GENERAL INFO

Title: /PTaW P01Ta01W10O39-0H-iso-3265920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116090
Program: ADF 2019
Author: Buils, Jordi
Formula: O39PTaW10
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: -8
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 0.57
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -379.2015 eV
Kinetic Energy 405.5328 eV
Coulomb (Steric+OrbInt) Energy 0.6232 eV
XC Energy -413.7039 eV
Solvation -76.3194 eV
Total Bonding Energy -463.0686 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062749
Orthogonalized Fragments: 0.00048707098209
SCF: 0.00034964816616

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
2.02874121 2.54569847 5.78031208 6.63388117

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.03436953 -1.59684044 -0.97821881 27.34834869 -1.11760375 -10.31397916

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.628864 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.515 41.755 229.099 320.369
Internal Energy (kcal.mol-1): 0.889 0.889 120.059 121.836
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.094 218.055
G (kJ.mol-1 // kcal.mol-1) -44566.7 // -10651.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.104256 0.008050 3.538722
W -0.100049 3.600839 0.003172
W 2.523868 -1.851435 1.829095
W 2.594475 1.747173 -1.904846
W -2.567901 1.833962 -1.753490
W -2.516837 -2.033513 1.708211
W -2.529921 -2.049148 -1.728250
W -2.576323 1.851801 1.713621
W 2.593015 1.750510 1.867319
W 2.551407 -1.870222 -1.873484
P -0.076118 -0.084315 -0.007918
Ta 0.108327 -0.014559 -3.578490
O 0.847650 -0.082348 1.267419
O -1.029275 -1.307637 0.000987
O 0.855966 -0.096732 -1.266389
O -0.905247 1.260500 -0.010002
O -3.027581 0.085342 1.627991
O 3.049893 -1.585960 0.002112
O -3.073614 0.093686 -1.600711
O 3.056021 1.754039 0.012280
O 1.500003 -3.229404 -1.524573
O 1.154700 2.964037 1.328213
O -1.228866 -1.330421 -2.934095
O -1.145394 1.352864 2.957286
O -1.209011 1.401068 -2.990194
O -1.159766 -1.292678 2.931322
O 1.168362 2.973496 -1.288904
O 1.410008 -3.168312 1.521062
O 3.399919 0.102450 2.119332
O -3.447329 -2.124409 0.016642
O 3.434170 0.116781 -2.078632
O -3.393619 2.245851 0.017251
O 1.479554 1.384781 3.439157
O 1.616185 -1.326038 -3.473486
O -1.461081 3.477380 1.361468
O -1.864993 -3.675588 -1.645722
O -1.810851 -3.643840 1.668586
O -1.480184 3.490931 -1.314776
O 1.537664 -1.284079 3.463334
O 1.524213 1.435855 -3.441857
O -0.193866 0.004926 5.262974
O 3.996188 -2.647693 -2.520153
O -0.179936 -0.028638 -5.345666
O 0.220804 5.323212 0.013621
O 3.921240 -2.669489 2.526389
O 3.783343 2.877201 -2.520771
O -3.796089 2.551435 -2.785683
O -3.872583 -2.277231 2.810298
O -3.927338 -2.293654 -2.778545
O -3.758553 2.536754 2.815658
O 3.760293 2.867216 2.543118

Total CPs

Type CP Number
3,-3 51
3,+1 35
3,+3 11
3,-1 74

CP type: (3,-3) Atom

CP # x y z rho
1 0.104256 0.008050 3.538722 0.4361414E+07
2 -0.100049 3.600839 0.003172 0.4361415E+07
3 2.523868 -1.851435 1.829095 0.4361415E+07
4 2.594475 1.747173 -1.904846 0.4361415E+07
5 -2.567901 1.833962 -1.753490 0.4361415E+07
6 -2.516837 -2.033513 1.708211 0.4361415E+07
7 -2.529921 -2.049148 -1.728250 0.4361415E+07
8 -2.576323 1.851801 1.713621 0.4361415E+07
9 2.593015 1.750510 1.867319 0.4361415E+07
10 2.551407 -1.870222 -1.873484 0.4361415E+07
11 -0.076118 -0.084315 -0.007918 0.2439576E+04
12 0.108327 -0.014559 -3.578490 0.3882646E+07
13 0.847650 -0.082348 1.267419 0.3187870E+03
14 -1.029275 -1.307637 0.000987 0.3187787E+03
15 0.855966 -0.096732 -1.266389 0.3187866E+03
16 -0.905247 1.260500 -0.010002 0.3187802E+03
17 -3.027581 0.085342 1.627991 0.3189976E+03
18 3.049893 -1.585960 0.002112 0.3188110E+03
19 -3.073614 0.093686 -1.600711 0.3190120E+03
20 3.056021 1.754039 0.012280 0.3188479E+03
21 1.500003 -3.229404 -1.524573 0.3192913E+03
22 1.154700 2.964037 1.328213 0.3188667E+03
23 -1.228866 -1.330421 -2.934095 0.3188055E+03
24 -1.145394 1.352864 2.957286 0.3188597E+03
25 -1.209011 1.401068 -2.990194 0.3188557E+03
26 -1.159766 -1.292678 2.931322 0.3188320E+03
27 1.168362 2.973496 -1.288904 0.3188656E+03
28 1.410008 -3.168312 1.521062 0.3193104E+03
29 3.399919 0.102450 2.119332 0.3190015E+03
30 -3.447329 -2.124409 0.016642 0.3188760E+03
31 3.434170 0.116781 -2.078632 0.3190104E+03
32 -3.393619 2.245851 0.017251 0.3189148E+03
33 1.479554 1.384781 3.439157 0.3189122E+03
34 1.616185 -1.326038 -3.473486 0.3188683E+03
35 -1.461081 3.477380 1.361468 0.3189280E+03
36 -1.864993 -3.675588 -1.645722 0.3192364E+03
37 -1.810851 -3.643840 1.668586 0.3192459E+03
38 -1.480184 3.490931 -1.314776 0.3189333E+03
39 1.537664 -1.284079 3.463334 0.3189072E+03
40 1.524213 1.435855 -3.441857 0.3188992E+03
41 -0.193866 0.004926 5.262974 0.3192594E+03
42 3.996188 -2.647693 -2.520153 0.3191967E+03
43 -0.179936 -0.028638 -5.345666 0.3191220E+03
44 0.220804 5.323212 0.013621 0.3192410E+03
45 3.921240 -2.669489 2.526389 0.3192019E+03
46 3.783343 2.877201 -2.520771 0.3192395E+03
47 -3.796089 2.551435 -2.785683 0.3192210E+03
48 -3.872583 -2.277231 2.810298 0.3192020E+03
49 -3.927338 -2.293654 -2.778545 0.3191934E+03
50 -3.758553 2.536754 2.815658 0.3192312E+03
51 3.760293 2.867216 2.543118 0.3192453E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.729176 0.003231 0.749880 0.9206281E-02 0.3886439E-01 0.1237006E-02 0.7170261E+00 -0.1475719E+01 0.7638515E-02 -0.5560932E-02 0.2077583E-02
53 -0.180379 -2.617338 -1.912881 0.2411827E-02 0.9353150E-02 0.7625540E-04 0.3195697E+00 -0.1527872E+01 0.1683399E-02 -0.1028511E-02 0.6548882E-03
54 -0.205143 -2.564857 1.939887 0.2951451E-02 0.1162221E-01 0.1169008E-03 0.3600671E+00 -0.1524866E+01 0.2111401E-02 -0.1317249E-02 0.7941521E-03
55 -3.020195 -0.317641 0.010366 0.5305248E-02 0.2156810E-01 0.4015293E-03 0.5155975E+00 -0.1511429E+01 0.4058036E-02 -0.2724046E-02 0.1333989E-02
58 -1.750183 -0.008313 -0.749613 0.8990047E-02 0.3768596E-01 0.1165549E-02 0.7107281E+00 -0.1477894E+01 0.7397014E-02 -0.5372537E-02 0.2024477E-02
59 -0.559035 0.782055 -1.615154 0.8019536E-02 0.3217345E-01 0.8003876E-03 0.6881730E+00 -0.1410430E+01 0.6284780E-02 -0.4526196E-02 0.1758584E-02
60 -1.797023 0.022931 -2.481478 0.1115016E-01 0.5218876E-01 0.1874435E-02 0.7348036E+00 -0.1295743E+01 0.1029598E-01 -0.7544771E-02 0.2751210E-02
61 -0.612381 -0.851081 1.531697 0.9420182E-02 0.4051710E-01 0.1311047E-02 0.7146176E+00 -0.1446847E+01 0.7959276E-02 -0.5789277E-02 0.2169999E-02
63 -1.764023 0.018662 2.468076 0.1179182E-01 0.5771674E-01 0.2263175E-02 0.7293670E+00 -0.1281790E+01 0.1137349E-01 -0.8317785E-02 0.3055700E-02
64 -2.200726 -1.724292 -0.117254 0.2821691E-01 0.1171721E+00 0.1940137E-01 0.1538053E+01 -0.5767781E+01 0.2703772E-01 -0.2478241E-01 0.2255303E-02
68 -0.615983 -0.850974 -1.553798 0.9074652E-02 0.3807839E-01 0.1173079E-02 0.7144709E+00 -0.1461585E+01 0.7479978E-02 -0.5440358E-02 0.2039620E-02
73 -0.246619 -2.555704 1.179491 0.2759577E-02 0.1087453E-01 0.8629781E-04 0.3440384E+00 -0.1294171E+01 0.1968307E-02 -0.1217982E-02 0.7503249E-03
76 1.168532 -0.686335 -2.365907 0.2442533E-01 0.9633388E-01 0.1379550E-01 0.1470850E+01 -0.1630508E+02 0.2195951E-01 -0.1983555E-01 0.2123962E-02
77 2.065264 0.034242 -2.859431 0.1173456E-01 0.5211798E-01 0.1724082E-02 0.8011929E+00 -0.1222422E+01 0.1042619E-01 -0.7822878E-02 0.2603308E-02
79 1.668986 -0.787117 0.002794 0.8480227E-02 0.3644030E-01 0.1025247E-02 0.6668739E+00 -0.1409432E+01 0.7085928E-02 -0.5061782E-02 0.2024146E-02
80 3.007078 0.080397 -0.045002 0.4779884E-02 0.1933039E-01 0.4661719E-03 0.4835055E+00 -0.6815376E+01 0.3611163E-02 -0.2389728E-02 0.1221435E-02
81 2.110047 -0.188623 1.670358 0.2117385E-01 0.8117528E-01 0.8712904E-02 0.1375696E+01 -0.3561431E+01 0.1818224E-01 -0.1607065E-01 0.2111585E-02
83 1.345934 -0.819003 2.196881 0.2568502E-01 0.9962192E-01 0.1310220E-01 0.1546648E+01 -0.3308458E+01 0.2302365E-01 -0.2114183E-01 0.1881826E-02
86 1.223815 0.682971 -2.283430 0.2125446E-01 0.7875494E-01 0.8788702E-02 0.1426984E+01 -0.5743094E+01 0.1780841E-01 -0.1592808E-01 0.1880328E-02
88 1.693735 0.768041 -0.006355 0.6543841E-02 0.2621159E-01 0.5346583E-03 0.6018770E+00 -0.1416659E+01 0.5025937E-02 -0.3498978E-02 0.1526959E-02
90 1.337823 0.755637 2.173789 0.2231713E-01 0.8287869E-01 0.8658895E-02 0.1470847E+01 -0.2840970E+01 0.1889236E-01 -0.1706505E-01 0.1827312E-02
91 2.046853 0.031492 2.853053 0.1237304E-01 0.5819402E-01 0.2123930E-02 0.7837822E+00 -0.1211788E+01 0.1159948E-01 -0.8650455E-02 0.2949025E-02
94 0.539718 1.528463 0.849372 0.7637165E-02 0.3152115E-01 0.7671886E-03 0.6474876E+00 -0.1409780E+01 0.6103923E-02 -0.4327558E-02 0.1776364E-02
105 2.129511 -0.228837 -1.666327 0.2024045E-01 0.7677040E-01 0.7501381E-02 0.1349335E+01 -0.3041239E+01 0.1711127E-01 -0.1502995E-01 0.2081326E-02
111 -0.562870 0.798866 1.562062 0.8571994E-02 0.3566141E-01 0.9775776E-03 0.6937736E+00 -0.1404429E+01 0.6974441E-02 -0.5033529E-02 0.1940911E-02
113 -1.266097 2.283105 -0.718432 0.2422817E-01 0.9532071E-01 0.1254181E-01 0.1466538E+01 -0.4553273E+01 0.2171143E-01 -0.1959268E-01 0.2118748E-02
115 -1.215618 2.309050 0.691211 0.2400307E-01 0.9403850E-01 0.1225393E-01 0.1463588E+01 -0.4691775E+01 0.2140782E-01 -0.1930601E-01 0.2101808E-02
116 0.080581 2.064683 2.154963 0.5632416E-02 0.2311073E-01 0.6837575E-03 0.5316479E+00 -0.1320024E+02 0.4363737E-02 -0.2949792E-02 0.1413945E-02
117 -0.111974 2.200203 2.021454 0.5617096E-02 0.2321616E-01 0.6479920E-03 0.5268364E+00 -0.4132027E+01 0.4378990E-02 -0.2953940E-02 0.1425050E-02
122 -2.015189 2.911518 0.014319 0.1278944E-01 0.6036435E-01 0.2241097E-02 0.7984576E+00 -0.1192578E+01 0.1206899E-01 -0.9046893E-02 0.3022097E-02
124 1.776350 2.537531 0.015763 0.1263109E-01 0.6337988E-01 0.2674123E-02 0.7448406E+00 -0.1250136E+01 0.1253031E-01 -0.9215649E-02 0.3314660E-02
125 0.074226 2.076960 -2.161261 0.5021353E-02 0.2017019E-01 0.4919350E-03 0.5030423E+00 -0.4425499E+01 0.3784467E-02 -0.2526387E-02 0.1258080E-02
134 -2.131066 1.708166 -0.072673 0.2385007E-01 0.9198254E-01 0.1163121E-01 0.1480439E+01 -0.4324800E+01 0.2100436E-01 -0.1901309E-01 0.1991271E-02
141 0.561708 1.521138 -0.851134 0.7565799E-02 0.3111815E-01 0.7570822E-03 0.6456900E+00 -0.1423044E+01 0.6023553E-02 -0.4267569E-02 0.1755984E-02
154 1.740655 -2.881973 -0.002663 0.7000790E-02 0.3123234E-01 0.1020316E-02 0.5652671E+00 -0.2016975E+01 0.5941000E-02 -0.4073913E-02 0.1867086E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.384105 -0.026197 0.001678 0.4774036E-02 0.1993051E-01 0.1914608E-03 0.4679910E+00 -0.6407054E+00 0.3710390E-02 -0.2438151E-02 0.1272239E-02
62 -1.152892 0.005015 1.568421 0.5073772E-02 0.2113226E-01 0.1607038E-03 0.4885235E+00 -0.2662000E+00 0.3952193E-02 -0.2621322E-02 0.1330871E-02
65 -1.161356 0.006756 -1.595355 0.4906693E-02 0.1969865E-01 0.1407327E-03 0.4956307E+00 -0.3162853E+00 0.3689910E-02 -0.2455159E-02 0.1234752E-02
74 -0.191792 -2.288412 1.478643 0.2664309E-02 0.1062107E-01 0.6776335E-04 0.3322150E+00 -0.5886010E+00 0.1917199E-02 -0.1179129E-02 0.7380694E-03
93 1.125470 1.495209 -0.001899 0.4206501E-02 0.1716063E-01 0.1085429E-03 0.4401644E+00 -0.6794265E-01 0.3174834E-02 -0.2059510E-02 0.1115323E-02
103 2.320188 0.076620 -0.006600 0.3850412E-02 0.1600582E-01 0.1115220E-03 0.4072370E+00 -0.3130048E+00 0.2939227E-02 -0.1876999E-02 0.1062228E-02
118 0.036971 1.615269 -1.674275 0.4117544E-02 0.1682314E-01 0.1233371E-03 0.4332812E+00 -0.2806074E+00 0.3107571E-02 -0.2009358E-02 0.1098214E-02
140 0.023462 1.609082 1.616701 0.4436808E-02 0.1847866E-01 0.1451092E-03 0.4467457E+00 -0.3207628E+00 0.3423746E-02 -0.2227827E-02 0.1195919E-02
142 1.847769 0.012845 -2.552966 0.1115358E-01 0.4794925E-01 0.8702735E-03 0.8001816E+00 -0.4531089E+00 0.9590212E-02 -0.7193113E-02 0.2397099E-02
158 1.838328 0.013486 2.533795 0.1172197E-01 0.5330908E-01 0.1079694E-02 0.7818912E+00 -0.4697606E+00 0.1062159E-01 -0.7915915E-02 0.2705677E-02
171 -1.812674 2.591242 0.005745 0.1213877E-01 0.5505978E-01 0.1130845E-02 0.8024225E+00 -0.5271452E+00 0.1101751E-01 -0.8270083E-02 0.2747432E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.771157 -0.916988 1.662124 0.7710416E-01 0.3238611E+00 0.2946405E+00 0.2972013E+01 0.2735335E-02 0.9408183E-01 -0.1071984E+00 -0.1311655E-01
66 -1.747194 -1.637774 -0.848811 0.4488547E-01 0.1764405E+00 0.7851994E-01 0.2214069E+01 0.3076789E-01 0.4568389E-01 -0.4725766E-01 -0.1573768E-02
67 -1.833734 -1.656124 -2.360127 0.1501525E+00 0.6152408E+00 0.1254954E+01 0.4751045E+01 0.1785621E-01 0.2243333E+00 -0.2948565E+00 -0.7052313E-01
69 -1.737881 -1.628666 0.840826 0.4804548E-01 0.1905778E+00 0.9305356E-01 0.2295947E+01 0.2022847E-01 0.4999448E-01 -0.5234451E-01 -0.2350036E-02
70 -0.195019 -3.375183 1.593126 0.4497051E-02 0.1704784E-01 0.5397739E-03 0.4952489E+00 0.1286596E+00 0.3193095E-02 -0.2124230E-02 0.1068865E-02
71 -0.176368 -3.415557 -1.583084 0.3479979E-02 0.1273390E-01 0.2966677E-03 0.4324600E+00 0.1481998E+00 0.2351772E-02 -0.1520067E-02 0.8317043E-03
72 0.072680 4.530992 0.008832 0.2346371E+00 0.8545741E+00 0.2946177E+01 0.7197658E+01 0.1042548E-02 0.3987179E+00 -0.5837922E+00 -0.1850743E+00
75 0.906572 -0.706927 -3.506959 0.1208588E+00 0.5037581E+00 0.8089724E+00 0.4041306E+01 0.3206153E-01 0.1687864E+00 -0.2116332E+00 -0.4284684E-01
78 1.671537 -0.968919 -1.542759 0.3436497E-01 0.1298897E+00 0.3909410E-01 0.1927074E+01 0.7377025E-01 0.3207774E-01 -0.3168306E-01 0.3946785E-03
82 1.654321 -0.951796 1.519612 0.3669069E-01 0.1393706E+00 0.4613182E-01 0.2003097E+01 0.4127487E-01 0.3486063E-01 -0.3487861E-01 -0.1798445E-04
84 0.867655 -0.675667 3.477985 0.1466923E+00 0.5869706E+00 0.1153623E+01 0.4790073E+01 0.5904373E-01 0.2149798E+00 -0.2832169E+00 -0.6823711E-01
85 -0.045757 -0.022296 -4.528259 0.2123146E+00 0.7993240E+00 0.2437140E+01 0.6514133E+01 0.1924832E-02 0.3501749E+00 -0.5005189E+00 -0.1503440E+00
87 1.694754 0.805632 -1.566068 0.2869151E-01 0.1066589E+00 0.2400429E-01 0.1737289E+01 0.4998049E-01 0.2549720E-01 -0.2432968E-01 0.1167520E-02
89 1.690880 0.814141 1.547910 0.2950499E-01 0.1101847E+00 0.2583127E-01 0.1761912E+01 0.5251511E-01 0.2645311E-01 -0.2536004E-01 0.1093069E-02
92 2.012637 1.571855 -2.713910 0.1598193E+00 0.6261066E+00 0.1368440E+01 0.5180202E+01 0.2486974E-01 0.2394910E+00 -0.3224554E+00 -0.8296440E-01
95 1.990335 1.545795 2.689119 0.1362878E+00 0.5389510E+00 0.9765927E+00 0.4614865E+01 0.2503957E-01 0.1934579E+00 -0.2521781E+00 -0.5872018E-01
96 2.046101 -1.566803 -2.714330 0.1476562E+00 0.5656889E+00 0.1135136E+01 0.5024832E+01 0.1671440E-01 0.2127186E+00 -0.2840151E+00 -0.7129641E-01
97 2.788392 -1.710930 0.852383 0.1477390E+00 0.6043120E+00 0.1207860E+01 0.4708082E+01 0.9919412E-02 0.2192666E+00 -0.2874552E+00 -0.6818859E-01
98 2.969070 -0.817429 1.974823 0.8313123E-01 0.3370059E+00 0.3322354E+00 0.3237795E+01 0.1640052E-02 0.1016325E+00 -0.1190135E+00 -0.1738101E-01
99 1.532441 -3.118424 -0.001512 0.7221622E-02 0.2946358E-01 0.1455103E-02 0.6310333E+00 0.6641264E+00 0.5685284E-02 -0.4004673E-02 0.1680611E-02
100 2.999507 -0.820076 -1.973546 0.7842825E-01 0.3166379E+00 0.2905668E+00 0.3127312E+01 0.2768653E-02 0.9403237E-01 -0.1089053E+00 -0.1487290E-01
101 3.030756 0.866005 -1.991070 0.1850033E+00 0.7230616E+00 0.1874194E+01 0.5724492E+01 0.4409297E-01 0.2929753E+00 -0.4051851E+00 -0.1122099E+00
102 3.010170 0.860365 1.996579 0.1803800E+00 0.7081796E+00 0.1779781E+01 0.5603381E+01 0.4436752E-01 0.2833716E+00 -0.3896984E+00 -0.1063267E+00
104 -2.134179 -2.901655 1.686440 0.2299949E+00 0.8866349E+00 0.2942257E+01 0.6710147E+01 0.1023553E-01 0.3956663E+00 -0.5696738E+00 -0.1740075E+00
106 -2.801586 -0.921799 -1.656449 0.7103328E-01 0.2945320E+00 0.2412141E+00 0.2850475E+01 0.4343900E-02 0.8407015E-01 -0.9450732E-01 -0.1043717E-01
107 -1.794523 -1.628258 2.345085 0.1287476E+00 0.5367954E+00 0.9162118E+00 0.4214081E+01 0.1413642E-01 0.1837200E+00 -0.2332412E+00 -0.4952119E-01
108 -1.836897 1.595373 -2.404073 0.1614690E+00 0.6597760E+00 0.1459968E+01 0.5000715E+01 0.1150761E-01 0.2474357E+00 -0.3299273E+00 -0.8249166E-01
109 -1.706080 1.518091 -0.864884 0.3907493E-01 0.1505355E+00 0.5378780E-01 0.2059703E+01 0.2210061E-01 0.3800835E-01 -0.3838282E-01 -0.3744746E-03
110 -1.708672 1.526758 0.836286 0.3943286E-01 0.1525558E+00 0.5510563E-01 0.2063550E+01 0.1708402E-01 0.3854290E-01 -0.3894686E-01 -0.4039519E-03
112 -1.811367 1.578025 2.362941 0.1333959E+00 0.5528957E+00 0.9793310E+00 0.4340510E+01 0.9180991E-02 0.1921430E+00 -0.2460621E+00 -0.5391908E-01
114 -2.825709 0.895547 -1.668256 0.1936083E+00 0.7828436E+00 0.2124409E+01 0.5703546E+01 0.2150155E-01 0.3165149E+00 -0.4373190E+00 -0.1208040E+00
119 0.040210 2.092516 2.126415 0.5632852E-02 0.2298934E-01 0.7031884E-03 0.5345241E+00 0.1464822E+02 0.4343571E-02 -0.2939808E-02 0.1403763E-02
120 -0.836243 3.523242 -0.695185 0.1548272E+00 0.6124316E+00 0.1286787E+01 0.5023050E+01 0.4497091E-01 0.2302500E+00 -0.3073922E+00 -0.7714213E-01
121 -0.824652 3.515928 0.722503 0.1489966E+00 0.5885707E+00 0.1183426E+01 0.4902775E+01 0.3667702E-01 0.2183297E+00 -0.2895167E+00 -0.7118701E-01
123 0.464968 -0.053401 -2.368020 0.4219075E-01 0.1773755E+00 0.7697146E-01 0.1986468E+01 0.1226657E-01 0.4424387E-01 -0.4414386E-01 0.1000105E-03
126 0.577027 3.252013 -0.676225 0.1491344E+00 0.6241529E+00 0.1254944E+01 0.4630398E+01 0.1698926E-01 0.2244453E+00 -0.2928524E+00 -0.6840710E-01
127 0.568440 3.247370 0.699828 0.1431571E+00 0.5966005E+00 0.1144501E+01 0.4524991E+01 0.1310406E-01 0.2119173E+00 -0.2746844E+00 -0.6276713E-01
128 1.834327 2.386718 -1.565706 0.1270852E+00 0.5343787E+00 0.8884458E+00 0.4142436E+01 0.1324677E-01 0.1812977E+00 -0.2290007E+00 -0.4770300E-01
129 1.824383 2.384290 1.568948 0.1343461E+00 0.5650880E+00 0.1002305E+01 0.4297398E+01 0.1020693E-01 0.1953650E+00 -0.2494580E+00 -0.5409300E-01
130 3.237066 2.357326 -2.238206 0.2348179E+00 0.8425849E+00 0.2916991E+01 0.7309453E+01 0.4507597E-02 0.3970489E+00 -0.5834516E+00 -0.1864027E+00
131 0.857536 0.748305 -3.491066 0.1118604E+00 0.4657528E+00 0.6851326E+00 0.3842245E+01 0.7178148E-02 0.1521895E+00 -0.1879407E+00 -0.3575127E-01
132 3.223963 2.353500 2.232883 0.2354029E+00 0.8451617E+00 0.2933812E+01 0.7317451E+01 0.5555557E-02 0.3985448E+00 -0.5857992E+00 -0.1872544E+00
133 -2.803249 0.899810 1.665145 0.1899898E+00 0.7755457E+00 0.2058059E+01 0.5579000E+01 0.2345811E-01 0.3095397E+00 -0.4251930E+00 -0.1156533E+00
135 -0.602122 -0.706406 -3.226200 0.1230533E+00 0.5381349E+00 0.8866664E+00 0.3898319E+01 0.6929371E-02 0.1770984E+00 -0.2196630E+00 -0.4256465E-01
136 -0.570303 -0.676527 3.200230 0.1495818E+00 0.6341276E+00 0.1275145E+01 0.4580376E+01 0.2043897E-01 0.2267106E+00 -0.2948892E+00 -0.6817866E-01
137 -0.055874 0.006254 4.469716 0.2358491E+00 0.8710077E+00 0.3010282E+01 0.7122757E+01 0.1289244E-02 0.4036670E+00 -0.5895820E+00 -0.1859150E+00
138 -0.410386 0.458890 -0.008346 0.1932738E+00 0.6218874E+00 0.1889665E+01 0.7159066E+01 0.4054397E-02 0.2891534E+00 -0.4228350E+00 -0.1336816E+00
139 -0.562900 0.714801 3.213417 0.1456912E+00 0.6077832E+00 0.1185733E+01 0.4573549E+01 0.1404026E-01 0.2171191E+00 -0.2822924E+00 -0.6517332E-01
143 -3.284672 -2.180445 -2.294444 0.2269327E+00 0.8331976E+00 0.2761980E+01 0.6982756E+01 0.1778784E-01 0.3812836E+00 -0.5542678E+00 -0.1729842E+00
144 -3.248990 -2.164205 2.302356 0.2274725E+00 0.8395388E+00 0.2787640E+01 0.6957512E+01 0.2074690E-01 0.3833023E+00 -0.5567200E+00 -0.1734176E+00
145 -2.987276 2.046637 -0.808172 0.1245564E+00 0.4953547E+00 0.8051284E+00 0.4321558E+01 0.2477850E-01 0.1717551E+00 -0.2196715E+00 -0.4791643E-01
146 -2.994679 2.055749 0.802805 0.1499581E+00 0.5897139E+00 0.1198221E+01 0.4946010E+01 0.4168793E-01 0.2198161E+00 -0.2922037E+00 -0.7238763E-01
147 -3.231194 2.221437 -2.310271 0.2313949E+00 0.8448665E+00 0.2860218E+01 0.7113469E+01 0.5161819E-02 0.3912249E+00 -0.5712332E+00 -0.1800083E+00
148 -3.214730 2.221721 2.308237 0.2326054E+00 0.8499053E+00 0.2894951E+01 0.7133054E+01 0.6706873E-02 0.3942517E+00 -0.5760271E+00 -0.1817754E+00
149 -0.492125 2.383704 -0.003363 0.3875610E-01 0.1516493E+00 0.5367213E-01 0.2016846E+01 0.1408497E-01 0.3801878E-01 -0.3812522E-01 -0.1064475E-03
150 0.299544 -0.089650 -0.517888 0.1990372E+00 0.6754418E+00 0.2126713E+01 0.6922275E+01 0.4416498E-02 0.3073901E+00 -0.4459197E+00 -0.1385296E+00
151 0.461597 -0.037145 2.353406 0.4739671E-01 0.1877938E+00 0.8833269E-01 0.2277782E+01 0.1222919E-01 0.4912203E-01 -0.5129560E-01 -0.2173573E-02
152 0.294336 -0.083845 0.509230 0.1954165E+00 0.6397357E+00 0.1981164E+01 0.7088394E+01 0.4768274E-02 0.2955684E+00 -0.4312029E+00 -0.1356345E+00
153 0.836265 0.734998 3.465750 0.1405493E+00 0.5578343E+00 0.1045353E+01 0.4693416E+01 0.3921758E-01 0.2020619E+00 -0.2646652E+00 -0.6260332E-01
155 1.982715 -2.603596 -1.684928 0.2336250E+00 0.8957052E+00 0.3038465E+01 0.6817843E+01 0.1018380E-01 0.4037333E+00 -0.5835403E+00 -0.1798070E+00
156 1.920776 -2.561652 1.663725 0.2345550E+00 0.9016992E+00 0.3070612E+01 0.6817514E+01 0.1262603E-01 0.4064227E+00 -0.5874205E+00 -0.1809979E+00
157 1.994419 -1.535748 2.682946 0.1266595E+00 0.4906351E+00 0.8215145E+00 0.4486600E+01 0.2272213E-01 0.1734927E+00 -0.2243265E+00 -0.5083388E-01
159 2.822453 1.749537 -0.884386 0.1289035E+00 0.5424927E+00 0.9207036E+00 0.4178243E+01 0.1149519E-01 0.1848599E+00 -0.2340966E+00 -0.4923670E-01
160 3.331446 -2.290086 -2.223036 0.2278954E+00 0.8269715E+00 0.2761215E+01 0.7085143E+01 0.1520944E-01 0.3819624E+00 -0.5571819E+00 -0.1752195E+00
161 -2.170128 -2.926467 -1.682767 0.2298212E+00 0.8803690E+00 0.2926840E+01 0.6749402E+01 0.8112288E-02 0.3943100E+00 -0.5685277E+00 -0.1742177E+00
162 -0.590548 0.727954 -3.255792 0.1125175E+00 0.4858685E+00 0.7226105E+00 0.3719300E+01 0.1525598E-01 0.1562735E+00 -0.1910800E+00 -0.3480641E-01
163 -2.998406 -2.081033 -0.794883 0.1323710E+00 0.5154371E+00 0.9100180E+00 0.4596483E+01 0.3248319E-01 0.1846228E+00 -0.2403863E+00 -0.5576349E-01
164 -2.994563 -2.074358 0.800237 0.1467300E+00 0.5647515E+00 0.1129497E+01 0.4980662E+01 0.4234829E-01 0.2113268E+00 -0.2814657E+00 -0.7013889E-01
165 -1.983414 2.698305 -1.508611 0.1149668E+00 0.4578430E+00 0.6727169E+00 0.4091196E+01 0.1016684E-01 0.1543541E+00 -0.1942474E+00 -0.3989332E-01
166 2.822615 1.750740 0.875171 0.1503667E+00 0.6283510E+00 0.1277372E+01 0.4662981E+01 0.1733834E-01 0.2268080E+00 -0.2965283E+00 -0.6972027E-01
167 3.278212 -2.293147 2.205967 0.2281673E+00 0.8314912E+00 0.2777750E+01 0.7060648E+01 0.1670584E-01 0.3832013E+00 -0.5585298E+00 -0.1753285E+00
168 -0.466906 -0.577196 -0.003747 0.2051266E+00 0.7413815E+00 0.2381762E+01 0.6631443E+01 0.3842372E-01 0.3284148E+00 -0.4714842E+00 -0.1430694E+00
169 2.800591 -1.719495 -0.874615 0.1327544E+00 0.5455459E+00 0.9624716E+00 0.4363784E+01 0.9984633E-02 0.1901178E+00 -0.2438492E+00 -0.5373136E-01
170 -1.974378 2.700758 1.515683 0.1229925E+00 0.4926918E+00 0.7841683E+00 0.4254372E+01 0.1793874E-01 0.1694526E+00 -0.2157322E+00 -0.4627961E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 151 1 13 2.391573 2.392967 27
2 139 1 24 1.925673 1.926124 23
3 136 1 26 1.912741 1.913149 23
4 153 1 33 1.948525 1.949067 23
5 84 1 39 1.931305 1.931922 27
6 137 1 41 1.749837 1.749843 21
7 152 2 13 1.574749 1.574775 22
8 168 2 14 1.550840 1.550937 21
9 150 2 15 1.566105 1.566148 22
10 138 2 16 1.579869 1.579874 21
11 123 3 15 2.431364 2.432859 27
12 135 3 23 1.983639 1.983910 23
13 162 3 25 2.021254 2.021571 25
14 75 3 34 2.001160 2.001566 25
15 131 3 40 2.031528 2.031844 24
16 85 3 43 1.790588 1.790597 24
17 149 4 16 2.475016 2.476230 29
18 127 4 22 1.932781 1.933225 25
19 126 4 27 1.916217 1.916677 26
20 121 4 35 1.926815 1.927353 25
21 120 4 38 1.911502 1.912031 27
22 72 4 44 1.752035 1.752042 22
23 82 5 13 2.500971 2.502025 29
24 97 5 18 1.919647 1.920034 23
25 156 5 28 1.752065 1.752103 22
26 98 5 29 2.160872 2.161407 28
27 157 5 39 1.991288 1.991853 23
28 167 5 45 1.762974 1.763008 23
29 87 6 15 2.613432 2.614452 29
30 159 6 20 1.971914 1.972330 23
31 128 6 27 1.979154 1.979579 23
32 101 6 31 1.842137 1.842522 23
33 92 6 40 1.898626 1.899066 25
34 130 6 46 1.752066 1.752081 23
35 109 7 16 2.476495 2.477446 29
36 114 7 19 1.818694 1.819068 24
37 108 7 25 1.887702 1.887965 24
38 145 7 32 1.996744 1.997299 23
39 165 7 38 2.030060 2.030567 24
40 147 7 47 1.757452 1.757467 23
41 69 8 14 2.377887 2.379668 30
42 57 8 17 2.181019 2.181377 26
43 107 8 26 1.971415 1.971845 25
44 164 8 30 1.932740 1.933327 24
45 104 8 37 1.758732 1.758750 22
46 144 8 48 1.764098 1.764122 22
47 66 9 14 2.406665 2.408336 27
48 106 9 19 2.214408 2.214785 25
49 67 9 23 1.913994 1.914342 25
50 163 9 30 1.972803 1.973429 25
51 161 9 36 1.759047 1.759059 22
52 143 9 49 1.765128 1.765147 22
53 110 10 16 2.472450 2.473447 29
54 133 10 17 1.825196 1.825577 22
55 112 10 24 1.960408 1.960763 27
56 146 10 32 1.923777 1.924255 23
57 170 10 35 2.002569 2.003121 25
58 148 10 50 1.755367 1.755386 25
59 89 11 13 2.601067 2.602060 29
60 166 11 20 1.911950 1.912408 24
61 129 11 22 1.957558 1.957970 23
62 102 11 29 1.852217 1.852622 23
63 95 11 33 1.960670 1.961192 23
64 132 11 51 1.751078 1.751087 23
65 78 12 15 2.527519 2.528558 29
66 169 12 18 1.961416 1.961831 25
67 155 12 21 1.753444 1.753466 22
68 100 12 31 2.183927 2.184447 29
69 96 12 34 1.931524 1.931989 23
70 160 12 42 1.763529 1.763568 22
71 99 21 28 3.047577 3.059061 33
72 71 21 36 3.396609 3.398388 37
73 119 22 24 3.246566 3.251161 35
74 70 28 37 3.259114 3.260611 37

Timing

Factor
Cpu 51078.19
System 482.51
Elapsed 52683.48


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