GENERAL INFO

Title: /PMoW P01Mo03W08O39-0H-iso-241922
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115078
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O39PW8
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: -7
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 0.74
System 0.04
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -366.4650 eV
Kinetic Energy 402.5033 eV
Coulomb (Steric+OrbInt) Energy -41.2034 eV
XC Energy -390.4717 eV
Solvation -58.4767 eV
Total Bonding Energy -454.1135 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070215
Orthogonalized Fragments: 0.00047230217185
SCF: 0.00030409222548

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
1.68610637 2.28150586 0.13166121 2.83999267

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.37112504 -6.46267577 -5.27625733 16.97861377 4.20562848 4.39251127

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.644574 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.216 41.456 226.404 317.076
Internal Energy (kcal.mol-1): 0.889 0.889 120.213 121.991
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 211.821 217.783
G (kJ.mol-1 // kcal.mol-1) -43697.9 // -10444.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.108188 0.009519 3.544278
W 0.111713 0.004053 -3.544010
W 2.526971 -1.850162 1.837201
W 2.589153 1.742987 -1.877517
W -2.561820 1.831058 -1.707323
W -2.489740 -2.060324 1.700068
W -2.498414 -2.048012 -1.716445
W 2.585356 1.752121 1.870858
P -0.083795 -0.069332 -0.006656
Mo -0.108517 3.622476 -0.000077
Mo -2.578313 1.841570 1.740991
Mo 2.525665 -1.866900 -1.841774
O 0.848360 -0.068236 1.259280
O -1.016481 -1.311387 -0.000913
O 0.845772 -0.068791 -1.271106
O -0.926032 1.256149 -0.009151
O -3.034838 0.091254 1.620889
O 3.081361 -1.594913 0.003818
O -3.027832 0.070703 -1.603005
O 3.077976 1.751327 0.002237
O 1.380104 -3.129042 -1.489986
O 1.169106 2.963770 1.313948
O -1.161438 -1.292590 -2.936520
O -1.146200 1.363265 2.973514
O -1.146041 1.351976 -2.950224
O -1.165090 -1.280526 2.916653
O 1.168634 2.956694 -1.301562
O 1.397290 -3.143841 1.494406
O 3.388963 0.098168 2.111959
O -3.423275 -2.151447 -0.001584
O 3.405398 0.105429 -2.114660
O -3.398131 2.252567 -0.000915
O 1.476681 1.386854 3.441307
O 1.535137 -1.281603 -3.480754
O -1.465761 3.491646 1.339054
O -1.785801 -3.651990 -1.667218
O -1.790739 -3.667799 1.672192
O -1.471193 3.483423 -1.345719
O 1.531446 -1.283941 3.463627
O 1.478361 1.391649 -3.441155
O -0.196352 -0.002171 5.262808
O 3.891196 -2.712824 -2.537739
O -0.192923 0.011943 -5.263203
O 0.222901 5.331361 -0.005569
O 3.902420 -2.687714 2.543555
O 3.754443 2.860113 -2.546324
O -3.750351 2.517082 -2.797244
O -3.856911 -2.287416 2.783929
O -3.860012 -2.299864 -2.801544
O -3.762142 2.537185 2.815973
O 3.754744 2.859283 2.547348

Total CPs

Type CP Number
3,-3 51
3,+3 12
3,+1 35
3,-1 73

CP type: (3,-3) Atom

CP # x y z rho
1 0.108188 0.009519 3.544278 0.4361414E+07
2 0.111713 0.004053 -3.544010 0.4361414E+07
3 2.526971 -1.850162 1.837201 0.4361415E+07
4 2.589153 1.742987 -1.877517 0.4361415E+07
5 -2.561820 1.831058 -1.707323 0.4361414E+07
6 -2.489740 -2.060324 1.700068 0.4361415E+07
7 -2.498414 -2.048012 -1.716445 0.4361415E+07
8 2.585356 1.752121 1.870858 0.4361415E+07
9 -0.083795 -0.069332 -0.006656 0.2439569E+04
10 -0.108517 3.622476 -0.000077 0.1240651E+06
11 -2.578313 1.841570 1.740991 0.1240650E+06
12 2.525665 -1.866900 -1.841774 0.1240649E+06
13 0.848360 -0.068236 1.259280 0.3187883E+03
14 -1.016481 -1.311387 -0.000913 0.3187704E+03
15 0.845772 -0.068791 -1.271106 0.3187900E+03
16 -0.926032 1.256149 -0.009151 0.3187841E+03
17 -3.034838 0.091254 1.620889 0.3191422E+03
18 3.081361 -1.594913 0.003818 0.3188833E+03
19 -3.027832 0.070703 -1.603005 0.3190066E+03
20 3.077976 1.751327 0.002237 0.3188478E+03
21 1.380104 -3.129042 -1.489986 0.3194767E+03
22 1.169106 2.963770 1.313948 0.3189355E+03
23 -1.161438 -1.292590 -2.936520 0.3188279E+03
24 -1.146200 1.363265 2.973514 0.3189273E+03
25 -1.146041 1.351976 -2.950224 0.3188628E+03
26 -1.165090 -1.280526 2.916653 0.3188296E+03
27 1.168634 2.956694 -1.301562 0.3189397E+03
28 1.397290 -3.143841 1.494406 0.3193245E+03
29 3.388963 0.098168 2.111959 0.3190045E+03
30 -3.423275 -2.151447 -0.001584 0.3188816E+03
31 3.405398 0.105429 -2.114660 0.3190455E+03
32 -3.398131 2.252567 -0.000915 0.3189853E+03
33 1.476681 1.386854 3.441307 0.3189187E+03
34 1.535137 -1.281603 -3.480754 0.3189706E+03
35 -1.465761 3.491646 1.339054 0.3190712E+03
36 -1.785801 -3.651990 -1.667218 0.3192636E+03
37 -1.790739 -3.667799 1.672192 0.3192696E+03
38 -1.471193 3.483423 -1.345719 0.3190168E+03
39 1.531446 -1.283941 3.463627 0.3189155E+03
40 1.478361 1.391649 -3.441155 0.3189184E+03
41 -0.196352 -0.002171 5.262808 0.3192833E+03
42 3.891196 -2.712824 -2.537739 0.3193538E+03
43 -0.192923 0.011943 -5.263203 0.3192817E+03
44 0.222901 5.331361 -0.005569 0.3193872E+03
45 3.902420 -2.687714 2.543555 0.3192242E+03
46 3.754443 2.860113 -2.546324 0.3192668E+03
47 -3.750351 2.517082 -2.797244 0.3192524E+03
48 -3.856911 -2.287416 2.783929 0.3192272E+03
49 -3.860012 -2.299864 -2.801544 0.3192249E+03
50 -3.762142 2.537185 2.815973 0.3193809E+03
51 3.754744 2.859283 2.547348 0.3192688E+03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -0.191177 -2.267895 1.493204 0.2793238E-02 0.1114562E-01 0.7626748E-04 0.3425221E+00 -0.6201689E+00 0.2016672E-02 -0.1246937E-02 0.7697344E-03
60 -1.154431 -0.012376 -1.579626 0.5211378E-02 0.2165078E-01 0.1681992E-03 0.4985712E+00 -0.2849858E+00 0.4058233E-02 -0.2703770E-02 0.1354463E-02
62 -0.184078 -2.235471 -1.505577 0.2820445E-02 0.1135773E-01 0.7832324E-04 0.3415997E+00 -0.6662785E+00 0.2054614E-02 -0.1269794E-02 0.7848195E-03
63 -2.392111 -0.053417 0.015915 0.4854980E-02 0.2029201E-01 0.2059485E-03 0.4727162E+00 -0.6716112E+00 0.3781683E-02 -0.2490364E-02 0.1291319E-02
65 -1.162002 0.023925 1.569953 0.5037899E-02 0.2087000E-01 0.1576618E-03 0.4888472E+00 -0.3057843E+00 0.3903427E-02 -0.2589354E-02 0.1314073E-02
88 1.846113 -0.000852 -2.535928 0.1153198E-01 0.5191120E-01 0.1044741E-02 0.7813737E+00 -0.4518606E+00 0.1034195E-01 -0.7706104E-02 0.2635848E-02
90 1.829977 0.014046 2.533303 0.1175779E-01 0.5339840E-01 0.1085580E-02 0.7845628E+00 -0.4722317E+00 0.1064533E-01 -0.7941067E-02 0.2704267E-02
93 2.329739 0.066528 -0.013722 0.3761047E-02 0.1552689E-01 0.1037240E-03 0.4036857E+00 -0.3010306E+00 0.2848980E-02 -0.1816239E-02 0.1032741E-02
118 0.019901 1.635352 -1.620833 0.4437010E-02 0.1850208E-01 0.1521182E-03 0.4462142E+00 -0.3355828E+00 0.3427675E-02 -0.2229831E-02 0.1197845E-02
119 1.120182 1.508049 0.003010 0.4213489E-02 0.1712742E-01 0.1080229E-03 0.4422395E+00 -0.1757859E+00 0.3170172E-02 -0.2058487E-02 0.1111684E-02
120 -0.001724 1.639187 1.611727 0.4285354E-02 0.1778056E-01 0.1376914E-03 0.4381730E+00 -0.3679733E+00 0.3288050E-02 -0.2130960E-02 0.1157090E-02
161 -1.811551 2.607065 0.014674 0.1176458E-01 0.5305922E-01 0.1048157E-02 0.7903381E+00 -0.5402165E+00 0.1059048E-01 -0.7916162E-02 0.2674321E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.983478 -0.340977 0.014093 0.5267196E-02 0.2140467E-01 0.3878002E-03 0.5133383E+00 -0.1472228E+01 0.4025272E-02 -0.2699376E-02 0.1325896E-02
55 -1.730429 -0.023733 -0.746108 0.9619491E-02 0.4069616E-01 0.1367735E-02 0.7367382E+00 -0.1486112E+01 0.8031961E-02 -0.5889882E-02 0.2142079E-02
58 -2.140992 1.707531 0.166098 0.2376576E-01 0.9197678E-01 0.1113573E-01 0.1471819E+01 -0.3399413E+01 0.2097001E-01 -0.1894583E-01 0.2024183E-02
61 -0.204277 -2.526112 -1.922652 0.3079587E-02 0.1227124E-01 0.1327290E-03 0.3660543E+00 -0.1552796E+01 0.2232371E-02 -0.1396932E-02 0.8354391E-03
64 -0.606390 -0.838713 1.526031 0.9524632E-02 0.4102772E-01 0.1350287E-02 0.7188133E+00 -0.1451773E+01 0.8066756E-02 -0.5876583E-02 0.2190174E-02
68 -2.183823 -1.737042 -0.046793 0.2884007E-01 0.1209152E+00 0.2098307E-01 0.1545703E+01 -0.7269608E+01 0.2793998E-01 -0.2565118E-01 0.2288806E-02
71 -0.614529 -0.846777 -1.535986 0.9418630E-02 0.4024295E-01 0.1300142E-02 0.7192882E+00 -0.1452712E+01 0.7913254E-02 -0.5765769E-02 0.2147484E-02
72 -1.740856 -0.012064 0.749981 0.9127282E-02 0.3850554E-01 0.1229653E-02 0.7133878E+00 -0.1491168E+01 0.7562148E-02 -0.5497910E-02 0.2064237E-02
73 -0.561906 0.791844 -1.571941 0.8956499E-02 0.3737955E-01 0.1079977E-02 0.7121031E+00 -0.1410469E+01 0.7339013E-02 -0.5333138E-02 0.2005876E-02
76 -0.575596 0.808010 1.569323 0.8376075E-02 0.3455887E-01 0.9289362E-03 0.6888445E+00 -0.1416707E+01 0.6751715E-02 -0.4863713E-02 0.1888002E-02
78 1.321762 0.754869 2.184397 0.2244671E-01 0.8384884E-01 0.8940242E-02 0.1467925E+01 -0.2936501E+01 0.1910330E-01 -0.1724439E-01 0.1858911E-02
79 -1.079741 2.409800 -0.585358 0.2368224E-01 0.9361341E-01 0.1197740E-01 0.1437628E+01 -0.4371063E+01 0.2120979E-01 -0.1901622E-01 0.2193566E-02
80 -1.261829 2.292125 0.710840 0.2264443E-01 0.8968934E-01 0.1140504E-01 0.1392541E+01 -0.6296799E+01 0.2015223E-01 -0.1788212E-01 0.2270107E-02
82 -0.260491 -2.560003 -1.162904 0.2978499E-02 0.1186334E-01 0.1034724E-03 0.3581530E+00 -0.1315434E+01 0.2154260E-02 -0.1342686E-02 0.8115745E-03
83 -0.257466 -2.559767 1.176058 0.2913063E-02 0.1152842E-01 0.9715795E-04 0.3551621E+00 -0.1300871E+01 0.2092005E-02 -0.1301906E-02 0.7900991E-03
84 -0.205385 -2.535121 1.914745 0.3036366E-02 0.1198531E-01 0.1259846E-03 0.3660616E+00 -0.1542832E+01 0.2180358E-02 -0.1364389E-02 0.8159689E-03
86 1.726508 -2.785232 -0.005310 0.7465123E-02 0.3390146E-01 0.1127149E-02 0.5795929E+00 -0.1794984E+01 0.6468953E-02 -0.4462542E-02 0.2006411E-02
89 1.682924 -0.785072 -0.013033 0.7991479E-02 0.3364910E-01 0.8740062E-03 0.6541616E+00 -0.1409176E+01 0.6525347E-02 -0.4638420E-02 0.1886927E-02
91 2.036809 0.032054 2.847885 0.1239093E-01 0.5829086E-01 0.2130656E-02 0.7843663E+00 -0.1211631E+01 0.1162020E-01 -0.8667687E-02 0.2952514E-02
92 2.048688 0.024557 -2.849839 0.1213883E-01 0.5657272E-01 0.2031847E-02 0.7809702E+00 -0.1221740E+01 0.1126969E-01 -0.8396193E-02 0.2873493E-02
94 2.112066 -0.290241 -1.676585 0.2006652E-01 0.7562062E-01 0.6817713E-02 0.1350288E+01 -0.2445540E+01 0.1685800E-01 -0.1481085E-01 0.2047150E-02
95 2.103181 -0.209355 1.664674 0.2143410E-01 0.8203216E-01 0.8822717E-02 0.1389327E+01 -0.3397324E+01 0.1842076E-01 -0.1633347E-01 0.2087285E-02
96 3.023112 0.073296 -0.069432 0.4693469E-02 0.1897614E-01 0.4476206E-03 0.4777806E+00 -0.6251713E+01 0.3540459E-02 -0.2336881E-02 0.1203577E-02
105 -1.764003 0.013340 -2.456875 0.1169009E-01 0.5702494E-01 0.2214598E-02 0.7276314E+00 -0.1284530E+01 0.1123304E-01 -0.8209840E-02 0.3023198E-02
108 -1.770762 0.036012 2.461860 0.1158689E-01 0.5652086E-01 0.2175021E-02 0.7233513E+00 -0.1283521E+01 0.1112366E-01 -0.8117108E-02 0.3006554E-02
109 -0.147724 2.233612 1.991114 0.5288345E-02 0.2203604E-01 0.5379060E-03 0.5019716E+00 -0.2509900E+01 0.4133569E-02 -0.2758126E-02 0.1375443E-02
110 1.395359 -0.851772 -2.162034 0.2386053E-01 0.9273783E-01 0.1025483E-01 0.1469455E+01 -0.2400198E+01 0.2113439E-01 -0.1908433E-01 0.2050065E-02
113 1.347117 -0.813125 2.189788 0.2512989E-01 0.9705417E-01 0.1233728E-01 0.1530794E+01 -0.3213724E+01 0.2236611E-01 -0.2046868E-01 0.1897433E-02
117 1.324702 0.755555 -2.188371 0.2267639E-01 0.8481183E-01 0.9149991E-02 0.1476091E+01 -0.2933630E+01 0.1935155E-01 -0.1750015E-01 0.1851402E-02
121 1.698752 0.777910 -0.007068 0.6545049E-02 0.2613404E-01 0.5245692E-03 0.6038486E+00 -0.1403208E+01 0.5013216E-02 -0.3492921E-02 0.1520295E-02
122 0.525575 1.541549 -0.837868 0.7730864E-02 0.3196913E-01 0.8049165E-03 0.6515220E+00 -0.1430908E+01 0.6196046E-02 -0.4399810E-02 0.1796236E-02
123 0.522243 1.548155 0.828917 0.7561628E-02 0.3117293E-01 0.7607770E-03 0.6439632E+00 -0.1424383E+01 0.6031915E-02 -0.4270596E-02 0.1761319E-02
124 -0.126921 2.207846 -1.982930 0.5389431E-02 0.2240886E-01 0.5757190E-03 0.5094462E+00 -0.3014512E+01 0.4210481E-02 -0.2818747E-02 0.1391734E-02
126 1.782033 2.531037 0.005561 0.1240321E-01 0.6216380E-01 0.2570064E-02 0.7367146E+00 -0.1246355E+01 0.1226884E-01 -0.8996732E-02 0.3272109E-02
148 -2.012037 2.918607 0.007541 0.1236381E-01 0.5806024E-01 0.2070721E-02 0.7846117E+00 -0.1190171E+01 0.1157482E-01 -0.8634582E-02 0.2940239E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.989372 2.048882 -0.792784 0.1416825E+00 0.5580329E+00 0.1062023E+01 0.4754960E+01 0.3958461E-01 0.2035648E+00 -0.2676214E+00 -0.6405659E-01
56 -2.990411 2.051358 0.814558 0.1264600E+00 0.4935205E+00 0.8102469E+00 0.4448670E+01 0.4305870E-01 0.1737330E+00 -0.2240859E+00 -0.5035287E-01
57 -3.203698 2.201733 -2.295390 0.2343449E+00 0.8618564E+00 0.2956862E+01 0.7122036E+01 0.7175316E-02 0.3993999E+00 -0.5833358E+00 -0.1839358E+00
59 -3.210433 2.213516 2.314347 0.2236647E+00 0.8072145E+00 0.2630795E+01 0.7035366E+01 0.7766949E-02 0.3711628E+00 -0.5405220E+00 -0.1693592E+00
66 -1.786123 -1.634948 -2.351973 0.1319449E+00 0.5507437E+00 0.9681560E+00 0.4278762E+01 0.1433474E-01 0.1899782E+00 -0.2422704E+00 -0.5229223E-01
67 -1.723501 -1.637831 -0.844040 0.4754522E-01 0.1881069E+00 0.9042511E-01 0.2285878E+01 0.1823932E-01 0.4926739E-01 -0.5150804E-01 -0.2240652E-02
69 -1.719059 -1.643253 0.835032 0.4887891E-01 0.1937457E+00 0.9666389E-01 0.2324076E+01 0.1837754E-01 0.5105260E-01 -0.5366878E-01 -0.2616183E-02
70 -1.783792 -1.634763 2.333861 0.1321753E+00 0.5534346E+00 0.9747842E+00 0.4270354E+01 0.1376285E-01 0.1907125E+00 -0.2430663E+00 -0.5235384E-01
74 -1.709956 1.512388 -0.842056 0.4368728E-01 0.1713737E+00 0.7175609E-01 0.2179017E+01 0.1887982E-01 0.4412171E-01 -0.4540000E-01 -0.1278284E-02
75 -1.722846 1.520822 0.851234 0.3701485E-01 0.1499087E+00 0.5169162E-01 0.1889788E+01 0.1776265E-01 0.3678877E-01 -0.3610036E-01 0.6884054E-03
77 -1.803937 1.567230 -2.357164 0.1390265E+00 0.5770425E+00 0.1074368E+01 0.4455551E+01 0.9462482E-02 0.2033005E+00 -0.2623404E+00 -0.5903989E-01
81 -0.194154 -3.351627 -1.571859 0.4778429E-02 0.1858540E-01 0.6415462E-03 0.5026317E+00 0.1397090E+00 0.3486800E-02 -0.2327251E-02 0.1159550E-02
85 -0.193060 -3.366497 1.578658 0.4664915E-02 0.1794573E-01 0.5966399E-03 0.5001015E+00 0.1427399E+00 0.3364901E-02 -0.2243368E-02 0.1121532E-02
87 1.453503 -3.064810 -0.003016 0.7925260E-02 0.3266691E-01 0.1863778E-02 0.6645500E+00 0.4527826E+00 0.6349018E-02 -0.4531309E-02 0.1817710E-02
97 2.969026 -0.827990 -1.976778 0.7603103E-01 0.3095538E+00 0.2738857E+00 0.3037585E+01 0.1383719E-02 0.9077131E-01 -0.1041542E+00 -0.1338285E-01
98 3.012324 0.858165 -1.998457 0.1838881E+00 0.7222076E+00 0.1855041E+01 0.5673799E+01 0.4692101E-01 0.2911038E+00 -0.4016557E+00 -0.1105519E+00
99 3.000580 0.858853 1.993684 0.1791455E+00 0.7060942E+00 0.1758758E+01 0.5555978E+01 0.4452092E-01 0.2811425E+00 -0.3857615E+00 -0.1046190E+00
100 -2.971785 -2.095133 -0.797430 0.1398914E+00 0.5401453E+00 0.1021875E+01 0.4809365E+01 0.3664839E-01 0.1982640E+00 -0.2614917E+00 -0.6322772E-01
101 -2.762754 -0.931692 -1.652267 0.7606343E-01 0.3185403E+00 0.2846082E+00 0.2953987E+01 0.6012265E-02 0.9229688E-01 -0.1049587E+00 -0.1266180E-01
102 -2.968080 -2.100974 0.787227 0.1427332E+00 0.5519103E+00 0.1067961E+01 0.4867279E+01 0.4169480E-01 0.2039143E+00 -0.2698510E+00 -0.6593670E-01
103 -3.234120 -2.183334 -2.301711 0.2304287E+00 0.8491808E+00 0.2861641E+01 0.7028143E+01 0.2111231E-01 0.3902036E+00 -0.5681121E+00 -0.1779084E+00
104 -3.228515 -2.182053 2.284638 0.2303149E+00 0.8499826E+00 0.2861939E+01 0.7015734E+01 0.2125439E-01 0.3901326E+00 -0.5677695E+00 -0.1776369E+00
106 -2.797103 0.882301 -1.648842 0.1906297E+00 0.7786166E+00 0.2074340E+01 0.5588223E+01 0.2258379E-01 0.3110646E+00 -0.4274750E+00 -0.1164104E+00
107 -2.804710 0.906543 1.673375 0.1838783E+00 0.7448979E+00 0.1883625E+01 0.5500478E+01 0.3006215E-01 0.2948703E+00 -0.4035160E+00 -0.1086458E+00
111 0.870336 -0.677222 -3.489823 0.1514094E+00 0.6046095E+00 0.1235864E+01 0.4902221E+01 0.6006741E-01 0.2242653E+00 -0.2973782E+00 -0.7311293E-01
112 0.866590 -0.675362 3.480560 0.1488375E+00 0.5977625E+00 0.1195592E+01 0.4818797E+01 0.5861296E-01 0.2196478E+00 -0.2898549E+00 -0.7020713E-01
114 0.836690 0.737082 3.469151 0.1419393E+00 0.5633146E+00 0.1069074E+01 0.4724619E+01 0.3816685E-01 0.2047794E+00 -0.2687301E+00 -0.6395074E-01
115 0.463976 -0.029194 2.352137 0.4617914E-01 0.1824384E+00 0.8267391E-01 0.2245122E+01 0.1194450E-01 0.4747293E-01 -0.4933624E-01 -0.1863317E-02
116 0.838810 0.736764 -3.468959 0.1397853E+00 0.5551536E+00 0.1035101E+01 0.4673432E+01 0.3727986E-01 0.2006286E+00 -0.2624689E+00 -0.6184023E-01
125 1.656656 -0.953867 -1.530621 0.3290180E-01 0.1306595E+00 0.3883541E-01 0.1781716E+01 0.4167074E-01 0.3147650E-01 -0.3028813E-01 0.1188371E-02
127 3.254816 -2.318625 -2.213983 0.2198901E+00 0.7940226E+00 0.2542378E+01 0.6952211E+01 0.1561411E-01 0.3623460E+00 -0.5261863E+00 -0.1638403E+00
128 -2.761224 -0.927543 1.652827 0.6981443E-01 0.2894243E+00 0.2323096E+00 0.2818298E+01 0.4966846E-02 0.8222420E-01 -0.9209234E-01 -0.9868138E-02
129 -0.508669 2.396946 -0.005133 0.3439992E-01 0.1410629E+00 0.4399149E-01 0.1777444E+01 0.1209809E-01 0.3395763E-01 -0.3264953E-01 0.1308103E-02
130 0.565733 3.258546 0.683385 0.1298521E+00 0.5395351E+00 0.9105838E+00 0.4252801E+01 0.1552503E-01 0.1855282E+00 -0.2361726E+00 -0.5064439E-01
131 0.565702 3.254525 -0.677278 0.1319362E+00 0.5498873E+00 0.9445937E+00 0.4284952E+01 0.1655484E-01 0.1898246E+00 -0.2421774E+00 -0.5235276E-01
132 1.686272 0.818363 -1.552076 0.3041334E-01 0.1141543E+00 0.2808785E-01 0.1788797E+01 0.5060437E-01 0.2753401E-01 -0.2652944E-01 0.1004571E-02
133 1.686613 0.822281 1.543442 0.3025530E-01 0.1135395E+00 0.2765992E-01 0.1782933E+01 0.6082261E-01 0.2735798E-01 -0.2633108E-01 0.1026903E-02
134 1.987672 1.545636 -2.695628 0.1398654E+00 0.5528619E+00 0.1035075E+01 0.4697284E+01 0.2833221E-01 0.2003499E+00 -0.2624843E+00 -0.6213440E-01
135 1.985359 1.547145 2.692101 0.1374592E+00 0.5441761E+00 0.9969779E+00 0.4636215E+01 0.2679953E-01 0.1958176E+00 -0.2555911E+00 -0.5977355E-01
136 2.805710 -1.714700 0.857815 0.1433333E+00 0.5829782E+00 0.1126564E+01 0.4640227E+01 0.9860652E-02 0.2098777E+00 -0.2740108E+00 -0.6413312E-01
137 2.965030 -0.818377 1.974502 0.8575026E-01 0.3483982E+00 0.3569703E+00 0.3298093E+01 0.1516228E-02 0.1059435E+00 -0.1247873E+00 -0.1884389E-01
138 1.911118 -2.539354 -1.653966 0.2257215E+00 0.8574806E+00 0.2795766E+01 0.6724763E+01 0.1948781E-01 0.3831782E+00 -0.5519862E+00 -0.1688080E+00
139 2.832156 1.745728 -0.874721 0.1389223E+00 0.5821218E+00 0.1080273E+01 0.4411159E+01 0.1461835E-01 0.2040133E+00 -0.2624961E+00 -0.5848284E-01
140 2.830540 1.749850 0.873117 0.1424605E+00 0.5972537E+00 0.1140920E+01 0.4483443E+01 0.1464803E-01 0.2111153E+00 -0.2729172E+00 -0.6180190E-01
141 3.219230 2.346441 -2.239482 0.2377192E+00 0.8543004E+00 0.2999557E+01 0.7358282E+01 0.8254270E-02 0.4043077E+00 -0.5950403E+00 -0.1907326E+00
142 3.217673 2.350267 2.236972 0.2381528E+00 0.8547456E+00 0.3007574E+01 0.7376821E+01 0.7488211E-02 0.4051787E+00 -0.5966709E+00 -0.1914923E+00
143 2.800714 -1.724065 -0.864183 0.1302260E+00 0.5278622E+00 0.8997770E+00 0.4367726E+01 0.7722327E-02 0.1840419E+00 -0.2361183E+00 -0.5207637E-01
144 1.656357 -0.943331 1.520123 0.3550075E-01 0.1346315E+00 0.4251143E-01 0.1962738E+01 0.3353899E-01 0.3344885E-01 -0.3323982E-01 0.2090275E-03
145 -2.111194 -2.927930 1.684741 0.2334859E+00 0.8917955E+00 0.3017831E+01 0.6840938E+01 0.1036755E-01 0.4028292E+00 -0.5827094E+00 -0.1798803E+00
146 -2.112227 -2.913064 -1.689168 0.2318097E+00 0.8922108E+00 0.2987725E+01 0.6756137E+01 0.1199600E-01 0.3998642E+00 -0.5766758E+00 -0.1768115E+00
147 -1.981547 2.695157 1.516431 0.1089371E+00 0.4318757E+00 0.5899046E+00 0.3964733E+01 0.2206804E-01 0.1433240E+00 -0.1786790E+00 -0.3535502E-01
149 -0.828584 3.527283 -0.706842 0.1427048E+00 0.5591785E+00 0.1057569E+01 0.4802423E+01 0.5081906E-01 0.2050886E+00 -0.2703825E+00 -0.6529394E-01
150 -0.826105 3.531803 0.703833 0.1462469E+00 0.5715887E+00 0.1113360E+01 0.4894115E+01 0.5279296E-01 0.2118240E+00 -0.2807508E+00 -0.6892680E-01
151 1.996704 -1.542543 -2.690439 0.1164979E+00 0.4466790E+00 0.6714559E+00 0.4286940E+01 0.2550767E-01 0.1542334E+00 -0.1967971E+00 -0.4256368E-01
152 1.992531 -1.535092 2.686968 0.1270725E+00 0.4939649E+00 0.8310665E+00 0.4480602E+01 0.2084124E-01 0.1745467E+00 -0.2256021E+00 -0.5105544E-01
153 -0.567518 -0.678190 -3.205767 0.1480760E+00 0.6294076E+00 0.1252095E+01 0.4537559E+01 0.1941666E-01 0.2239002E+00 -0.2904485E+00 -0.6654828E-01
154 -0.570176 -0.669750 3.195560 0.1471890E+00 0.6266724E+00 0.1237818E+01 0.4511956E+01 0.1782725E-01 0.2222587E+00 -0.2878492E+00 -0.6559056E-01
155 0.067886 4.534969 -0.003010 0.2254392E+00 0.8076437E+00 0.2665201E+01 0.7124850E+01 0.8719783E-03 0.3743715E+00 -0.5468320E+00 -0.1724605E+00
156 -0.558880 0.712093 -3.212318 0.1415205E+00 0.5913916E+00 0.1116147E+01 0.4478201E+01 0.1021779E-01 0.2089140E+00 -0.2699801E+00 -0.6106613E-01
157 -0.561251 0.720681 3.224119 0.1435591E+00 0.5968096E+00 0.1145842E+01 0.4544594E+01 0.1257884E-01 0.2124790E+00 -0.2757556E+00 -0.6327659E-01
158 1.829225 2.376280 -1.558901 0.1352105E+00 0.5694090E+00 0.1016092E+01 0.4310616E+01 0.1075552E-01 0.1971725E+00 -0.2519927E+00 -0.5482024E-01
159 1.827318 2.384853 1.561864 0.1386303E+00 0.5831331E+00 0.1071788E+01 0.4388093E+01 0.1014607E-01 0.2038073E+00 -0.2618313E+00 -0.5802401E-01
160 -1.973423 2.693741 -1.504289 0.1201456E+00 0.4802135E+00 0.7452242E+00 0.4197831E+01 0.1783941E-01 0.1640296E+00 -0.2080057E+00 -0.4397617E-01
162 -0.055603 0.003111 4.472669 0.2387259E+00 0.8787304E+00 0.3081503E+01 0.7204274E+01 0.1352456E-02 0.4102307E+00 -0.6007788E+00 -0.1905481E+00
163 -0.052053 0.008276 -4.472626 0.2382797E+00 0.8797243E+00 0.3076416E+01 0.7173727E+01 0.1454358E-02 0.4095750E+00 -0.5992189E+00 -0.1896439E+00
164 0.464231 -0.032259 -2.357305 0.4760636E-01 0.1888877E+00 0.8938049E-01 0.2281312E+01 0.1254272E-01 0.4943593E-01 -0.5164994E-01 -0.2214012E-02
165 0.289239 -0.069426 -0.519776 0.1976601E+00 0.6625401E+00 0.2076668E+01 0.6975887E+01 0.2503178E-02 0.3029985E+00 -0.4403620E+00 -0.1373635E+00
166 0.290402 -0.069281 0.506705 0.1965189E+00 0.6506018E+00 0.2029563E+01 0.7035662E+01 0.3545132E-02 0.2991592E+00 -0.4356680E+00 -0.1365088E+00
167 1.915110 -2.547652 1.652569 0.2351358E+00 0.9029760E+00 0.3084379E+01 0.6835994E+01 0.1406925E-01 0.4076935E+00 -0.5896429E+00 -0.1819495E+00
168 -0.424748 0.466007 -0.008347 0.1971611E+00 0.6620376E+00 0.2054985E+01 0.6951832E+01 0.3465084E-02 0.3021052E+00 -0.4387010E+00 -0.1365958E+00
169 -1.817458 1.578958 2.378504 0.1293270E+00 0.5341444E+00 0.9006564E+00 0.4266806E+01 0.1026252E-01 0.1839862E+00 -0.2344363E+00 -0.5045008E-01
170 -0.465979 -0.569842 -0.004027 0.2039574E+00 0.7315982E+00 0.2342024E+01 0.6656406E+01 0.3660523E-01 0.3248420E+00 -0.4667844E+00 -0.1419424E+00
171 3.269698 -2.302886 2.219048 0.2308519E+00 0.8402872E+00 0.2845703E+01 0.7124283E+01 0.1665518E-01 0.3894830E+00 -0.5688942E+00 -0.1794112E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 115 1 13 2.403147 2.404569 29
2 157 1 24 1.931810 1.932293 23
3 154 1 26 1.918168 1.918538 23
4 114 1 33 1.944332 1.944888 23
5 112 1 39 1.924891 1.925468 23
6 162 1 41 1.745345 1.745350 22
7 166 2 13 1.572103 1.572119 19
8 170 2 14 1.553267 1.553363 21
9 165 2 15 1.569371 1.569418 19
10 168 2 16 1.570435 1.570453 21
11 164 3 15 2.389612 2.390986 27
12 153 3 23 1.916048 1.916443 23
13 156 3 25 1.936860 1.937306 23
14 111 3 34 1.919127 1.919691 23
15 116 3 40 1.950316 1.950909 25
16 163 3 43 1.745992 1.745998 21
17 129 4 16 2.503581 2.504688 29
18 130 4 22 1.947531 1.948120 26
19 131 4 27 1.941196 1.941789 25
20 150 4 35 1.911151 1.911796 23
21 149 4 38 1.920149 1.920807 23
22 155 4 44 1.740735 1.740753 23
23 144 5 13 2.515351 2.516376 29
24 136 5 18 1.932302 1.932776 24
25 167 5 28 1.751369 1.751407 21
26 137 5 29 2.148142 2.148639 25
27 152 5 39 1.989206 1.989771 23
28 171 5 45 1.758491 1.758527 23
29 132 6 15 2.586436 2.587442 29
30 139 6 20 1.942291 1.942687 23
31 158 6 27 1.955168 1.955672 25
32 98 6 31 1.845017 1.845398 23
33 134 6 40 1.949939 1.950489 27
34 141 6 46 1.747334 1.747343 21
35 74 7 16 2.426955 2.427993 27
36 106 7 19 1.823979 1.824353 22
37 77 7 25 1.943901 1.944267 26
38 54 7 32 1.946513 1.947012 23
39 160 7 38 2.012594 2.013163 25
40 57 7 47 1.752473 1.752486 22
41 69 8 14 2.371652 2.373340 27
42 128 8 17 2.220965 2.221438 26
43 70 8 26 1.960322 1.960743 25
44 102 8 30 1.943042 1.943667 24
45 145 8 37 1.753099 1.753107 21
46 104 8 48 1.759398 1.759419 22
47 67 9 14 2.383651 2.385334 27
48 101 9 19 2.186803 2.187169 25
49 66 9 23 1.961313 1.961743 25
50 100 9 30 1.951106 1.951693 23
51 146 9 36 1.755843 1.755856 21
52 103 9 49 1.759210 1.759231 22
53 75 10 16 2.477045 2.478032 31
54 107 10 17 1.812856 1.813298 22
55 169 10 24 1.949061 1.949539 23
56 56 10 32 1.968568 1.969283 23
57 147 10 35 2.030290 2.031046 24
58 59 10 50 1.743822 1.743847 23
59 133 11 13 2.589378 2.590370 29
60 140 11 20 1.932465 1.932862 23
61 159 11 22 1.945253 1.945766 24
62 99 11 29 1.854581 1.855001 22
63 135 11 33 1.956755 1.957310 25
64 142 11 51 1.746687 1.746694 23
65 125 12 15 2.526044 2.527163 29
66 143 12 18 1.946532 1.947109 26
67 138 12 21 1.740421 1.740507 22
68 97 12 31 2.176805 2.177585 29
69 151 12 34 2.002492 2.003247 23
70 127 12 42 1.750608 1.750657 24
71 87 21 28 2.984479 2.993544 34
72 81 21 36 3.213696 3.215655 35
73 85 28 37 3.235687 3.237791 35

Timing

Factor
Cpu 48162.86
System 384.71
Elapsed 49416.37


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