01 0.2729784E-02 0.4316055E+00 -0.6391989E+00 -0.2075934E+00
184 3.294479 -0.023501 -3.201954 0.2490463E+00 0.8895038E+00 0.3292602E+01 0.7637166E+01 0.2156902E-02 0.4313043E+00 -0.6402327E+00 -0.2089284E+00
185 2.765843 0.555654 1.827215 0.1310615E+00 0.5530528E+00 0.9609707E+00 0.4213459E+01 0.1340826E-01 0.1892698E+00 -0.2402765E+00 -0.5100664E-01
186 1.187509 -1.802256 -2.588016 0.3041772E+00 -0.1509765E+01 0.5100603E+01 -0.6279353E+01 0.3066829E-02 0.1433870E+00 -0.6642151E+00 -0.5208282E+00
187 -0.761859 -3.342426 -1.277766 0.3114662E+00 -0.1599714E+01 0.5418911E+01 -0.6164847E+01 0.4019246E-02 0.1442973E+00 -0.6885232E+00 -0.5442258E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 89 1 13 2.487430 2.488430 29
2 83 1 24 1.991142 1.991674 23
3 173 1 26 1.888970 1.889625 27
4 182 1 33 1.975701 1.976555 23
5 140 1 39 1.914472 1.915240 23
6 174 1 41 1.719954 1.719967 23
7 121 2 13 1.563399 1.563448 21
8 164 2 14 1.538159 1.538274 21
9 138 2 15 1.569466 1.569509 21
10 119 2 16 1.571542 1.571571 21
11 74 3 15 2.398778 2.400100 27
12 156 3 23 1.966918 1.967281 27
13 136 3 25 1.904715 1.905206 25
14 78 3 34 1.959220 1.959851 23
15 123 3 40 1.918642 1.919250 25
16 68 3 43 1.729511 1.729513 20
17 73 4 16 2.410543 2.411887 27
18 77 4 22 1.893187 1.893600 26
19 122 4 27 1.923271 1.923631 23
20 135 4 35 1.952765 1.953385 24
21 65 4 38 1.965740 1.966366 23
22 70 4 44 1.730841 1.730843 20
23 88 5 13 2.455607 2.456635 31
24 93 5 18 1.941770 1.942136 25
25 80 5 28 1.802216 1.802341 22
26 176 5 29 2.072783 2.073365 27
27 81 5 39 1.979709 1.980316 23
28 128 5 45 1.737513 1.737531 21
29 99 6 15 2.497996 2.499038 29
30 161 6 20 1.899341 1.899722 23
31 171 6 27 1.935501 1.935884 23
32 147 6 31 1.917360 1.917926 23
33 159 6 40 1.965901 1.966530 23
34 100 6 46 1.728571 1.728573 22
35 64 7 16 2.484458 2.485435 29
36 149 7 19 1.934908 1.935519 23
37 59 7 25 1.975433 1.975997 26
38 150 7 32 1.923077 1.923815 23
39 60 7 38 1.932726 1.933508 26
40 181 7 47 1.719605 1.719620 21
41 111 8 14 2.443701 2.444937 27
42 163 8 17 1.929682 1.930351 23
43 169 8 26 1.998266 1.998906 23
44 162 8 30 1.889565 1.890302 23
45 151 8 37 1.970338 1.971802 23
46 165 8 48 1.720496 1.720510 21
47 104 9 14 2.380174 2.381517 30
48 108 9 19 1.939738 1.940188 25
49 166 9 23 1.893389 1.893777 27
50 130 9 30 2.009054 2.009687 24
51 116 9 36 1.920154 1.921473 24
52 101 9 49 1.730865 1.730868 21
53 167 10 16 2.460627 2.461674 29
54 131 10 17 1.934678 1.935157 24
55 158 10 24 1.887723 1.888182 23
56 106 10 32 1.971746 1.972390 26
57 168 10 35 1.933699 1.934331 27
58 103 10 50 1.730043 1.730047 22
59 91 11 13 2.499413 2.500544 29
60 185 11 20 1.964307 1.964700 23
61 179 11 22 1.986428 1.986833 23
62 177 11 29 1.865702 1.866177 23
63 142 11 33 1.913235 1.913784 23
64 183 11 51 1.730473 1.730477 21
65 157 12 15 2.545759 2.546626 29
66 146 12 18 1.928411 1.928871 23
67 144 12 21 1.904789 1.905967 23
68 148 12 31 1.965528 1.966124 23
69 180 12 34 1.932134 1.932734 23
70 184 12 42 1.730065 1.730068 21
71 84 14 21 3.286473 3.318412 35
72 175 14 28 3.136890 3.138828 33
73 105 21 36 3.203427 3.206590 35
74 186 21 54 1.009519 1.009613 18
75 134 28 53 1.747232 1.748492 23
76 85 28 54 1.662411 1.666412 25
77 172 36 52 1.000936 1.001060 17
78 152 37 52 1.806006 1.814221 27
79 187 37 53 1.005150 1.005305 20

Timing

Factor
Cpu 58362.59
System 454.88
Elapsed 59832.12


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