GENERAL INFO

Title: /VMo V01Mo12O40-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116152
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo12O40V
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: -1
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 0.33
System 0.01
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.04
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.03
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -347.7364 eV
Kinetic Energy 411.6620 eV
Coulomb (Steric+OrbInt) Energy -187.0455 eV
XC Energy -319.2286 eV
Solvation -1.9547 eV
Total Bonding Energy -444.3032 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000096484
Orthogonalized Fragments: 0.00052637734331
SCF: 0.00018866537932

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
-0.99087573 -1.88617525 -1.14077280 2.41678596

Quadrupole moment

XX YY ZZ XY XZ YZ
17.02982515 -60.66635398 12.57850242 20.92528753 -11.26876016 -37.95511267

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.203870 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.444 40.752 238.806 328.002
Internal Energy (kcal.mol-1): 0.889 0.889 136.335 138.112
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 230.431 236.392
G (kJ.mol-1 // kcal.mol-1) -42697.6 // -10205

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.048180 -2.429097 2.650002
Mo 0.024189 -2.554555 -2.539766
Mo 0.195727 2.474548 -2.670905
Mo -0.211244 2.570632 2.619178
Mo 2.587774 -2.569061 0.242571
Mo 2.486473 2.615262 -0.084213
Mo -2.458814 2.578151 0.002408
Mo -2.477162 -2.608514 -0.124265
Mo -2.529359 -0.234441 -2.606182
Mo -2.695767 0.179425 2.479812
Mo 2.545107 -0.010719 2.565744
Mo 2.653465 0.098749 -2.490508
O 1.010322 -0.989258 0.971373
O -0.944620 -0.975650 -1.002763
O 0.984676 0.973144 -0.996096
O -1.017189 1.025013 0.932253
O -2.972539 -1.131049 1.167599
O 2.974214 -1.218419 -1.132203
O -2.977743 1.213607 -1.058048
O 3.009155 1.131625 1.118033
O 1.146450 -1.123592 -3.021869
O 1.165281 1.162400 3.025023
O -1.162565 1.166909 -2.930971
O -1.159975 -1.116292 3.053932
O -1.097509 3.059801 -1.107474
O -1.101358 -2.973269 1.149985
O 1.148158 2.982324 1.185705
O 1.169074 -3.021649 -1.144884
O 3.466251 -1.534689 1.480261
O -3.422627 -1.464210 -1.468285
O 3.428303 1.511667 -1.520111
O -3.435928 1.614995 1.554321
O 1.583514 -1.535458 3.387936
O 1.570179 1.492406 -3.481835
O -1.514811 1.499463 3.453425
O -1.540915 -1.529838 -3.471883
O -1.532368 -3.397841 -1.557927
O -1.523260 3.431952 1.533669
O 1.552746 -3.419164 1.459505
O 1.523966 3.407171 -1.554621
O -0.218025 -3.676206 3.790028
O 0.316351 -3.740644 -3.737042
O -0.181640 3.678291 -3.823300
O 0.136366 3.755101 3.798717
O 3.872403 -3.825179 -0.247273
O 3.688661 3.789238 0.227905
O -3.741547 3.901961 -0.269757
O -3.681597 -3.771549 0.218871
O -3.758663 0.197175 -3.714128
O -3.863239 -0.164558 3.680379
O 3.771453 0.274302 3.721828
O 3.842504 -0.266903 -3.660413
V 0.007460 0.008455 -0.000005
H -4.532610 3.746469 -0.833609
H 3.844669 -4.730284 0.140189

Total CPs

Type CP Number
3,-3 55
3,+1 39
3,+3 10
3,-1 83

CP type: (3,-3) Atom

CP # x y z rho
1 0.048180 -2.429097 2.650002 0.1240646E+06
2 0.024189 -2.554555 -2.539766 0.1240647E+06
3 0.195727 2.474548 -2.670905 0.1240647E+06
4 -0.211244 2.570632 2.619178 0.1240648E+06
5 2.587774 -2.569061 0.242571 0.1240649E+06
6 2.486473 2.615262 -0.084213 0.1240647E+06
7 -2.458814 2.578151 0.002408 0.1240648E+06
8 -2.477162 -2.608514 -0.124265 0.1240647E+06
9 -2.529359 -0.234441 -2.606182 0.1240647E+06
10 -2.695767 0.179425 2.479812 0.1240647E+06
11 2.545107 -0.010719 2.565744 0.1240647E+06
12 2.653465 0.098749 -2.490508 0.1240647E+06
13 1.010322 -0.989258 0.971373 0.3190933E+03
14 -0.944620 -0.975650 -1.002763 0.3191141E+03
15 0.984676 0.973144 -0.996096 0.3191162E+03
16 -1.017189 1.025013 0.932253 0.3190824E+03
17 -2.972539 -1.131049 1.167599 0.3190424E+03
18 2.974214 -1.218419 -1.132203 0.3190701E+03
19 -2.977743 1.213607 -1.058048 0.3192137E+03
20 3.009155 1.131625 1.118033 0.3190394E+03
21 1.146450 -1.123592 -3.021869 0.3190507E+03
22 1.165281 1.162400 3.025023 0.3190521E+03
23 -1.162565 1.166909 -2.930971 0.3190100E+03
24 -1.159975 -1.116292 3.053932 0.3191076E+03
25 -1.097509 3.059801 -1.107474 0.3191588E+03
26 -1.101358 -2.973269 1.149985 0.3190272E+03
27 1.148158 2.982324 1.185705 0.3190510E+03
28 1.169074 -3.021649 -1.144884 0.3190929E+03
29 3.466251 -1.534689 1.480261 0.3192132E+03
30 -3.422627 -1.464210 -1.468285 0.3191502E+03
31 3.428303 1.511667 -1.520111 0.3191749E+03
32 -3.435928 1.614995 1.554321 0.3191951E+03
33 1.583514 -1.535458 3.387936 0.3191391E+03
34 1.570179 1.492406 -3.481835 0.3191719E+03
35 -1.514811 1.499463 3.453425 0.3191561E+03
36 -1.540915 -1.529838 -3.471883 0.3192004E+03
37 -1.532368 -3.397841 -1.557927 0.3191605E+03
38 -1.523260 3.431952 1.533669 0.3191776E+03
39 1.552746 -3.419164 1.459505 0.3192713E+03
40 1.523966 3.407171 -1.554621 0.3191510E+03
41 -0.218025 -3.676206 3.790028 0.3195929E+03
42 0.316351 -3.740644 -3.737042 0.3195907E+03
43 -0.181640 3.678291 -3.823300 0.3196045E+03
44 0.136366 3.755101 3.798717 0.3196090E+03
45 3.872403 -3.825179 -0.247273 0.3188250E+03
46 3.688661 3.789238 0.227905 0.3195952E+03
47 -3.741547 3.901961 -0.269757 0.3188044E+03
48 -3.681597 -3.771549 0.218871 0.3195947E+03
49 -3.758663 0.197175 -3.714128 0.3195972E+03
50 -3.863239 -0.164558 3.680379 0.3195926E+03
51 3.771453 0.274302 3.721828 0.3195978E+03
52 3.842504 -0.266903 -3.660413 0.3196064E+03
53 0.007460 0.008455 -0.000005 0.1070768E+05
54 -4.532610 3.746469 -0.833609 0.4435190E+00
55 3.844669 -4.730284 0.140189 0.4427085E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.222599 -0.204301 -2.847665 0.5367103E-02 0.2211771E-01 0.4915328E-03 0.5125932E+00 -0.1935651E+01 0.4158676E-02 -0.2787925E-02 0.1370751E-02
57 -2.920223 -0.187989 -0.199651 0.5193970E-02 0.2183865E-01 0.4466906E-03 0.4915336E+00 -0.1678698E+01 0.4087042E-02 -0.2714423E-02 0.1372619E-02
59 -0.483529 0.494144 -1.663417 0.9149802E-02 0.3427697E-01 0.9261240E-03 0.8046931E+00 -0.1434804E+01 0.6862096E-02 -0.5154951E-02 0.1707146E-02
60 -1.712813 1.779821 -1.696467 0.1196083E-01 0.5905248E-01 0.2426827E-02 0.7299798E+00 -0.1307152E+01 0.1163821E-01 -0.8513300E-02 0.3124910E-02
62 0.494337 1.681203 0.489894 0.8563980E-02 0.3074305E-01 0.7520322E-03 0.8035118E+00 -0.1445285E+01 0.6153109E-02 -0.4620455E-02 0.1532654E-02
65 -1.034592 -1.433580 -2.215140 0.2600266E-01 0.9880542E-01 0.1210884E-01 0.1591703E+01 -0.2599011E+01 0.2302044E-01 -0.2133953E-01 0.1680913E-02
67 -1.035037 -2.168693 -1.437275 0.2787459E-01 0.1084044E+00 0.1562662E-01 0.1628972E+01 -0.3336354E+01 0.2542522E-01 -0.2374934E-01 0.1675877E-02
68 -0.472090 -1.658535 0.478900 0.8875896E-02 0.3217035E-01 0.8137651E-03 0.8150378E+00 -0.1432058E+01 0.6454228E-02 -0.4865867E-02 0.1588361E-02
69 -1.717650 -1.713183 1.764102 0.1159212E-01 0.5748182E-01 0.2214722E-02 0.7117935E+00 -0.1261730E+01 0.1128510E-01 -0.8199750E-02 0.3085352E-02
70 2.215611 -1.020988 1.455252 0.2646989E-01 0.1026085E+00 0.1195634E-01 0.1578884E+01 -0.2139491E+01 0.2385170E-01 -0.2205128E-01 0.1800420E-02
72 -0.526893 -0.458388 1.675236 0.7637555E-02 0.2639355E-01 0.5495304E-03 0.7733438E+00 -0.1435647E+01 0.5249396E-02 -0.3900404E-02 0.1348992E-02
73 0.518477 -0.479420 -1.695696 0.8848356E-02 0.3297593E-01 0.8464006E-03 0.7910192E+00 -0.1421015E+01 0.6582847E-02 -0.4921711E-02 0.1661136E-02
74 0.526494 -1.689785 -0.494003 0.8368627E-02 0.3101119E-01 0.7423828E-03 0.7665110E+00 -0.1412119E+01 0.6158966E-02 -0.4565134E-02 0.1593832E-02
79 0.477687 0.542725 1.661919 0.7788717E-02 0.2691037E-01 0.5710894E-03 0.7836762E+00 -0.1435333E+01 0.5363771E-02 -0.3999949E-02 0.1363822E-02
81 0.135709 -0.108256 2.921051 0.5379662E-02 0.2168642E-01 0.6001527E-03 0.5248280E+00 -0.1607195E+02 0.4088638E-02 -0.2755671E-02 0.1332966E-02
83 -0.200437 0.221247 2.959370 0.5217959E-02 0.2140312E-01 0.4685007E-03 0.5054022E+00 -0.1967429E+01 0.4017903E-02 -0.2685025E-02 0.1332877E-02
85 1.683535 -0.499018 -0.510865 0.8503671E-02 0.3166129E-01 0.7795517E-03 0.7710728E+00 -0.1420027E+01 0.6294096E-02 -0.4672870E-02 0.1621226E-02
86 -1.677498 0.458831 -0.564095 0.8559187E-02 0.3260483E-01 0.8449459E-03 0.7569236E+00 -0.1443570E+01 0.6462446E-02 -0.4773684E-02 0.1688763E-02
87 0.198770 0.206926 -2.864985 0.5411887E-02 0.2225884E-01 0.5273966E-03 0.5164464E+00 -0.2307408E+01 0.4188785E-02 -0.2812861E-02 0.1375924E-02
90 1.420073 1.090391 -2.204258 0.2642035E-01 0.1014882E+00 0.1374275E-01 0.1591335E+01 -0.3409116E+01 0.2364395E-01 -0.2191584E-01 0.1728111E-02
94 1.748488 1.732181 1.749683 0.1196535E-01 0.6006391E-01 0.2421011E-02 0.7181393E+00 -0.1266075E+01 0.1180791E-01 -0.8599847E-02 0.3208065E-02
95 1.195102 2.164978 -1.330397 0.2853053E-01 0.1146280E+00 0.1992652E-01 0.1601421E+01 -0.2092205E+02 0.2675331E-01 -0.2484963E-01 0.1903678E-02
96 -0.447393 1.712606 -0.540815 0.8602631E-02 0.3222604E-01 0.8095135E-03 0.7723102E+00 -0.1422536E+01 0.6408027E-02 -0.4759545E-02 0.1648482E-02
97 2.175976 1.425063 -1.067966 0.2755896E-01 0.1073157E+00 0.1503948E-01 0.1614562E+01 -0.3104120E+01 0.2510545E-01 -0.2338196E-01 0.1723483E-02
105 -1.666339 -0.498715 0.465297 0.8509286E-02 0.3064564E-01 0.7491321E-03 0.7975043E+00 -0.1448098E+01 0.6125940E-02 -0.4590472E-02 0.1535469E-02
110 -2.207095 1.228771 1.298139 0.2835076E-01 0.1126491E+00 0.1879423E-01 0.1612476E+01 -0.9444428E+01 0.2634335E-01 -0.2452442E-01 0.1818925E-02
117 -1.098773 2.189745 1.406757 0.2924203E-01 0.1168336E+00 0.1798434E-01 0.1637035E+01 -0.3279719E+01 0.2744147E-01 -0.2567453E-01 0.1766940E-02
118 0.246934 -2.912780 0.212870 0.5438470E-02 0.2278791E-01 0.5151159E-03 0.5085925E+00 -0.1859541E+01 0.4280891E-02 -0.2864805E-02 0.1416086E-02
119 1.680507 0.497280 0.474229 0.8845258E-02 0.3195908E-01 0.8020504E-03 0.8157112E+00 -0.1430607E+01 0.6412737E-02 -0.4835705E-02 0.1577032E-02
120 2.887346 0.159926 -0.205161 0.5270370E-02 0.2190768E-01 0.5086616E-03 0.5020558E+00 -0.2233945E+01 0.4109567E-02 -0.2742213E-02 0.1367353E-02
122 -0.185910 2.911764 0.245391 0.5603801E-02 0.2387543E-01 0.5934910E-03 0.5102698E+00 -0.2116548E+01 0.4486859E-02 -0.3004861E-02 0.1481998E-02
129 -2.146798 -1.388949 -1.087814 0.2771850E-01 0.1084062E+00 0.1566408E-01 0.1613771E+01 -0.3456723E+01 0.2535699E-01 -0.2361242E-01 0.1744570E-02
131 -1.423701 1.127014 2.157003 0.2576514E-01 0.9888656E-01 0.1317390E-01 0.1566258E+01 -0.3617959E+01 0.2293450E-01 -0.2114737E-01 0.1787134E-02
132 0.252013 2.931775 -0.213802 0.5523851E-02 0.2323759E-01 0.5430740E-03 0.5118687E+00 -0.1908700E+01 0.4368541E-02 -0.2927683E-02 0.1440858E-02
149 1.436892 -1.065783 2.160533 0.2854575E-01 0.1115942E+00 0.1710862E-01 0.1646420E+01 -0.3995144E+01 0.2625450E-01 -0.2461044E-01 0.1644063E-02
150 1.737076 -1.754533 -1.760132 0.1219801E-01 0.6067846E-01 0.2500164E-02 0.7340526E+00 -0.1278259E+01 0.1196896E-01 -0.8768303E-02 0.3200656E-02
163 2.884927 -0.204366 0.162535 0.5310360E-02 0.2222186E-01 0.5397016E-03 0.5012326E+00 -0.2602166E+01 0.4167741E-02 -0.2780015E-02 0.1387725E-02
165 -0.187502 -2.879256 -0.222646 0.5501506E-02 0.2294705E-01 0.5554041E-03 0.5148597E+00 -0.2193519E+01 0.4316780E-02 -0.2896797E-02 0.1419983E-02
181 1.016074 -2.182900 1.504464 0.2604566E-01 0.1020598E+00 0.1083758E-01 0.1545199E+01 -0.1870598E+01 0.2358090E-01 -0.2164686E-01 0.1934038E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 1.095907 -1.090819 -1.068198 0.4913311E-02 0.1753830E-01 0.1078214E-03 0.5579338E+00 -0.1776443E+00 0.3330768E-02 -0.2276960E-02 0.1053808E-02
71 -1.065746 -1.027283 1.113296 0.4856757E-02 0.1657995E-01 0.9645052E-04 0.5789049E+00 -0.1968332E+00 0.3163251E-02 -0.2181514E-02 0.9817370E-03
78 0.044017 -2.322680 -0.005440 0.4824868E-02 0.1941452E-01 0.1883221E-03 0.4889849E+00 -0.4403005E+00 0.3631312E-02 -0.2408994E-02 0.1222318E-02
80 0.014548 0.011884 -2.349639 0.4916567E-02 0.1987491E-01 0.2072147E-03 0.4928840E+00 -0.3876418E+00 0.3720652E-02 -0.2472577E-02 0.1248075E-02
84 -0.056369 0.071177 2.305286 0.4450150E-02 0.1719541E-01 0.1396677E-03 0.4824936E+00 -0.5098110E+00 0.3211597E-02 -0.2124341E-02 0.1087256E-02
88 2.353106 -0.003754 -0.039408 0.4756046E-02 0.1920002E-01 0.1917766E-03 0.4827491E+00 -0.4026587E+00 0.3586204E-02 -0.2372402E-02 0.1213802E-02
89 -1.063605 1.094998 -1.079932 0.5054365E-02 0.1812415E-01 0.1195245E-03 0.5659782E+00 -0.4261333E+00 0.3448104E-02 -0.2365169E-02 0.1082935E-02
92 1.046895 1.080714 1.102008 0.4931757E-02 0.1681465E-01 0.9947940E-04 0.5855915E+00 -0.1784981E+00 0.3212714E-02 -0.2221764E-02 0.9909495E-03
104 -2.350294 -0.080805 -0.099111 0.4676960E-02 0.1915598E-01 0.1866039E-03 0.4705236E+00 -0.6257593E+00 0.3568220E-02 -0.2347444E-02 0.1220776E-02
113 0.054311 2.335428 -0.031063 0.4831742E-02 0.1967282E-01 0.1886510E-03 0.4837113E+00 -0.4529363E+00 0.3675301E-02 -0.2432398E-02 0.1242903E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.710582 1.775524 0.474896 0.5435625E-01 0.2144320E+00 0.1199540E+00 0.2506529E+01 0.1156722E-01 0.5813366E-01 -0.6265933E-01 -0.4525667E-02
63 -1.730789 2.815291 -0.590017 0.1789993E+00 0.7309056E+00 0.1786112E+01 0.5360073E+01 0.1828362E-01 0.2850554E+00 -0.3873844E+00 -0.1023290E+00
64 -1.953128 3.002980 0.813218 0.1215094E+00 0.4717041E+00 0.7366876E+00 0.4354718E+01 0.2229888E-01 0.1642065E+00 -0.2104869E+00 -0.4628042E-01
66 -0.797301 -2.005927 -3.005289 0.9372704E-01 0.3648565E+00 0.4183877E+00 0.3652576E+01 0.1427382E-01 0.1163372E+00 -0.1414602E+00 -0.2512305E-01
75 -0.468327 -1.733262 -1.739986 0.4338687E-01 0.1786885E+00 0.7592102E-01 0.2065921E+01 0.2139380E-01 0.4516294E-01 -0.4565374E-01 -0.4908060E-03
76 -0.598048 -1.730901 2.846363 0.1742515E+00 0.7186861E+00 0.1706603E+01 0.5212366E+01 0.3441064E-01 0.2758666E+00 -0.3720618E+00 -0.9619512E-01
77 0.009501 0.027013 -2.869304 0.5466770E-02 0.2177869E-01 0.6610400E-03 0.5367839E+00 0.1873842E+01 0.4116883E-02 -0.2789095E-02 0.1327789E-02
82 0.522262 -0.503410 0.494244 0.1900412E+00 0.7792804E+00 0.2468208E+01 0.5554766E+01 0.1097243E-01 0.3102434E+00 -0.4256667E+00 -0.1154233E+00
91 1.704824 1.760565 -0.546259 0.4353796E-01 0.1808587E+00 0.7673821E-01 0.2052992E+01 0.2150721E-01 0.4561400E-01 -0.4601334E-01 -0.3993372E-03
93 0.926368 1.944896 -3.081298 0.1599796E+00 0.6191323E+00 0.1347629E+01 0.5247319E+01 0.7420876E-01 0.2385547E+00 -0.3223264E+00 -0.8377166E-01
98 3.035122 -2.004821 0.900692 0.1764461E+00 0.6694282E+00 0.1641048E+01 0.5713857E+01 0.5933357E-01 0.2709471E+00 -0.3745371E+00 -0.1035900E+00
99 1.784931 0.542597 -1.713206 0.4350385E-01 0.1814534E+00 0.7709586E-01 0.2043592E+01 0.3342083E-01 0.4569294E-01 -0.4602252E-01 -0.3295795E-03
100 -3.122514 -3.231118 0.058753 0.2449513E+00 0.8728465E+00 0.3180113E+01 0.7570798E+01 0.1514513E-02 0.4208138E+00 -0.6234159E+00 -0.2026021E+00
101 -2.953419 -1.992824 -0.831003 0.1167484E+00 0.4482261E+00 0.6714245E+00 0.4287465E+01 0.2866224E-01 0.1547774E+00 -0.1974983E+00 -0.4272090E-01
102 -2.722356 -1.826408 0.551354 0.1066183E+00 0.4469033E+00 0.5976641E+00 0.3696458E+01 0.1446818E-01 0.1433155E+00 -0.1749052E+00 -0.3158969E-01
103 -2.822797 -0.517377 1.783345 0.1548333E+00 0.6425514E+00 0.1325675E+01 0.4787911E+01 0.2973327E-01 0.2352785E+00 -0.3099192E+00 -0.7464066E-01
106 -2.746169 0.520499 -1.795395 0.7512324E-01 0.3064979E+00 0.2702149E+00 0.3007065E+01 0.1998746E-01 0.8948544E-01 -0.1023464E+00 -0.1286097E-01
107 -1.886298 -0.496331 2.767238 0.9041958E-01 0.3768575E+00 0.4146612E+00 0.3330736E+01 0.1733194E-01 0.1151101E+00 -0.1360058E+00 -0.2089574E-01
108 -1.822830 0.608507 1.677760 0.4083237E-01 0.1687351E+00 0.6556224E-01 0.1977343E+01 0.2371484E-01 0.4202447E-01 -0.4186518E-01 0.1592905E-03
109 -2.059573 0.869726 2.972289 0.1112764E+00 0.4290969E+00 0.6065054E+00 0.4134245E+01 0.1824574E-01 0.1454325E+00 -0.1835907E+00 -0.3815825E-01
111 0.112353 -0.085383 2.924225 0.5379779E-02 0.2158183E-01 0.6159218E-03 0.5273905E+00 0.1543525E+02 0.4071224E-02 -0.2746990E-02 0.1324234E-02
112 0.594186 1.693949 -1.797211 0.4565699E-01 0.1914422E+00 0.8704130E-01 0.2099364E+01 0.1645420E-01 0.4865315E-01 -0.4944575E-01 -0.7926003E-03
114 0.006206 2.929821 0.046887 0.5683364E-02 0.2308927E-01 0.7702110E-03 0.5401886E+00 0.1506406E+01 0.4367901E-02 -0.2963485E-02 0.1404416E-02
115 -0.522460 1.779976 -2.790177 0.1437222E+00 0.6046075E+00 0.1142774E+01 0.4494481E+01 0.2147991E-01 0.2139928E+00 -0.2768337E+00 -0.6284092E-01
116 -0.618464 1.767196 1.743281 0.4171060E-01 0.1729314E+00 0.6893135E-01 0.1999018E+01 0.7329427E-02 0.4322577E-01 -0.4321870E-01 0.7079380E-05
121 1.810719 0.612278 2.792365 0.1573586E+00 0.6595266E+00 0.1392161E+01 0.4792165E+01 0.2459082E-01 0.2416111E+00 -0.3183405E+00 -0.7672945E-01
123 -0.481312 2.762435 -1.849524 0.8629861E-01 0.3506909E+00 0.3651781E+00 0.3311528E+01 0.9502937E-02 0.1068369E+00 -0.1260011E+00 -0.1916420E-01
124 2.744351 1.828202 0.547991 0.1195265E+00 0.4921394E+00 0.7529416E+00 0.4060992E+01 0.9252323E-02 0.1652971E+00 -0.2075594E+00 -0.4226230E-01
125 2.961540 2.020541 -0.834760 0.1062179E+00 0.4101720E+00 0.5489314E+00 0.4002304E+01 0.1537517E-01 0.1367634E+00 -0.1709838E+00 -0.3422037E-01
126 1.855112 -0.543181 -2.751985 0.1105613E+00 0.4540068E+00 0.6317159E+00 0.3865652E+01 0.1152583E-01 0.1487941E+00 -0.1840866E+00 -0.3529244E-01
127 -1.679964 -1.758315 -0.569289 0.4342040E-01 0.1814464E+00 0.7656378E-01 0.2037142E+01 0.2065433E-01 0.4564239E-01 -0.4592319E-01 -0.2808001E-03
128 -1.993717 -0.921846 -3.050243 0.1723935E+00 0.6595190E+00 0.1570496E+01 0.5579399E+01 0.7413239E-01 0.2632415E+00 -0.3616032E+00 -0.9836173E-01
130 -1.704707 -0.606383 -1.768599 0.4671604E-01 0.1972466E+00 0.9254866E-01 0.2116965E+01 0.1257973E-01 0.5027294E-01 -0.5123423E-01 -0.9612913E-03
133 -0.902491 1.991199 3.041159 0.1565899E+00 0.6103931E+00 0.1291352E+01 0.5135821E+01 0.7041893E-01 0.2323517E+00 -0.3121052E+00 -0.7975346E-01
134 -2.948621 2.058450 0.818979 0.9931632E-01 0.3816311E+00 0.4671739E+00 0.3845952E+01 0.2308518E-01 0.1247608E+00 -0.1541138E+00 -0.2935302E-01
135 0.502748 2.769195 1.862080 0.1084775E+00 0.4518175E+00 0.6161007E+00 0.3763131E+01 0.1276162E-01 0.1461466E+00 -0.1793388E+00 -0.3319223E-01
136 -0.902708 3.012041 2.034701 0.1469106E+00 0.5722260E+00 0.1128773E+01 0.4925696E+01 0.7339828E-01 0.2128131E+00 -0.2825698E+00 -0.6975664E-01
137 -0.025446 3.204973 3.250713 0.2459618E+00 0.8770670E+00 0.3213848E+01 0.7586241E+01 0.2510599E-02 0.4234129E+00 -0.6275590E+00 -0.2041461E+00
138 2.772656 0.594465 1.795457 0.1452649E+00 0.6039808E+00 0.1157525E+01 0.4579921E+01 0.1429820E-01 0.2159211E+00 -0.2808471E+00 -0.6492595E-01
139 2.890385 -0.051507 0.005076 0.5342406E-02 0.2162065E-01 0.6419439E-03 0.5203624E+00 0.2351750E+01 0.4072216E-02 -0.2739269E-02 0.1332947E-02
140 3.847413 -4.530295 0.057113 0.3249622E+00 -0.1777734E+01 0.6241722E+01 -0.5953893E+01 0.1997396E-02 0.1447293E+00 -0.7338921E+00 -0.5891628E+00
141 3.249774 -3.255571 0.006842 0.1640184E+00 0.6209071E+00 0.1413216E+01 0.5454323E+01 0.1298556E+00 0.2445940E+00 -0.3339613E+00 -0.8936724E-01
142 -2.983435 -0.883457 -1.989731 0.1508194E+00 0.5795453E+00 0.1176802E+01 0.5081061E+01 0.6242073E-01 0.2192869E+00 -0.2936876E+00 -0.7440061E-01
143 -3.187637 -0.003289 -3.198664 0.2439855E+00 0.8791075E+00 0.3175835E+01 0.7467544E+01 0.2702346E-02 0.4200502E+00 -0.6203235E+00 -0.2002733E+00
144 0.861785 -1.946763 3.018091 0.1420600E+00 0.5446792E+00 0.1030338E+01 0.4893190E+01 0.5470813E-01 0.2018306E+00 -0.2674915E+00 -0.6566085E-01
145 -1.807034 0.503633 -2.758679 0.1176221E+00 0.4915027E+00 0.7388437E+00 0.3958846E+01 0.1529395E-01 0.1629914E+00 -0.2031072E+00 -0.4011575E-01
146 -0.005989 3.119497 -3.287357 0.2451030E+00 0.8797073E+00 0.3200876E+01 0.7519505E+01 0.4961142E-02 0.4222414E+00 -0.6245559E+00 -0.2023145E+00
147 0.512658 1.826886 2.814832 0.1099740E+00 0.4599339E+00 0.6396073E+00 0.3782115E+01 0.1143522E-01 0.1491358E+00 -0.1832881E+00 -0.3415229E-01
148 1.773462 -1.749476 0.601340 0.4934191E-01 0.2005861E+00 0.9737517E-01 0.2280371E+01 0.1581681E-01 0.5248980E-01 -0.5483307E-01 -0.2343270E-02
151 2.026358 -0.815180 2.977098 0.1231594E+00 0.4769091E+00 0.7600529E+00 0.4405110E+01 0.4032988E-01 0.1670197E+00 -0.2148122E+00 -0.4779245E-01
152 2.068522 0.827897 -2.992639 0.1102062E+00 0.4267124E+00 0.5967933E+00 0.4090924E+01 0.2054167E-01 0.1438541E+00 -0.1810300E+00 -0.3717596E-01
153 1.746487 -0.506597 1.737871 0.4251252E-01 0.1732500E+00 0.7111476E-01 0.2059688E+01 0.3730827E-01 0.4374336E-01 -0.4417424E-01 -0.4308729E-03
154 3.130778 3.243786 0.081890 0.2450241E+00 0.8724058E+00 0.3180369E+01 0.7578372E+01 0.2136207E-02 0.4208766E+00 -0.6236518E+00 -0.2027752E+00
155 -3.320612 -0.004309 3.123097 0.2446058E+00 0.8704327E+00 0.3168797E+01 0.7573951E+01 0.4066533E-02 0.4197644E+00 -0.6219206E+00 -0.2021562E+00
156 -3.071337 0.941813 1.980575 0.1652883E+00 0.6382093E+00 0.1443138E+01 0.5375105E+01 0.8224517E-01 0.2493033E+00 -0.3390543E+00 -0.8975097E-01
157 0.534773 -1.679665 1.777851 0.4339535E-01 0.1758821E+00 0.7431373E-01 0.2099569E+01 0.5577267E-01 0.4470022E-01 -0.4542990E-01 -0.7296833E-03
158 1.774487 2.791675 0.588890 0.1522916E+00 0.6408105E+00 0.1296073E+01 0.4670288E+01 0.2513034E-01 0.2315005E+00 -0.3027983E+00 -0.7129785E-01
159 -2.716739 1.844527 -0.561491 0.1867571E+00 0.7674834E+00 0.1979655E+01 0.5478638E+01 0.9131467E-02 0.3031124E+00 -0.4143539E+00 -0.1112415E+00
160 0.890905 2.948516 -2.065646 0.1267587E+00 0.4872899E+00 0.8065868E+00 0.4523301E+01 0.3390091E-01 0.1730549E+00 -0.2242874E+00 -0.5123247E-01
161 2.020758 -3.001194 0.890792 0.1884376E+00 0.7233699E+00 0.1926095E+01 0.5900181E+01 0.6129064E-01 0.2983955E+00 -0.4159486E+00 -0.1175531E+00
162 1.836749 -2.787130 -0.486010 0.1044094E+00 0.4291387E+00 0.5560318E+00 0.3717476E+01 0.2839778E-01 0.1379945E+00 -0.1687043E+00 -0.3070980E-01
164 3.043138 0.849691 -1.966130 0.1573705E+00 0.6130675E+00 0.1303281E+01 0.5155973E+01 0.7492690E-01 0.2338846E+00 -0.3145022E+00 -0.8061769E-01
166 -1.748165 -2.780542 0.553285 0.1416545E+00 0.5877959E+00 0.1095953E+01 0.4512706E+01 0.2040037E-01 0.2084889E+00 -0.2700289E+00 -0.6153994E-01
167 -0.518122 0.529597 0.474502 0.1888939E+00 0.7755349E+00 0.2436804E+01 0.5525542E+01 0.1654920E-01 0.3078079E+00 -0.4217321E+00 -0.1139242E+00
168 0.508128 0.503224 -0.512533 0.2000609E+00 0.8211965E+00 0.2778151E+01 0.5742526E+01 0.1522081E-02 0.3333554E+00 -0.4614116E+00 -0.1280562E+00
169 1.967720 3.011549 -0.863836 0.1400915E+00 0.5445056E+00 0.1012422E+01 0.4782229E+01 0.5713470E-01 0.1992489E+00 -0.2623714E+00 -0.6312248E-01
170 3.009747 -0.810371 1.988782 0.9397858E-01 0.3714564E+00 0.4291889E+00 0.3603740E+01 0.2974228E-01 0.1176857E+00 -0.1425074E+00 -0.2482164E-01
171 3.289866 -0.096271 -3.117434 0.2457581E+00 0.8769184E+00 0.3207758E+01 0.7577052E+01 0.2536672E-02 0.4230054E+00 -0.6267812E+00 -0.2037758E+00
172 2.802855 -0.596445 -1.769533 0.1388895E+00 0.5777558E+00 0.1056208E+01 0.4442741E+01 0.4213020E-01 0.2032434E+00 -0.2620479E+00 -0.5880449E-01
173 3.202406 0.140535 3.184803 0.2449333E+00 0.8709000E+00 0.3175746E+01 0.7586786E+01 0.1256245E-02 0.4204555E+00 -0.6231860E+00 -0.2027305E+00
174 -4.357670 3.777135 -0.710351 0.3259668E+00 -0.1790057E+01 0.6300774E+01 -0.5943404E+01 0.1658293E-02 0.1449501E+00 -0.7374146E+00 -0.5924644E+00
175 -3.155334 3.253860 -0.159290 0.1632059E+00 0.6258845E+00 0.1418696E+01 0.5366348E+01 0.1214808E+00 0.2442605E+00 -0.3320499E+00 -0.8778938E-01
176 2.771323 -1.851773 -0.481547 0.1233998E+00 0.5198479E+00 0.8156892E+00 0.4054411E+01 0.3899108E-01 0.1744612E+00 -0.2189604E+00 -0.4449923E-01
177 0.006760 -2.900626 -0.028692 0.5575345E-02 0.2233625E-01 0.7162692E-03 0.5408240E+00 0.1537379E+01 0.4226040E-02 -0.2868019E-02 0.1358022E-02
178 0.619914 -1.792568 -2.777419 0.1531916E+00 0.6327593E+00 0.1291664E+01 0.4776387E+01 0.1849378E-01 0.2313892E+00 -0.3045885E+00 -0.7319935E-01
179 -1.964929 -3.006918 -0.883606 0.1540835E+00 0.5994618E+00 0.1246681E+01 0.5090714E+01 0.6725334E-01 0.2270640E+00 -0.3042625E+00 -0.7719854E-01
180 -0.481180 -0.495519 -0.515664 0.1996011E+00 0.8204639E+00 0.2767243E+01 0.5725654E+01 0.1465088E-02 0.3324811E+00 -0.4598463E+00 -0.1273652E+00
182 0.179095 -3.189727 -3.181385 0.2441351E+00 0.8704361E+00 0.3159352E+01 0.7549647E+01 0.1366816E-02 0.4188846E+00 -0.6201601E+00 -0.2012755E+00
183 -0.554504 -2.701516 1.853300 0.1235612E+00 0.5118164E+00 0.8156631E+00 0.4127010E+01 0.8719047E-02 0.1733141E+00 -0.2186740E+00 -0.4535994E-01
184 -0.795636 -2.975721 -2.012860 0.1107494E+00 0.4289537E+00 0.6023445E+00 0.4103035E+01 0.2733358E-01 0.1448261E+00 -0.1824138E+00 -0.3758769E-01
185 -0.092980 -3.097732 3.260172 0.2441604E+00 0.8695495E+00 0.3156994E+01 0.7558650E+01 0.3071168E-02 0.4187841E+00 -0.6201808E+00 -0.2013967E+00
186 0.632455 -2.784561 -1.796993 0.1597718E+00 0.6642796E+00 0.1428040E+01 0.4880104E+01 0.4079512E-01 0.2457863E+00 -0.3255027E+00 -0.7971642E-01
187 0.833197 -2.933114 2.022036 0.7794600E-01 0.3101082E+00 0.2852070E+00 0.3160504E+01 0.2808758E-01 0.9252212E-01 -0.1075172E+00 -0.1499507E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 157 1 13 2.411773 2.412219 27
2 76 1 24 1.829278 1.829763 27
3 183 1 26 1.966624 1.967103 24
4 144 1 33 1.923639 1.924429 23
5 187 1 39 2.158989 2.159464 25
6 185 1 41 1.710498 1.710511 22
7 75 2 14 2.407054 2.407393 27
8 178 2 21 1.881369 1.881869 23
9 186 2 28 1.864038 1.864561 25
10 66 2 36 2.090081 2.090944 25
11 184 2 37 2.024353 2.025148 24
12 182 2 42 1.710449 1.710457 21
13 112 3 15 2.383619 2.383906 30
14 115 3 23 1.903290 1.903805 25
15 123 3 25 2.111704 2.112287 25
16 93 3 34 1.873854 1.874466 23
17 160 3 40 1.969796 1.970638 23
18 146 3 43 1.708630 1.708645 20
19 116 4 16 2.425738 2.426013 27
20 147 4 22 2.010633 2.011293 25
21 135 4 27 2.017996 2.018545 25
22 133 4 35 1.882195 1.882909 23
23 136 4 38 1.908295 1.908736 24
24 137 4 44 1.707370 1.707385 22
25 148 5 13 2.348464 2.348990 27
26 176 5 18 1.965597 1.966512 27
27 162 5 28 2.035332 2.036070 24
28 98 5 29 1.836716 1.837513 24
29 161 5 39 1.809665 1.810637 23
30 141 5 45 1.862271 1.864146 23
31 91 6 15 2.404886 2.405246 27
32 124 6 20 1.979842 1.980433 24
33 158 6 27 1.881094 1.881563 23
34 125 6 31 2.041267 2.042040 25
35 169 6 40 1.927599 1.928434 24
36 154 6 46 1.709062 1.709073 22
37 61 7 16 2.314116 2.314309 27
38 159 7 19 1.804393 1.805299 22
39 63 7 25 1.821257 1.821873 24
40 134 7 32 2.071437 2.072371 25
41 64 7 38 1.987209 1.988490 25
42 175 7 47 1.863317 1.865035 29
43 127 8 14 2.405554 2.405884 27
44 102 8 17 2.024157 2.024621 24
45 166 8 26 1.910392 1.911025 23
46 101 8 30 2.002429 2.003393 25
47 179 8 37 1.889725 1.890411 23
48 100 8 48 1.709110 1.709123 21
49 130 9 14 2.373130 2.373421 27
50 106 9 19 2.166705 2.167357 25
51 145 9 23 1.984287 1.984875 23
52 142 9 30 1.898703 1.899450 23
53 128 9 36 1.845132 1.845621 23
54 143 9 49 1.710270 1.710293 21
55 108 10 16 2.434663 2.434912 27
56 103 10 17 1.875060 1.875623 24
57 107 10 24 2.089773 2.090220 27
58 156 10 32 1.861514 1.861985 24
59 109 10 35 2.021158 2.021965 26
60 155 10 50 1.709584 1.709601 22
61 153 11 13 2.419737 2.420112 27
62 138 11 20 1.901620 1.902137 29
63 121 11 22 1.868439 1.868870 26
64 170 11 29 2.085489 2.086055 25
65 151 11 33 1.981285 1.982178 25
66 173 11 51 1.709296 1.709305 21
67 99 12 15 2.404723 2.404997 27
68 172 12 18 1.919064 1.919680 23
69 126 12 21 2.011853 2.012576 25
70 164 12 31 1.881059 1.881790 24
71 152 12 34 2.024479 2.025234 25
72 171 12 52 1.707687 1.707697 20
73 82 13 53 1.716024 1.716083 27
74 180 14 53 1.697186 1.697197 22
75 168 15 53 1.696400 1.696405 20
76 167 16 53 1.718255 1.718311 23
77 139 18 20 3.253842 3.261918 35
78 77 21 23 3.253646 3.262848 35
79 111 22 24 3.255779 3.284422 35
80 114 25 27 3.210560 3.218147 35
81 177 26 28 3.228564 3.237353 35
82 140 45 55 0.984942 0.985233 22
83 174 47 54 0.983813 0.984083 19

Timing

Factor
Cpu 38890.87
System 1846.93
Elapsed 41507.08


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