GENERAL INFO

Title: /AsMoW As01Mo09W03O40-0H-iso-120557670
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115944
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo9O40W3
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.05
Elapsed 3.14

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.60
System 0.05
Elapsed 2.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.33

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -361.4468 eV
Kinetic Energy 414.6338 eV
Coulomb (Steric+OrbInt) Energy -143.1542 eV
XC Energy -344.9366 eV
Solvation -10.3122 eV
Total Bonding Energy -445.2160 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000087366
Orthogonalized Fragments: 0.00055227007584
SCF: 0.00023107178300

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
0.50182818 1.77217858 0.57134994 1.92844216

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.17734522 3.36428638 3.73223261 0.08577623 -3.45827430 0.09156898

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.736254 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.860 41.081 225.253 315.195
Internal Energy (kcal.mol-1): 0.889 0.889 123.451 125.228
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.069 229.030
G (kJ.mol-1 // kcal.mol-1) -42823.6 // -10235.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.138381 -2.480378 2.662638
Mo 0.085772 2.450356 -2.672033
Mo -0.101043 2.466141 2.653637
Mo 2.458723 2.677829 -0.136356
Mo -2.458869 2.649234 0.106213
Mo -2.469812 -2.658675 -0.082821
Mo -2.681914 -0.138788 -2.469160
Mo 2.659983 -0.087627 2.463766
Mo 2.641992 0.113512 -2.468662
W -0.120139 -2.458208 -2.617800
W 2.468399 -2.619708 0.116375
W -2.622805 0.105044 2.455654
O 0.993830 -0.981380 0.968609
O -0.977080 -0.985958 -0.981746
O 0.972644 0.991865 -0.983380
O -0.976799 0.960344 0.985708
O -3.021340 -1.175013 1.115209
O 3.013751 -1.184126 -1.116967
O -2.995922 1.177217 -1.152362
O 3.017892 1.171831 1.144698
O 1.170916 -1.115978 -2.992755
O 1.177343 1.124263 3.029017
O -1.181132 1.145144 -3.036847
O -1.183272 -1.140704 2.986216
O -1.117896 3.014521 -1.174480
O -1.146354 -3.028688 1.177122
O 1.146551 3.002307 1.189310
O 1.117696 -2.993162 -1.168605
O 3.415537 -1.571885 1.507869
O -3.443945 -1.556936 -1.506757
O 3.426989 1.539524 -1.476101
O -3.412727 1.539219 1.479567
O 1.542255 -1.499650 3.434629
O 1.567552 1.513394 -3.420103
O -1.551511 1.482317 3.418257
O -1.541084 -1.475264 -3.427600
O -1.503867 -3.411933 -1.561926
O -1.481972 3.417538 1.549101
O 1.476259 -3.429865 1.541722
O 1.505842 3.443537 -1.550731
O -0.201480 -3.669277 3.851890
O 0.205050 -3.649017 -3.825805
O -0.214966 3.664602 -3.848752
O 0.209687 3.659148 3.846536
O 3.652741 -3.834310 -0.204058
O 3.666518 3.850862 0.199824
O -3.651486 3.841628 -0.212253
O -3.670363 -3.847500 0.218488
O -3.864717 0.196929 -3.667273
O -3.828661 -0.208083 3.651685
O 3.846111 0.214171 3.666890
O 3.836118 -0.209442 -3.657495
As 0.006525 -0.001522 -0.007700

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,+3 10
3,-1 82

CP type: (3,-3) Atom

CP # x y z rho
1 0.138381 -2.480378 2.662638 0.1240648E+06
2 0.085772 2.450356 -2.672033 0.1240647E+06
3 -0.101043 2.466141 2.653637 0.1240648E+06
4 2.458723 2.677829 -0.136356 0.1240648E+06
5 -2.458869 2.649234 0.106213 0.1240648E+06
6 -2.469812 -2.658675 -0.082821 0.1240648E+06
7 -2.681914 -0.138788 -2.469160 0.1240648E+06
8 2.659983 -0.087627 2.463766 0.1240647E+06
9 2.641992 0.113512 -2.468662 0.1240648E+06
10 -0.120139 -2.458208 -2.617800 0.4361414E+07
11 2.468399 -2.619708 0.116375 0.4361414E+07
12 -2.622805 0.105044 2.455654 0.4361414E+07
13 0.993830 -0.981380 0.968609 0.3190202E+03
14 -0.977080 -0.985958 -0.981746 0.3190228E+03
15 0.972644 0.991865 -0.983380 0.3190365E+03
16 -0.976799 0.960344 0.985708 0.3190223E+03
17 -3.021340 -1.175013 1.115209 0.3189418E+03
18 3.013751 -1.184126 -1.116967 0.3189578E+03
19 -2.995922 1.177217 -1.152362 0.3190266E+03
20 3.017892 1.171831 1.144698 0.3190651E+03
21 1.170916 -1.115978 -2.992755 0.3189403E+03
22 1.177343 1.124263 3.029017 0.3190313E+03
23 -1.181132 1.145144 -3.036847 0.3190651E+03
24 -1.183272 -1.140704 2.986216 0.3189558E+03
25 -1.117896 3.014521 -1.174480 0.3190302E+03
26 -1.146354 -3.028688 1.177122 0.3190524E+03
27 1.146551 3.002307 1.189310 0.3190233E+03
28 1.117696 -2.993162 -1.168605 0.3188838E+03
29 3.415537 -1.571885 1.507869 0.3190622E+03
30 -3.443945 -1.556936 -1.506757 0.3191398E+03
31 3.426989 1.539524 -1.476101 0.3191291E+03
32 -3.412727 1.539219 1.479567 0.3190504E+03
33 1.542255 -1.499650 3.434629 0.3191432E+03
34 1.567552 1.513394 -3.420103 0.3191248E+03
35 -1.551511 1.482317 3.418257 0.3190703E+03
36 -1.541084 -1.475264 -3.427600 0.3190456E+03
37 -1.503867 -3.411933 -1.561926 0.3190609E+03
38 -1.481972 3.417538 1.549101 0.3191261E+03
39 1.476259 -3.429865 1.541722 0.3190465E+03
40 1.505842 3.443537 -1.550731 0.3191544E+03
41 -0.201480 -3.669277 3.851890 0.3195438E+03
42 0.205050 -3.649017 -3.825805 0.3193940E+03
43 -0.214966 3.664602 -3.848752 0.3195377E+03
44 0.209687 3.659148 3.846536 0.3195458E+03
45 3.652741 -3.834310 -0.204058 0.3193987E+03
46 3.666518 3.850862 0.199824 0.3195406E+03
47 -3.651486 3.841628 -0.212253 0.3195409E+03
48 -3.670363 -3.847500 0.218488 0.3195399E+03
49 -3.864717 0.196929 -3.667273 0.3195377E+03
50 -3.828661 -0.208083 3.651685 0.3193954E+03
51 3.846111 0.214171 3.666890 0.3195419E+03
52 3.836118 -0.209442 -3.657495 0.3195456E+03
53 0.006525 -0.001522 -0.007700 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.666067 0.534157 -0.534862 0.8583630E-02 0.3331476E-01 0.9110864E-03 0.7443231E+00 -0.1478793E+01 0.6585666E-02 -0.4842642E-02 0.1743024E-02
56 -1.672223 -0.549639 0.510600 0.8753421E-02 0.3415577E-01 0.9333977E-03 0.7500877E+00 -0.1449202E+01 0.6760122E-02 -0.4981300E-02 0.1778822E-02
58 1.672326 -0.518558 -0.551804 0.8874542E-02 0.3426835E-01 0.9563544E-03 0.7649444E+00 -0.1469713E+01 0.6803616E-02 -0.5040144E-02 0.1763472E-02
60 0.527559 1.669572 0.548695 0.8558137E-02 0.3311901E-01 0.8998681E-03 0.7450198E+00 -0.1478480E+01 0.6547933E-02 -0.4816111E-02 0.1731821E-02
63 -2.907912 -0.180091 -0.190898 0.5324826E-02 0.2195849E-01 0.5328204E-03 0.5095496E+00 -0.2595253E+01 0.4125954E-02 -0.2762286E-02 0.1363668E-02
68 0.170868 2.903562 -0.158015 0.5246557E-02 0.2149706E-01 0.5261260E-03 0.5077984E+00 -0.3098953E+01 0.4037684E-02 -0.2701103E-02 0.1336581E-02
69 -1.753790 -1.762030 1.730407 0.1191145E-01 0.5946895E-01 0.2359568E-02 0.7198864E+00 -0.1253137E+01 0.1169528E-01 -0.8523320E-02 0.3171959E-02
72 0.527704 -1.657489 -0.535158 0.9264935E-02 0.3616406E-01 0.1053407E-02 0.7787653E+00 -0.1456969E+01 0.7200816E-02 -0.5360615E-02 0.1840200E-02
73 -2.179053 -1.419773 -1.067161 0.2591760E-01 0.1024529E+00 0.1391458E-01 0.1526675E+01 -0.3408324E+01 0.2359267E-01 -0.2157211E-01 0.2020564E-02
74 -2.903740 0.158373 0.132449 0.5351654E-02 0.2187644E-01 0.5500609E-03 0.5157626E+00 -0.3204878E+01 0.4116201E-02 -0.2763291E-02 0.1352910E-02
75 -1.737960 1.753698 -1.762884 0.1168927E-01 0.5802440E-01 0.2247241E-02 0.7150148E+00 -0.1250473E+01 0.1139941E-01 -0.8292726E-02 0.3106688E-02
77 -0.510441 -0.556532 1.659098 0.8812059E-02 0.3445024E-01 0.9607267E-03 0.7519979E+00 -0.1462616E+01 0.6821143E-02 -0.5029728E-02 0.1791415E-02
81 0.174322 0.188372 -2.904492 0.5371616E-02 0.2212974E-01 0.5462963E-03 0.5130327E+00 -0.2730969E+01 0.4161344E-02 -0.2790252E-02 0.1371092E-02
85 -0.518311 -1.687424 0.546500 0.8362623E-02 0.3234468E-01 0.8539430E-03 0.7340313E+00 -0.1472003E+01 0.6380030E-02 -0.4673890E-02 0.1706139E-02
87 -2.154356 1.429059 1.032362 0.2769983E-01 0.1104660E+00 0.1545986E-01 0.1581902E+01 -0.2821360E+01 0.2569210E-01 -0.2376770E-01 0.1924399E-02
88 -1.140982 1.296783 2.180829 0.2829896E-01 0.1156480E+00 0.1910059E-01 0.1565882E+01 -0.5994105E+01 0.2682014E-01 -0.2472827E-01 0.2091869E-02
98 -1.075871 2.158399 1.393420 0.2675686E-01 0.1072073E+00 0.1589432E-01 0.1538558E+01 -0.4386010E+01 0.2474058E-01 -0.2267934E-01 0.2061247E-02
100 -0.176850 -2.899583 -0.160211 0.5396565E-02 0.2231634E-01 0.5641698E-03 0.5126874E+00 -0.2985339E+01 0.4196111E-02 -0.2813137E-02 0.1382974E-02
101 -1.336950 -2.179253 -1.118491 0.2841394E-01 0.1154207E+00 0.1860955E-01 0.1579605E+01 -0.4769547E+01 0.2683341E-01 -0.2481165E-01 0.2021760E-02
102 -0.539593 1.671862 -0.521616 0.8684507E-02 0.3364590E-01 0.9245546E-03 0.7514895E+00 -0.1473126E+01 0.6661172E-02 -0.4910870E-02 0.1750302E-02
103 1.754833 1.740508 1.761204 0.1170133E-01 0.5822985E-01 0.2262313E-02 0.7137169E+00 -0.1250594E+01 0.1143663E-01 -0.8315790E-02 0.3120836E-02
104 -0.146927 0.137033 2.897930 0.5267293E-02 0.2168192E-01 0.5470022E-03 0.5067898E+00 -0.3628253E+01 0.4071494E-02 -0.2722508E-02 0.1348986E-02
105 -0.154429 2.906678 0.179253 0.5223619E-02 0.2156429E-01 0.5162809E-03 0.5025322E+00 -0.2630083E+01 0.4045579E-02 -0.2700086E-02 0.1345493E-02
108 -1.442353 -1.037379 -2.162210 0.2757550E-01 0.1097961E+00 0.1523187E-01 0.1579666E+01 -0.2794389E+01 0.2552607E-01 -0.2360311E-01 0.1922961E-02
110 -0.172594 -0.141405 -2.914084 0.5377957E-02 0.2199987E-01 0.5462792E-03 0.5170770E+00 -0.2855047E+01 0.4140629E-02 -0.2781291E-02 0.1359338E-02
111 1.681553 0.550426 0.516424 0.8548736E-02 0.3309265E-01 0.9007978E-03 0.7442488E+00 -0.1481734E+01 0.6541656E-02 -0.4810151E-02 0.1731505E-02
112 -0.552577 0.521680 -1.692002 0.8351480E-02 0.3232029E-01 0.8536076E-03 0.7329544E+00 -0.1473427E+01 0.6373770E-02 -0.4667466E-02 0.1706304E-02
118 1.388148 1.098462 -2.172671 0.2721508E-01 0.1095315E+00 0.1665273E-01 0.1549138E+01 -0.4514525E+01 0.2532522E-01 -0.2326757E-01 0.2057647E-02
119 0.547229 0.517552 1.680188 0.8481036E-02 0.3287544E-01 0.8760235E-03 0.7393041E+00 -0.1463904E+01 0.6491946E-02 -0.4765032E-02 0.1726914E-02
120 0.175965 -0.178955 2.908328 0.5228072E-02 0.2160283E-01 0.5137965E-03 0.5023485E+00 -0.2542872E+01 0.4052645E-02 -0.2704582E-02 0.1348063E-02
126 1.052093 2.185638 -1.431221 0.2631988E-01 0.1043220E+00 0.1416579E-01 0.1538310E+01 -0.3124800E+01 0.2407365E-01 -0.2206680E-01 0.2006853E-02
127 0.541673 -0.517447 -1.659235 0.9159855E-02 0.3534152E-01 0.1027555E-02 0.7818838E+00 -0.1482066E+01 0.7041628E-02 -0.5247874E-02 0.1793754E-02
131 1.049044 -2.163752 1.426166 0.2758844E-01 0.1100043E+00 0.1550407E-01 0.1577909E+01 -0.2941115E+01 0.2556642E-01 -0.2363176E-01 0.1934659E-02
134 0.149126 -2.908745 0.178406 0.5382032E-02 0.2214616E-01 0.5458853E-03 0.5143102E+00 -0.2676946E+01 0.4165610E-02 -0.2794680E-02 0.1370930E-02
140 1.745776 -1.729816 -1.735582 0.1207837E-01 0.6065461E-01 0.2445194E-02 0.7223762E+00 -0.1246672E+01 0.1193475E-01 -0.8705839E-02 0.3228907E-02
148 2.167183 1.398027 -1.080270 0.2714763E-01 0.1092425E+00 0.1645731E-01 0.1546826E+01 -0.4282107E+01 0.2524788E-01 -0.2318514E-01 0.2062745E-02
156 1.416940 -1.067014 2.171191 0.2621186E-01 0.1039690E+00 0.1443724E-01 0.1532989E+01 -0.3527054E+01 0.2396914E-01 -0.2194603E-01 0.2023109E-02
157 2.903613 -0.128652 0.135127 0.5330962E-02 0.2182492E-01 0.5848744E-03 0.5136531E+00 -0.7471659E+01 0.4104587E-02 -0.2752946E-02 0.1351642E-02
165 2.185528 -1.130959 1.326708 0.2845079E-01 0.1157168E+00 0.1879758E-01 0.1578971E+01 -0.4984812E+01 0.2689918E-01 -0.2486918E-01 0.2030006E-02
168 2.917580 0.187623 -0.171740 0.5237438E-02 0.2171541E-01 0.5003252E-03 0.5012372E+00 -0.2207872E+01 0.4072758E-02 -0.2716665E-02 0.1356093E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.322423 -0.005578 -0.020608 0.4641887E-02 0.1891855E-01 0.1698996E-03 0.4704892E+00 -0.3100332E+00 0.3523965E-02 -0.2318293E-02 0.1205672E-02
59 -1.111204 1.105611 -1.136201 0.5002573E-02 0.1935704E-01 0.1366174E-03 0.5209106E+00 -0.1093565E+00 0.3646311E-02 -0.2453361E-02 0.1192950E-02
80 0.028481 -0.023770 2.329600 0.4587844E-02 0.1877720E-01 0.1696363E-03 0.4648685E+00 -0.3214474E+00 0.3493238E-02 -0.2292177E-02 0.1201061E-02
84 -0.011248 -2.326966 0.024783 0.4699439E-02 0.1922731E-01 0.1762678E-03 0.4725394E+00 -0.3006386E+00 0.3583121E-02 -0.2359414E-02 0.1223707E-02
91 1.120901 1.111165 1.120389 0.4993116E-02 0.1933537E-01 0.1360307E-03 0.5198524E+00 -0.7690785E-01 0.3641377E-02 -0.2448910E-02 0.1192467E-02
94 -0.009951 2.329317 0.027330 0.4573129E-02 0.1863585E-01 0.1672753E-03 0.4658932E+00 -0.3292592E+00 0.3467738E-02 -0.2276514E-02 0.1191224E-02
106 -1.101190 -1.142842 1.094612 0.5066981E-02 0.1970486E-01 0.1411919E-03 0.5227436E+00 -0.1222943E+00 0.3713334E-02 -0.2500454E-02 0.1212880E-02
129 -0.021282 0.016675 -2.327825 0.4676313E-02 0.1902184E-01 0.1723282E-03 0.4737325E+00 -0.3154516E+00 0.3545777E-02 -0.2336093E-02 0.1209684E-02
147 1.130834 -1.097539 -1.112569 0.5352615E-02 0.2081040E-01 0.1558916E-03 0.5423454E+00 -0.7772883E-01 0.3938668E-02 -0.2674736E-02 0.1263932E-02
159 2.336736 0.037096 -0.022881 0.4614855E-02 0.1887009E-01 0.1717640E-03 0.4671280E+00 -0.3641992E+00 0.3512297E-02 -0.2307070E-02 0.1205227E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.759946 0.521779 1.684165 0.5007999E-01 0.2041413E+00 0.1029332E+00 0.2296798E+01 0.1639728E-01 0.5355985E-01 -0.5608438E-01 -0.2524528E-02
61 -2.041502 0.832562 2.948609 0.1262907E+00 0.4955864E+00 0.8229043E+00 0.4420241E+01 0.2176154E-01 0.1738732E+00 -0.2238498E+00 -0.4997662E-01
62 -3.065442 -0.892192 -1.949427 0.1593714E+00 0.6183358E+00 0.1336230E+01 0.5220827E+01 0.7269303E-01 0.2375653E+00 -0.3205467E+00 -0.8298136E-01
64 -2.908517 0.014673 -0.004914 0.5373306E-02 0.2151430E-01 0.6360449E-03 0.5279855E+00 0.3254665E+01 0.4059018E-02 -0.2739461E-02 0.1319557E-02
65 -3.275416 -0.063701 3.103280 0.2508122E+00 0.9185551E+00 0.3409068E+01 0.7483230E+01 0.1799691E-02 0.4394991E+00 -0.6493595E+00 -0.2098604E+00
66 -3.314335 0.040270 -3.110580 0.2400147E+00 0.8589915E+00 0.3051080E+01 0.7436251E+01 0.2428173E-02 0.4093184E+00 -0.6038890E+00 -0.1945706E+00
67 -2.961623 -2.065142 -0.827735 0.1044632E+00 0.4061908E+00 0.5307209E+00 0.3930870E+01 0.1796197E-01 0.1342269E+00 -0.1669062E+00 -0.3267924E-01
70 -3.097386 3.286923 -0.063411 0.2403587E+00 0.8598201E+00 0.3059843E+01 0.7446838E+01 0.1624086E-02 0.4100925E+00 -0.6052301E+00 -0.1951375E+00
71 -2.744798 -1.872150 0.545132 0.1178767E+00 0.4895710E+00 0.7374309E+00 0.3988816E+01 0.7044434E-02 0.1629622E+00 -0.2035316E+00 -0.4056944E-01
76 -2.817097 -0.580692 1.737607 0.1562913E+00 0.6551277E+00 0.1388043E+01 0.4769927E+01 0.1856068E-01 0.2393926E+00 -0.3150033E+00 -0.7561067E-01
78 -2.941094 2.049633 0.825741 0.1153018E+00 0.4478382E+00 0.6576716E+00 0.4202928E+01 0.2787900E-01 0.1530660E+00 -0.1941725E+00 -0.4110648E-01
79 -1.685998 1.769095 0.536250 0.4281985E-01 0.1795472E+00 0.7527298E-01 0.2011452E+01 0.1041700E-01 0.4497247E-01 -0.4505815E-01 -0.8567641E-04
82 -2.827332 0.560460 -1.770324 0.1499033E+00 0.6239078E+00 0.1238841E+01 0.4672091E+01 0.2886317E-01 0.2254411E+00 -0.2949052E+00 -0.6946412E-01
83 -3.025184 0.870838 1.924783 0.1570624E+00 0.6156431E+00 0.1322287E+01 0.5117655E+01 0.5374919E-01 0.2338842E+00 -0.3138577E+00 -0.7997345E-01
86 -1.948896 -3.034297 -0.866752 0.1424705E+00 0.5540857E+00 0.1047690E+01 0.4833310E+01 0.6056077E-01 0.2039338E+00 -0.2693461E+00 -0.6541236E-01
89 -2.725217 1.869302 -0.552581 0.1109830E+00 0.4596562E+00 0.6445803E+00 0.3842444E+01 0.1049067E-01 0.1502012E+00 -0.1854883E+00 -0.3528713E-01
90 2.908141 -0.075432 0.083362 0.5332185E-02 0.2160734E-01 0.6179278E-03 0.5190238E+00 0.7146909E+01 0.4068504E-02 -0.2735172E-02 0.1333332E-02
92 -1.690966 -1.787428 -0.523512 0.4257672E-01 0.1779745E+00 0.7410783E-01 0.2010060E+01 0.2414285E-01 0.4456823E-01 -0.4464283E-01 -0.7460142E-04
93 -2.065494 -0.838094 -2.954487 0.1169360E+00 0.4516503E+00 0.6751655E+00 0.4266365E+01 0.2693733E-01 0.1555628E+00 -0.1982129E+00 -0.4265018E-01
95 -1.747051 2.821397 -0.575046 0.1492054E+00 0.6219711E+00 0.1228646E+01 0.4650332E+01 0.2662148E-01 0.2241774E+00 -0.2928619E+00 -0.6868457E-01
96 -1.931433 3.034353 0.871135 0.1484161E+00 0.5767907E+00 0.1146127E+01 0.4970462E+01 0.6450468E-01 0.2155866E+00 -0.2869756E+00 -0.7138894E-01
97 -1.888858 0.531459 -2.751919 0.9915638E-01 0.4100702E+00 0.5036434E+00 0.3569626E+01 0.1369000E-01 0.1293366E+00 -0.1561556E+00 -0.2681904E-01
99 -1.766093 -2.834694 0.587911 0.1592182E+00 0.6648580E+00 0.1416128E+01 0.4847735E+01 0.3407792E-01 0.2451036E+00 -0.3239928E+00 -0.7888914E-01
107 -0.879334 -1.924019 -3.030314 0.1561936E+00 0.6126201E+00 0.1306975E+01 0.5095583E+01 0.5521343E-01 0.2321724E+00 -0.3111897E+00 -0.7901735E-01
109 -1.853709 -0.554226 2.722441 0.1276079E+00 0.5345664E+00 0.8964575E+00 0.4169405E+01 0.1366947E-01 0.1819621E+00 -0.2302825E+00 -0.4832047E-01
113 -0.026396 0.018436 2.904801 0.5280539E-02 0.2128585E-01 0.6165419E-03 0.5183853E+00 0.3633286E+01 0.4007402E-02 -0.2693343E-02 0.1314059E-02
114 -0.851223 -2.946980 -2.043945 0.1290115E+00 0.5048440E+00 0.8602684E+00 0.4496105E+01 0.2333103E-01 0.1787170E+00 -0.2312230E+00 -0.5250598E-01
115 -0.589532 1.756358 -2.845355 0.1629858E+00 0.6789208E+00 0.1486894E+01 0.4936021E+01 0.3565134E-01 0.2527854E+00 -0.3358407E+00 -0.8305525E-01
116 -0.529172 1.680895 1.784190 0.4292222E-01 0.1800329E+00 0.7571765E-01 0.2014025E+01 0.1626682E-01 0.4511343E-01 -0.4521864E-01 -0.1052054E-03
117 -0.869503 1.934782 3.036025 0.1453050E+00 0.5674605E+00 0.1098244E+01 0.4876917E+01 0.6294246E-01 0.2098875E+00 -0.2779098E+00 -0.6802236E-01
121 -0.537639 -1.685637 -1.759978 0.5076860E-01 0.2069947E+00 0.1063012E+00 0.2317284E+01 0.1380739E-01 0.5448519E-01 -0.5722169E-01 -0.2736504E-02
122 -0.562050 -1.770134 2.813680 0.1416806E+00 0.5946498E+00 0.1106300E+01 0.4462063E+01 0.2160375E-01 0.2096652E+00 -0.2706679E+00 -0.6100273E-01
123 -0.824859 2.947183 2.057600 0.1151209E+00 0.4463742E+00 0.6553348E+00 0.4205693E+01 0.2875612E-01 0.1526171E+00 -0.1936406E+00 -0.4102353E-01
124 -0.543950 2.731847 -1.878199 0.1132666E+00 0.4660142E+00 0.6703495E+00 0.3920881E+01 0.9513193E-02 0.1538018E+00 -0.1911001E+00 -0.3729825E-01
125 0.519150 1.688682 -1.791463 0.4397497E-01 0.1837441E+00 0.8015045E-01 0.2054672E+01 0.2071559E-01 0.4635459E-01 -0.4677316E-01 -0.4185663E-03
128 -0.466377 -0.475938 -0.477206 0.1857781E+00 0.5099774E+00 0.1359830E+01 0.8173091E+01 0.2933094E-02 0.2586667E+00 -0.3898391E+00 -0.1311724E+00
130 -0.467379 0.460807 0.471245 0.1865329E+00 0.5144790E+00 0.1380969E+01 0.8156514E+01 0.3029042E-02 0.2605946E+00 -0.3925695E+00 -0.1319749E+00
132 0.055084 -3.102935 -3.271568 0.2507186E+00 0.9193960E+00 0.3409030E+01 0.7471734E+01 0.2069465E-02 0.4394611E+00 -0.6490731E+00 -0.2096121E+00
133 -0.026216 -2.908227 -0.004268 0.5424389E-02 0.2182082E-01 0.6543601E-03 0.5288432E+00 0.3126025E+01 0.4117627E-02 -0.2780051E-02 0.1337577E-02
135 -0.042858 -3.116880 3.298626 0.2407530E+00 0.8607430E+00 0.3069051E+01 0.7459205E+01 0.8767747E-03 0.4109763E+00 -0.6067668E+00 -0.1957905E+00
136 0.534863 -2.727715 -1.844407 0.1264651E+00 0.5310295E+00 0.8814477E+00 0.4134715E+01 0.1337870E-01 0.1799906E+00 -0.2272238E+00 -0.4723319E-01
137 0.839331 -2.961252 2.056429 0.1211108E+00 0.4689113E+00 0.7316092E+00 0.4356732E+01 0.3035522E-01 0.1632736E+00 -0.2093194E+00 -0.4604576E-01
138 0.570206 -1.739049 -2.799975 0.1547891E+00 0.6493432E+00 0.1359041E+01 0.4735578E+01 0.1698740E-01 0.2363495E+00 -0.3103632E+00 -0.7401370E-01
139 0.556090 -1.699414 1.779436 0.4222051E-01 0.1773658E+00 0.7292394E-01 0.1988913E+01 0.1013853E-01 0.4425952E-01 -0.4417758E-01 0.8193761E-04
141 0.578812 1.753675 2.831249 0.1487775E+00 0.6212244E+00 0.1223696E+01 0.4633686E+01 0.2744524E-01 0.2234773E+00 -0.2916486E+00 -0.6817125E-01
142 0.552617 2.732105 1.877339 0.1144811E+00 0.4750100E+00 0.6910406E+00 0.3915614E+01 0.7969298E-02 0.1566665E+00 -0.1945805E+00 -0.3791398E-01
143 0.827172 2.952221 -2.068524 0.1002590E+00 0.3890915E+00 0.4838719E+00 0.3832069E+01 0.1642787E-01 0.1269747E+00 -0.1566764E+00 -0.2970178E-01
144 0.064411 3.104852 3.291657 0.2408499E+00 0.8615672E+00 0.3073425E+01 0.7457070E+01 0.1872232E-02 0.4112931E+00 -0.6071945E+00 -0.1959013E+00
145 -0.074100 3.100582 -3.301126 0.2395917E+00 0.8600420E+00 0.3046796E+01 0.7405363E+01 0.2695723E-02 0.4087121E+00 -0.6024137E+00 -0.1937016E+00
146 0.029400 2.907572 -0.010652 0.5269318E-02 0.2114012E-01 0.6128794E-03 0.5201115E+00 0.3188505E+01 0.3981487E-02 -0.2677945E-02 0.1303542E-02
149 0.482413 -0.473799 0.461448 0.1854293E+00 0.5087185E+00 0.1353564E+01 0.8167697E+01 0.2579996E-02 0.2579139E+00 -0.3886481E+00 -0.1307342E+00
150 0.471900 0.477240 -0.477812 0.1875021E+00 0.5163678E+00 0.1390913E+01 0.8197178E+01 0.4168650E-03 0.2624262E+00 -0.3957605E+00 -0.1333343E+00
151 0.872040 1.945053 -3.046011 0.1479199E+00 0.5718796E+00 0.1132837E+01 0.4985244E+01 0.6458688E-01 0.2141032E+00 -0.2852366E+00 -0.7113335E-01
152 1.694728 -1.760738 0.531639 0.5061320E-01 0.2061811E+00 0.1054191E+00 0.2314572E+01 0.1378717E-01 0.5424772E-01 -0.5695017E-01 -0.2702451E-02
153 2.742589 -1.852594 -0.537280 0.1299329E+00 0.5425732E+00 0.9296628E+00 0.4233373E+01 0.1187543E-01 0.1861336E+00 -0.2366240E+00 -0.5049035E-01
154 0.883871 -1.950457 3.051226 0.1582502E+00 0.6156399E+00 0.1318629E+01 0.5182349E+01 0.7250129E-01 0.2355425E+00 -0.3171751E+00 -0.8163254E-01
155 1.862613 -0.532078 -2.727902 0.1171652E+00 0.4884965E+00 0.7290024E+00 0.3957457E+01 0.3951581E-02 0.1619663E+00 -0.2018084E+00 -0.3984212E-01
158 1.791507 -0.525475 1.684041 0.4311395E-01 0.1801744E+00 0.7631134E-01 0.2027448E+01 0.1880819E-01 0.4524966E-01 -0.4545572E-01 -0.2060624E-03
160 -0.005178 0.017712 -2.913407 0.5411355E-02 0.2165499E-01 0.6468756E-03 0.5307605E+00 0.3043108E+01 0.4088065E-02 -0.2762383E-02 0.1325682E-02
161 1.771598 0.541878 -1.693089 0.4408486E-01 0.1846513E+00 0.8054025E-01 0.2053099E+01 0.1602893E-01 0.4657136E-01 -0.4697989E-01 -0.4085298E-03
162 1.929488 -3.032162 0.877237 0.1529380E+00 0.6009015E+00 0.1250450E+01 0.5015745E+01 0.5147229E-01 0.2257323E+00 -0.3012392E+00 -0.7550691E-01
163 2.061162 0.846650 -2.950245 0.1160700E+00 0.4491637E+00 0.6671534E+00 0.4237165E+01 0.2967287E-01 0.1541598E+00 -0.1960287E+00 -0.4186888E-01
164 1.683629 1.797611 -0.548374 0.4380711E-01 0.1841731E+00 0.7985958E-01 0.2036861E+01 0.1231022E-01 0.4632613E-01 -0.4660900E-01 -0.2828657E-03
166 1.943812 3.063560 -0.888224 0.1619946E+00 0.6276181E+00 0.1383618E+01 0.5285489E+01 0.7496570E-01 0.2428225E+00 -0.3287406E+00 -0.8591801E-01
167 1.762292 2.828877 0.567550 0.1478477E+00 0.6157361E+00 0.1204871E+01 0.4626396E+01 0.2668390E-01 0.2213160E+00 -0.2886979E+00 -0.6738195E-01
169 1.873741 0.546677 2.745703 0.1148407E+00 0.4731036E+00 0.6918396E+00 0.3951998E+01 0.1012954E-01 0.1567549E+00 -0.1952340E+00 -0.3847904E-01
170 2.829741 0.583264 1.762262 0.1616386E+00 0.6737147E+00 0.1460484E+01 0.4905827E+01 0.3466212E-01 0.2499994E+00 -0.3315702E+00 -0.8157076E-01
171 2.949733 2.063411 -0.836828 0.1155980E+00 0.4444079E+00 0.6573812E+00 0.4253519E+01 0.2602706E-01 0.1528304E+00 -0.1945588E+00 -0.4172841E-01
172 3.109657 -3.277091 -0.056300 0.2511918E+00 0.9209117E+00 0.3422161E+01 0.7482917E+01 0.1668524E-02 0.4406147E+00 -0.6510015E+00 -0.2103868E+00
173 1.745071 -2.801739 -0.570349 0.1538889E+00 0.6497909E+00 0.1351708E+01 0.4686533E+01 0.1511117E-01 0.2351846E+00 -0.3079215E+00 -0.7273687E-01
174 2.736877 1.881985 0.532493 0.9928828E-01 0.4105882E+00 0.5047851E+00 0.3573030E+01 0.1347838E-01 0.1295582E+00 -0.1564693E+00 -0.2691114E-01
175 2.953462 -2.050126 0.851831 0.1295845E+00 0.5081020E+00 0.8702444E+00 0.4500397E+01 0.2482282E-01 0.1799612E+00 -0.2328969E+00 -0.5293570E-01
176 3.037172 -0.874121 1.948175 0.1425036E+00 0.5539454E+00 0.1048237E+01 0.4836406E+01 0.5930697E-01 0.2039536E+00 -0.2694208E+00 -0.6546725E-01
177 2.818678 -0.574013 -1.751482 0.1414104E+00 0.5955416E+00 0.1105378E+01 0.4441228E+01 0.2062285E-01 0.2094626E+00 -0.2700398E+00 -0.6057720E-01
178 3.035153 0.870142 -1.932973 0.1475964E+00 0.5751067E+00 0.1134563E+01 0.4939215E+01 0.6776813E-01 0.2142084E+00 -0.2846402E+00 -0.7043175E-01
179 -1.792835 -0.552150 -1.694319 0.4239165E-01 0.1783150E+00 0.7387977E-01 0.1991709E+01 0.8496335E-02 0.4451715E-01 -0.4445555E-01 0.6160011E-04
180 -3.112629 -3.294515 0.077391 0.2403955E+00 0.8592359E+00 0.3058808E+01 0.7453803E+01 0.2513797E-02 0.4100633E+00 -0.6053176E+00 -0.1952543E+00
181 -0.533600 -2.752094 1.877042 0.1032215E+00 0.4269616E+00 0.5496262E+00 0.3665848E+01 0.1290114E-01 0.1363760E+00 -0.1660115E+00 -0.2963555E-01
182 2.058162 -0.826275 2.953927 0.1048503E+00 0.4070177E+00 0.5342009E+00 0.3947144E+01 0.1795911E-01 0.1347762E+00 -0.1677979E+00 -0.3302175E-01
183 3.105362 3.304910 0.042851 0.2398716E+00 0.8616960E+00 0.3055965E+01 0.7405549E+01 0.1644387E-02 0.4095048E+00 -0.6035857E+00 -0.1940808E+00
184 3.294346 0.072916 3.107962 0.2403761E+00 0.8604319E+00 0.3061339E+01 0.7442441E+01 0.3839713E-02 0.4102267E+00 -0.6053455E+00 -0.1951188E+00
185 3.280602 -0.058291 -3.105121 0.2406712E+00 0.8635900E+00 0.3076054E+01 0.7430406E+01 0.5159025E-03 0.4112994E+00 -0.6067012E+00 -0.1954019E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 139 1 13 2.418372 2.419992 32
2 122 1 24 1.909501 1.910091 27
3 181 1 26 2.039103 2.039613 24
4 154 1 33 1.878472 1.879169 27
5 137 1 39 1.986931 1.987806 29
6 135 1 41 1.715607 1.715624 25
7 121 2 14 2.361894 2.363628 30
8 138 2 21 1.899736 1.900211 27
9 136 2 28 1.979540 1.979874 27
10 107 2 36 1.908151 1.908817 27
11 114 2 37 1.984733 1.985393 28
12 132 2 42 1.727151 1.727156 23
13 125 3 15 2.401101 2.402976 30
14 115 3 23 1.855185 1.855762 25
15 124 3 25 2.002440 2.003059 26
16 151 3 34 1.906090 1.906879 26
17 143 3 40 2.064056 2.064839 28
18 145 3 43 1.717413 1.717429 23
19 116 4 16 2.411713 2.413329 30
20 141 4 22 1.890983 1.891623 27
21 142 4 27 1.997052 1.997676 29
22 117 4 35 1.912175 1.912983 27
23 123 4 38 2.008014 2.008857 28
24 144 4 44 1.715468 1.715482 24
25 152 5 13 2.363213 2.364939 30
26 153 5 18 1.969629 1.970019 27
27 173 5 28 1.901326 1.901754 25
28 175 5 29 1.982740 1.983406 25
29 162 5 39 1.916327 1.917001 26
30 172 5 45 1.726442 1.726447 22
31 164 6 15 2.401740 2.403678 32
32 174 6 20 2.054702 2.055196 26
33 167 6 27 1.893271 1.893894 28
34 171 6 31 2.007036 2.007854 26
35 166 6 40 1.869424 1.870101 25
36 183 6 46 1.716913 1.716929 23
37 79 7 16 2.412964 2.414555 31
38 89 7 19 2.009794 2.010395 27
39 95 7 25 1.889925 1.890572 28
40 78 7 32 2.007008 2.007879 27
41 96 7 38 1.904349 1.905118 29
42 70 7 47 1.716263 1.716279 24
43 92 8 14 2.415429 2.417022 30
44 71 8 17 1.985123 1.985646 27
45 99 8 26 1.864379 1.864957 27
46 67 8 30 2.047036 2.047827 27
47 86 8 37 1.920468 1.921312 28
48 180 8 48 1.716221 1.716233 22
49 179 9 14 2.415896 2.417482 27
50 82 9 19 1.887969 1.888601 27
51 97 9 23 2.055017 2.055500 27
52 62 9 30 1.875647 1.876325 24
53 93 9 36 2.001566 2.002495 27
54 66 9 49 1.716743 1.716759 23
55 57 10 16 2.366774 2.368544 30
56 76 10 17 1.895829 1.896323 28
57 109 10 24 1.976269 1.976653 26
58 83 10 32 1.906194 1.906844 27
59 61 10 35 1.992776 1.993432 28
60 65 10 50 1.727029 1.727034 22
61 158 11 13 2.410467 2.412063 30
62 170 11 20 1.858568 1.859139 25
63 169 11 22 1.996599 1.997186 27
64 176 11 29 1.920319 1.921132 25
65 182 11 33 2.045898 2.046685 26
66 184 11 51 1.716244 1.716256 24
67 161 12 15 2.400894 2.402760 30
68 177 12 18 1.910275 1.910841 25
69 155 12 21 1.987557 1.988135 28
70 178 12 31 1.906543 1.907362 26
71 163 12 34 2.004827 2.005645 27
72 185 12 52 1.715681 1.715696 23
73 149 13 53 1.699433 1.699435 21
74 128 14 53 1.698635 1.698639 24
75 150 15 53 1.694743 1.694745 24
76 130 16 53 1.696753 1.696758 26
77 64 17 19 3.267340 3.276303 35
78 90 18 20 3.265835 3.282604 35
79 160 21 23 3.262936 3.272147 35
80 113 22 24 3.271760 3.281378 35
81 146 25 27 3.273434 3.282593 35
82 133 26 28 3.260309 3.269471 35

Timing

Factor
Cpu 231049.55
System 572.29
Elapsed 232711.05


Report data Creative Commons License
This HTML file Creative Commons License