GENERAL INFO

Title: /PW P01W12O40-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115498
Program: ADF 2019
Author: Buils, Jordi
Formula: HO40PW12
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: -2
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.32
System 0.02
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.53
System 0.03
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -428.1603 eV
Kinetic Energy 406.2882 eV
Coulomb (Steric+OrbInt) Energy -44.4682 eV
XC Energy -391.9809 eV
Solvation -5.1126 eV
Total Bonding Energy -463.4338 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066406
Orthogonalized Fragments: 0.00055180223584
SCF: 0.00037882098631

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
-8.35873361 6.97712139 -1.98950277 11.06827772

Quadrupole moment

XX YY ZZ XY XZ YZ
15.99276984 -34.71385745 10.82190214 3.83970709 -7.68971801 -19.83247692

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.112541 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.734 41.944 228.588 320.266
Internal Energy (kcal.mol-1): 0.889 0.889 132.532 134.310
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.468 228.430
G (kJ.mol-1 // kcal.mol-1) -44549.6 // -10647.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.088348 -2.542566 2.547508
W -0.079639 -2.562501 -2.545510
W 0.136511 2.537883 -2.571173
W -0.072481 2.543613 2.561099
W 2.553604 -2.562153 0.103177
W 2.554569 2.549453 -0.097980
W -2.490782 2.507593 0.086996
W -2.553750 -2.536887 -0.100517
W -2.515262 -0.123108 -2.584437
W -2.554272 0.093178 2.555277
W 2.556502 -0.099790 2.547560
W 2.564699 0.080147 -2.542678
O 0.873699 -0.871489 0.902361
O -0.897529 -0.889970 -0.918069
O 0.903743 0.902946 -0.914065
O -0.920187 0.929776 0.851719
O -3.022584 -1.155949 1.167287
O 3.019333 -1.182168 -1.168187
O -2.977805 1.178613 -1.135997
O 3.012681 1.170108 1.172001
O 1.167933 -1.169545 -3.016209
O 1.177078 1.183354 3.033337
O -1.160073 1.172543 -3.007726
O -1.182377 -1.160233 3.024795
O -1.143157 3.000183 -1.147740
O -1.177235 -3.002710 1.165527
O 1.165993 3.017768 1.164638
O 1.173178 -3.026529 -1.170023
O 3.376319 -1.497489 1.494115
O -3.375658 -1.469696 -1.500637
O 3.382673 1.488323 -1.496095
O -3.360569 1.507392 1.473561
O 1.484915 -1.484281 3.374283
O 1.510402 1.491886 -3.398120
O -1.492137 1.503776 3.361649
O -1.493575 -1.501738 -3.409515
O -1.499383 -3.365685 -1.504384
O -1.499171 3.361468 1.460759
O 1.485806 -3.373887 1.493960
O 1.506875 3.381897 -1.502677
O -0.201112 -3.740313 3.744868
O 0.208079 -3.761325 -3.741892
O -0.180363 3.745955 -3.750703
O 0.188536 3.762784 3.741650
O 3.749328 -3.762539 -0.178217
O 3.754712 3.744325 0.192581
O -3.764626 3.818289 -0.209063
O -3.755903 -3.731939 0.180828
O -3.731570 0.210688 -3.750232
O -3.763492 -0.172625 3.745507
O 3.756181 0.182222 3.744462
O 3.762329 -0.212530 -3.739338
P -0.002797 0.010909 -0.022857
H -4.396423 3.796530 -0.961117

Total CPs

Type CP Number
3,-3 54
3,+1 36
3,+3 14
3,-1 77

CP type: (3,-3) Atom

CP # x y z rho
1 0.088348 -2.542566 2.547508 0.4361414E+07
2 -0.079639 -2.562501 -2.545510 0.4361414E+07
3 0.136511 2.537883 -2.571173 0.4361414E+07
4 -0.072481 2.543613 2.561099 0.4361414E+07
5 2.553604 -2.562153 0.103177 0.4361414E+07
6 2.554569 2.549453 -0.097980 0.4361414E+07
7 -2.490782 2.507593 0.086996 0.4361414E+07
8 -2.553750 -2.536887 -0.100517 0.4361414E+07
9 -2.515262 -0.123108 -2.584437 0.4361414E+07
10 -2.554272 0.093178 2.555277 0.4361414E+07
11 2.556502 -0.099790 2.547560 0.4361414E+07
12 2.564699 0.080147 -2.542678 0.4361414E+07
13 0.873699 -0.871489 0.902361 0.3187850E+03
14 -0.897529 -0.889970 -0.918069 0.3187788E+03
15 0.903743 0.902946 -0.914065 0.3187786E+03
16 -0.920187 0.929776 0.851719 0.3187750E+03
17 -3.022584 -1.155949 1.167287 0.3188754E+03
18 3.019333 -1.182168 -1.168187 0.3188736E+03
19 -2.977805 1.178613 -1.135997 0.3189468E+03
20 3.012681 1.170108 1.172001 0.3188745E+03
21 1.167933 -1.169545 -3.016209 0.3188756E+03
22 1.177078 1.183354 3.033337 0.3188773E+03
23 -1.160073 1.172543 -3.007726 0.3188711E+03
24 -1.182377 -1.160233 3.024795 0.3188761E+03
25 -1.143157 3.000183 -1.147740 0.3189151E+03
26 -1.177235 -3.002710 1.165527 0.3188742E+03
27 1.165993 3.017768 1.164638 0.3188759E+03
28 1.173178 -3.026529 -1.170023 0.3188733E+03
29 3.376319 -1.497489 1.494115 0.3189737E+03
30 -3.375658 -1.469696 -1.500637 0.3189795E+03
31 3.382673 1.488323 -1.496095 0.3189766E+03
32 -3.360569 1.507392 1.473561 0.3190000E+03
33 1.484915 -1.484281 3.374283 0.3189763E+03
34 1.510402 1.491886 -3.398120 0.3189821E+03
35 -1.492137 1.503776 3.361649 0.3189717E+03
36 -1.493575 -1.501738 -3.409515 0.3189843E+03
37 -1.499383 -3.365685 -1.504384 0.3189761E+03
38 -1.499171 3.361468 1.460759 0.3190177E+03
39 1.485806 -3.373887 1.493960 0.3189747E+03
40 1.506875 3.381897 -1.502677 0.3189804E+03
41 -0.201112 -3.740313 3.744868 0.3194338E+03
42 0.208079 -3.761325 -3.741892 0.3194356E+03
43 -0.180363 3.745955 -3.750703 0.3194396E+03
44 0.188536 3.762784 3.741650 0.3194440E+03
45 3.749328 -3.762539 -0.178217 0.3194368E+03
46 3.754712 3.744325 0.192581 0.3194331E+03
47 -3.764626 3.818289 -0.209063 0.3186977E+03
48 -3.755903 -3.731939 0.180828 0.3194331E+03
49 -3.731570 0.210688 -3.750232 0.3194439E+03
50 -3.763492 -0.172625 3.745507 0.3194399E+03
51 3.756181 0.182222 3.744462 0.3194351E+03
52 3.762329 -0.212530 -3.739338 0.3194343E+03
53 -0.002797 0.010909 -0.022857 0.2439501E+04
54 -4.396423 3.796530 -0.961117 0.4412602E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.899653 -0.121587 -0.125838 0.5118459E-02 0.2146445E-01 0.5183766E-03 0.4880437E+00 -0.2819617E+01 0.4013891E-02 -0.2661670E-02 0.1352221E-02
56 -1.728652 1.748245 -1.751285 0.1271300E-01 0.6461062E-01 0.2795614E-02 0.7385661E+00 -0.1258934E+01 0.1275674E-01 -0.9360820E-02 0.3395918E-02
58 -1.671439 0.513703 -0.582864 0.9390293E-02 0.4055628E-01 0.1294625E-02 0.7101557E+00 -0.1430072E+01 0.7959434E-02 -0.5779797E-02 0.2179637E-02
60 -1.209314 1.171969 2.080713 0.2465414E-01 0.9900310E-01 0.1421503E-01 0.1453608E+01 -0.8176553E+01 0.2249684E-01 -0.2024290E-01 0.2253936E-02
62 -1.978048 1.988348 1.986469 0.1295999E-01 0.6275160E-01 0.2324774E-02 0.7852283E+00 -0.1155543E+01 0.1251170E-01 -0.9335494E-02 0.3176203E-02
65 0.543767 -0.534840 -1.692735 0.8871733E-02 0.3703627E-01 0.1094991E-02 0.7074027E+00 -0.1446005E+01 0.7264360E-02 -0.5269652E-02 0.1994708E-02
66 1.756863 -1.763054 -1.755261 0.1245519E-01 0.6315651E-01 0.2654356E-02 0.7302069E+00 -0.1243888E+01 0.1244764E-01 -0.9106152E-02 0.3341488E-02
67 -0.554171 -1.670228 0.528537 0.8649206E-02 0.3602177E-01 0.1031366E-02 0.6971751E+00 -0.1441286E+01 0.7050023E-02 -0.5094604E-02 0.1955419E-02
69 -0.582635 -0.498973 1.676155 0.8318790E-02 0.3435278E-01 0.9302558E-03 0.6850962E+00 -0.1431767E+01 0.6706087E-02 -0.4823978E-02 0.1882108E-02
70 0.038713 -0.029828 2.910345 0.4829902E-02 0.1974727E-01 0.4808667E-03 0.4815817E+00 -0.7610598E+01 0.3687459E-02 -0.2438100E-02 0.1249359E-02
73 -1.693360 -0.526879 0.520685 0.8565957E-02 0.3545930E-01 0.1001938E-02 0.6969092E+00 -0.1444062E+01 0.6939546E-02 -0.5014267E-02 0.1925279E-02
74 2.115504 1.191801 -1.174958 0.2574881E-01 0.1048833E+00 0.1591449E-01 0.1475147E+01 -0.8207329E+01 0.2392715E-01 -0.2163347E-01 0.2293678E-02
75 -0.530575 0.546290 -1.690727 0.9057795E-02 0.3796165E-01 0.1154036E-02 0.7144506E+00 -0.1449885E+01 0.7457013E-02 -0.5423614E-02 0.2033399E-02
76 1.679616 0.552491 0.533064 0.8661154E-02 0.3611332E-01 0.1037011E-02 0.6970095E+00 -0.1441697E+01 0.7067692E-02 -0.5107054E-02 0.1960638E-02
78 0.154100 2.905033 -0.138144 0.5258906E-02 0.2198306E-01 0.5463809E-03 0.4985217E+00 -0.2884074E+01 0.4120469E-02 -0.2745174E-02 0.1375295E-02
81 1.217243 -2.091452 1.128844 0.2444975E-01 0.9779971E-01 0.1357328E-01 0.1451219E+01 -0.6226827E+01 0.2221365E-01 -0.1997738E-01 0.2236274E-02
82 0.537480 1.693669 0.520685 0.8707301E-02 0.3616742E-01 0.1043165E-02 0.7021581E+00 -0.1444936E+01 0.7086038E-02 -0.5130222E-02 0.1955816E-02
83 1.988703 -1.991000 1.993338 0.1270413E-01 0.6035779E-01 0.2192974E-02 0.7896867E+00 -0.1165424E+01 0.1204562E-01 -0.9001795E-02 0.3043826E-02
85 0.549544 -1.681542 -0.541942 0.8444017E-02 0.3487188E-01 0.9731113E-03 0.6919154E+00 -0.1448409E+01 0.6817329E-02 -0.4916689E-02 0.1900640E-02
86 1.998314 1.981951 -1.996635 0.1268167E-01 0.6001189E-01 0.2118800E-02 0.7918992E+00 -0.1150189E+01 0.1198212E-01 -0.8961271E-02 0.3020850E-02
88 1.755660 1.758298 1.760245 0.1245533E-01 0.6310223E-01 0.2650509E-02 0.7308481E+00 -0.1245834E+01 0.1243863E-01 -0.9101699E-02 0.3336930E-02
95 -1.761518 -1.743724 1.756700 0.1246534E-01 0.6319536E-01 0.2657324E-02 0.7307488E+00 -0.1243661E+01 0.1245672E-01 -0.9114608E-02 0.3342116E-02
101 1.682244 -0.549788 -0.540412 0.8525957E-02 0.3525732E-01 0.9970096E-03 0.6954550E+00 -0.1451073E+01 0.6897882E-02 -0.4981433E-02 0.1916448E-02
106 0.084654 0.079303 -2.893502 0.5064500E-02 0.2071513E-01 0.5241749E-03 0.4968436E+00 -0.6756818E+01 0.3881363E-02 -0.2583943E-02 0.1297420E-02
110 0.511959 0.586708 1.679883 0.8242333E-02 0.3392277E-01 0.9052863E-03 0.6831857E+00 -0.1429519E+01 0.6619443E-02 -0.4758194E-02 0.1861250E-02
111 -0.500750 1.682342 -0.576588 0.9411743E-02 0.4029900E-01 0.1275102E-02 0.7174126E+00 -0.1427781E+01 0.7921126E-02 -0.5767501E-02 0.2153625E-02
112 1.170122 -1.159707 2.107850 0.2536732E-01 0.1034599E+00 0.1541568E-01 0.1458699E+01 -0.7890032E+01 0.2353151E-01 -0.2119805E-01 0.2333455E-02
114 2.093278 -1.222477 1.128701 0.2432739E-01 0.9712907E-01 0.1335586E-01 0.1449071E+01 -0.6049442E+01 0.2205263E-01 -0.1982300E-01 0.2229633E-02
116 1.230086 2.112640 -1.153344 0.2574755E-01 0.1040368E+00 0.1542915E-01 0.1487028E+01 -0.6431648E+01 0.2378554E-01 -0.2156187E-01 0.2223665E-02
118 1.251459 1.121773 -2.125888 0.2555891E-01 0.1024706E+00 0.1479156E-01 0.1491367E+01 -0.5510673E+01 0.2344598E-01 -0.2127432E-01 0.2171663E-02
120 -2.099767 1.003723 1.347269 0.2647806E-01 0.1039464E+00 0.1349134E-01 0.1559363E+01 -0.2733264E+01 0.2407817E-01 -0.2216972E-01 0.1908444E-02
131 -0.981612 2.107280 1.358421 0.2647550E-01 0.1042321E+00 0.1321247E-01 0.1554839E+01 -0.2530762E+01 0.2412469E-01 -0.2219135E-01 0.1933338E-02
134 -1.100317 -1.259170 -2.132452 0.2523988E-01 0.1001086E+00 0.1386943E-01 0.1494929E+01 -0.4636755E+01 0.2292040E-01 -0.2081365E-01 0.2106750E-02
138 -1.982615 -1.979583 -2.002394 0.1267617E-01 0.5992145E-01 0.2116420E-02 0.7925208E+00 -0.1153017E+01 0.1196562E-01 -0.8950871E-02 0.3014746E-02
152 -2.106176 -1.229603 -1.132731 0.2594858E-01 0.1049319E+00 0.1565858E-01 0.1493579E+01 -0.6243257E+01 0.2401883E-01 -0.2180467E-01 0.2214154E-02
156 -1.194605 -2.100546 -1.179304 0.2562804E-01 0.1043618E+00 0.1577708E-01 0.1470948E+01 -0.8450539E+01 0.2378991E-01 -0.2148938E-01 0.2300533E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.086286 1.099028 -1.141787 0.5261001E-02 0.2223553E-01 0.1777502E-03 0.4931886E+00 -0.1780036E+00 0.4162851E-02 -0.2766820E-02 0.1396031E-02
63 -1.824592 1.834475 1.843050 0.1271716E-01 0.5987135E-01 0.1448305E-02 0.7974643E+00 -0.7007273E+00 0.1196794E-01 -0.8968052E-02 0.2999893E-02
68 -1.113179 -1.081179 1.103852 0.4918826E-02 0.2012777E-01 0.1472965E-03 0.4870647E+00 -0.6675591E-01 0.3763109E-02 -0.2494275E-02 0.1268834E-02
71 0.012631 0.004816 -2.366126 0.4539786E-02 0.1878941E-01 0.1755731E-03 0.4564843E+00 -0.2858163E+00 0.3488945E-02 -0.2280539E-02 0.1208406E-02
84 1.812807 -1.813943 1.814268 0.1232341E-01 0.5634213E-01 0.1220934E-02 0.8041396E+00 -0.6500041E+00 0.1127814E-01 -0.8470755E-02 0.2807388E-02
99 -2.351568 -0.034309 -0.028157 0.4553458E-02 0.1922332E-01 0.1802803E-03 0.4484220E+00 -0.3286674E+00 0.3563060E-02 -0.2320290E-02 0.1242770E-02
102 1.094449 1.108111 1.111432 0.4933631E-02 0.2018003E-01 0.1480440E-03 0.4882428E+00 -0.8432403E-01 0.3773869E-02 -0.2502732E-02 0.1271138E-02
103 -0.036751 0.047486 2.344548 0.4240688E-02 0.1742132E-01 0.1433286E-03 0.4394667E+00 -0.2533697E+00 0.3222557E-02 -0.2089784E-02 0.1132773E-02
104 1.111619 -1.115498 -1.098835 0.4976470E-02 0.2038116E-01 0.1508176E-03 0.4904408E+00 -0.2037886E-01 0.3813350E-02 -0.2531409E-02 0.1281940E-02
109 2.353719 -0.005531 -0.000715 0.4345549E-02 0.1794457E-01 0.1570214E-03 0.4443799E+00 -0.2778909E+00 0.3323021E-02 -0.2159899E-02 0.1163123E-02
125 0.002317 -2.343614 -0.004879 0.4344585E-02 0.1793201E-01 0.1552093E-03 0.4445268E+00 -0.2862155E+00 0.3320805E-02 -0.2158606E-02 0.1162199E-02
135 -1.833226 -1.835257 -1.856526 0.1245685E-01 0.5720695E-01 0.1318253E-02 0.8063271E+00 -0.7137874E+00 0.1145647E-01 -0.8611206E-02 0.2845266E-02
140 0.043370 2.347733 -0.022464 0.4643260E-02 0.1953069E-01 0.1843338E-03 0.4559675E+00 -0.3272846E+00 0.3626172E-02 -0.2369671E-02 0.1256501E-02
174 1.853158 1.836126 -1.851188 0.1246668E-01 0.5732547E-01 0.1324167E-02 0.8057192E+00 -0.7208261E+00 0.1147876E-01 -0.8626142E-02 0.2852613E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.673352 1.690074 0.459514 0.5084074E-01 0.2053673E+00 0.1034953E+00 0.2341182E+01 0.1053459E-01 0.5426129E-01 -0.5718078E-01 -0.2919481E-02
61 -1.977432 0.842851 2.965085 0.1426676E+00 0.5700549E+00 0.1091735E+01 0.4708746E+01 0.2486092E-01 0.2068526E+00 -0.2711915E+00 -0.6433891E-01
64 0.586486 2.780055 1.812836 0.1446752E+00 0.6110867E+00 0.1186028E+01 0.4496078E+01 0.8268464E-02 0.2163267E+00 -0.2798816E+00 -0.6355499E-01
72 -0.365407 -0.353213 -0.385787 0.2038047E+00 0.7413044E+00 0.2415321E+01 0.6561056E+01 0.1651749E-02 0.3262065E+00 -0.4670870E+00 -0.1408804E+00
77 -0.034825 3.192680 -3.210486 0.2572063E+00 0.9246877E+00 0.3547430E+01 0.7752122E+01 0.1551451E-02 0.4527935E+00 -0.6744150E+00 -0.2216215E+00
79 0.068762 3.204719 3.201270 0.2578628E+00 0.9205213E+00 0.3550825E+01 0.7820365E+01 0.2113706E-02 0.4533707E+00 -0.6766111E+00 -0.2232404E+00
80 0.831303 -2.965907 1.974943 0.1438428E+00 0.5760902E+00 0.1115376E+01 0.4723559E+01 0.2698629E-01 0.2093982E+00 -0.2747739E+00 -0.6537565E-01
87 1.693061 1.690754 -0.498622 0.3931561E-01 0.1567521E+00 0.5640875E-01 0.1998366E+01 0.1063437E-01 0.3917734E-01 -0.3916667E-01 0.1067363E-04
89 1.985122 2.973158 -0.844717 0.1431267E+00 0.5719092E+00 0.1100847E+01 0.4718679E+01 0.2764420E-01 0.2077622E+00 -0.2725471E+00 -0.6478491E-01
90 1.811272 2.782363 0.573678 0.1414648E+00 0.5967804E+00 0.1130157E+01 0.4434853E+01 0.9139650E-02 0.2097398E+00 -0.2702844E+00 -0.6054468E-01
91 3.202033 -3.213101 -0.049099 0.2575905E+00 0.9167595E+00 0.3531870E+01 0.7838644E+01 0.8930396E-03 0.4522162E+00 -0.6752426E+00 -0.2230263E+00
92 2.790703 -0.592114 -1.806393 0.1462922E+00 0.6189713E+00 0.1220409E+01 0.4521801E+01 0.9045372E-02 0.2197813E+00 -0.2848197E+00 -0.6503843E-01
93 2.972443 -1.983433 0.842564 0.1446524E+00 0.5795178E+00 0.1129252E+01 0.4739754E+01 0.2689983E-01 0.2110351E+00 -0.2771908E+00 -0.6615569E-01
94 -2.954817 -0.838344 -1.994144 0.1466117E+00 0.5855531E+00 0.1157589E+01 0.4797274E+01 0.3247221E-01 0.2146363E+00 -0.2828843E+00 -0.6824801E-01
96 -1.670844 -0.496142 -1.713562 0.4158852E-01 0.1669507E+00 0.6516963E-01 0.2060539E+01 0.1440056E-01 0.4215879E-01 -0.4257991E-01 -0.4211243E-03
97 -3.174518 0.057413 -3.216262 0.2574112E+00 0.9270479E+00 0.3558897E+01 0.7742656E+01 0.3329091E-02 0.4535835E+00 -0.6754050E+00 -0.2218215E+00
98 -2.744580 0.565076 -1.814382 0.1198837E+00 0.4991208E+00 0.7833097E+00 0.4024153E+01 0.1508585E-01 0.1668759E+00 -0.2089716E+00 -0.4209571E-01
100 -2.966352 0.843970 1.971021 0.1377019E+00 0.5525967E+00 0.1016779E+01 0.4579010E+01 0.3724519E-01 0.1975305E+00 -0.2569118E+00 -0.5938134E-01
105 -1.703094 0.506290 1.668994 0.3659133E-01 0.1437984E+00 0.4656838E-01 0.1932663E+01 0.1242075E-01 0.3554615E-01 -0.3514269E-01 0.4034595E-03
107 -0.375008 0.383702 0.327963 0.1987760E+00 0.6869204E+00 0.2183313E+01 0.6791723E+01 0.1208722E-01 0.3088773E+00 -0.4460245E+00 -0.1371472E+00
108 -0.481618 -1.690070 -1.696828 0.3914496E-01 0.1555143E+00 0.5565823E-01 0.1999720E+01 0.1667577E-01 0.3887676E-01 -0.3887495E-01 0.1813317E-05
113 1.678952 -1.682005 0.496551 0.3573532E-01 0.1397568E+00 0.4376252E-01 0.1911626E+01 0.1122339E-01 0.3442458E-01 -0.3390997E-01 0.5146180E-03
115 1.973927 -0.835566 2.968513 0.1445398E+00 0.5776904E+00 0.1124060E+01 0.4748582E+01 0.2844332E-01 0.2105821E+00 -0.2767417E+00 -0.6615955E-01
117 2.973888 -0.843099 1.975000 0.1455465E+00 0.5829324E+00 0.1144557E+01 0.4760630E+01 0.2873398E-01 0.2127856E+00 -0.2798382E+00 -0.6705253E-01
119 3.206902 0.052740 3.196435 0.2572424E+00 0.9202799E+00 0.3534912E+01 0.7791074E+01 0.1634244E-02 0.4521287E+00 -0.6741874E+00 -0.2220587E+00
121 -1.789630 0.567416 -2.792832 0.1457975E+00 0.6186364E+00 0.1213683E+01 0.4498778E+01 0.9847014E-02 0.2190689E+00 -0.2834787E+00 -0.6440980E-01
122 -0.490574 1.702447 1.671804 0.3709488E-01 0.1455005E+00 0.4811819E-01 0.1954063E+01 0.1872272E-01 0.3609662E-01 -0.3581813E-01 0.2784919E-03
123 0.363744 0.372555 -0.383996 0.2040397E+00 0.7439678E+00 0.2427115E+01 0.6550135E+01 0.1104671E-02 0.3270400E+00 -0.4680881E+00 -0.1410481E+00
124 0.584109 -1.816271 -2.779981 0.1437446E+00 0.6065762E+00 0.1169182E+01 0.4481057E+01 0.8012819E-02 0.2143503E+00 -0.2770566E+00 -0.6270626E-01
126 0.472688 -1.671162 1.688654 0.3895772E-01 0.1552383E+00 0.5534249E-01 0.1987331E+01 0.1146767E-01 0.3872763E-01 -0.3864568E-01 0.8194943E-04
127 0.830739 -1.967309 2.968342 0.1440252E+00 0.5754835E+00 0.1115485E+01 0.4738540E+01 0.2781676E-01 0.2095369E+00 -0.2752029E+00 -0.6566602E-01
128 1.816698 -0.584423 -2.778568 0.1419736E+00 0.5987714E+00 0.1138061E+01 0.4446637E+01 0.8691796E-02 0.2107335E+00 -0.2717742E+00 -0.6104067E-01
129 1.679165 -0.477158 1.688942 0.3863287E-01 0.1537814E+00 0.5415160E-01 0.1978355E+01 0.1315925E-01 0.3830666E-01 -0.3816797E-01 0.1386898E-03
130 1.697924 0.484327 -1.693151 0.3960273E-01 0.1577814E+00 0.5740923E-01 0.2009552E+01 0.1289935E-01 0.3950814E-01 -0.3957094E-01 -0.6279702E-04
132 2.980591 0.829290 -1.973901 0.1447215E+00 0.5775974E+00 0.1125230E+01 0.4759298E+01 0.3041588E-01 0.2108061E+00 -0.2772129E+00 -0.6640679E-01
133 2.976079 1.972788 -0.840850 0.1429890E+00 0.5695008E+00 0.1094638E+01 0.4731037E+01 0.2710947E-01 0.2071805E+00 -0.2719859E+00 -0.6480533E-01
136 -1.958933 -0.858336 -3.006405 0.1569503E+00 0.6214193E+00 0.1334555E+01 0.5064060E+01 0.4082353E-01 0.2346909E+00 -0.3140269E+00 -0.7933607E-01
137 -2.787500 -0.571676 1.811717 0.1448659E+00 0.6115740E+00 0.1190117E+01 0.4502368E+01 0.8677928E-02 0.2166595E+00 -0.2804254E+00 -0.6376596E-01
139 -3.209966 -0.050681 3.200707 0.2576325E+00 0.9183187E+00 0.3539164E+01 0.7827457E+01 0.1163243E-02 0.4525573E+00 -0.6755349E+00 -0.2229776E+00
141 -0.828272 1.978661 2.967603 0.1454858E+00 0.5826541E+00 0.1140676E+01 0.4759594E+01 0.2968757E-01 0.2126589E+00 -0.2796543E+00 -0.6699537E-01
142 0.587887 -2.793584 -1.808609 0.1475096E+00 0.6237256E+00 0.1242002E+01 0.4549739E+01 0.9079918E-02 0.2221955E+00 -0.2884596E+00 -0.6626408E-01
143 0.075970 -3.212421 -3.194172 0.2572626E+00 0.9207152E+00 0.3536516E+01 0.7788411E+01 0.1856806E-02 0.4522404E+00 -0.6743020E+00 -0.2220616E+00
144 -0.068210 -3.191894 3.196618 0.2571003E+00 0.9202147E+00 0.3531923E+01 0.7784459E+01 0.1118502E-02 0.4518430E+00 -0.6736323E+00 -0.2217893E+00
145 -0.585087 -2.771190 1.807451 0.1431032E+00 0.6053739E+00 0.1162355E+01 0.4456615E+01 0.8095059E-02 0.2133089E+00 -0.2752743E+00 -0.6196543E-01
146 -0.587528 -1.802856 2.785261 0.1402418E+00 0.5933436E+00 0.1113916E+01 0.4396458E+01 0.7835396E-02 0.2075827E+00 -0.2668295E+00 -0.5924679E-01
147 1.814845 -2.793077 -0.574196 0.1411951E+00 0.5980719E+00 0.1131509E+01 0.4411223E+01 0.9359679E-02 0.2096048E+00 -0.2696917E+00 -0.6008687E-01
148 1.973183 -2.975216 0.842652 0.1458244E+00 0.5839277E+00 0.1148418E+01 0.4767652E+01 0.2810015E-01 0.2133198E+00 -0.2806576E+00 -0.6733786E-01
149 2.782972 0.576218 1.810830 0.1440877E+00 0.6097437E+00 0.1179914E+01 0.4475528E+01 0.8285004E-02 0.2153291E+00 -0.2782224E+00 -0.6289322E-01
150 1.992130 0.829345 -2.977857 0.1365411E+00 0.5452652E+00 0.9921513E+00 0.4575564E+01 0.2256148E-01 0.1948315E+00 -0.2533468E+00 -0.5851522E-01
151 -1.690261 -1.677596 -0.502079 0.3894810E-01 0.1549924E+00 0.5499033E-01 0.1989665E+01 0.1114165E-01 0.3868136E-01 -0.3861461E-01 0.6674547E-04
153 -2.971525 -1.957454 -0.844690 0.1421667E+00 0.5669784E+00 0.1083005E+01 0.4706630E+01 0.2618892E-01 0.2056863E+00 -0.2696280E+00 -0.6394169E-01
154 -2.787027 -1.797562 0.574021 0.1421081E+00 0.6006618E+00 0.1144019E+01 0.4439640E+01 0.8867329E-02 0.2112237E+00 -0.2722820E+00 -0.6105827E-01
155 -0.834992 -2.970478 -1.979677 0.1449828E+00 0.5788348E+00 0.1129869E+01 0.4763425E+01 0.2994754E-01 0.2113573E+00 -0.2780059E+00 -0.6664860E-01
157 -0.829549 -1.986857 -2.984796 0.1334054E+00 0.5337157E+00 0.9445720E+00 0.4497028E+01 0.2020776E-01 0.1889582E+00 -0.2444875E+00 -0.5552928E-01
158 -0.553093 1.807083 -2.787241 0.1419220E+00 0.6009847E+00 0.1144443E+01 0.4427573E+01 0.1040387E-01 0.2110351E+00 -0.2718241E+00 -0.6078894E-01
159 2.782346 1.810753 0.577513 0.1429296E+00 0.6046595E+00 0.1159896E+01 0.4452864E+01 0.9403265E-02 0.2129627E+00 -0.2747605E+00 -0.6179781E-01
160 -2.933626 1.960221 0.826661 0.1523007E+00 0.5997843E+00 0.1235375E+01 0.4990236E+01 0.2807741E-01 0.2246751E+00 -0.2994041E+00 -0.7472902E-01
161 -3.181148 3.188995 -0.097794 0.1785905E+00 0.6881747E+00 0.1748704E+01 0.5671243E+01 0.1155903E+00 0.2773127E+00 -0.3825818E+00 -0.1052690E+00
162 -2.731851 1.790158 -0.567425 0.1669004E+00 0.7086211E+00 0.1618214E+01 0.4919960E+01 0.1617224E-01 0.2633697E+00 -0.3495841E+00 -0.8621439E-01
163 0.351826 -0.346171 0.353010 0.2054018E+00 0.7544602E+00 0.2474535E+01 0.6531063E+01 0.3102206E-02 0.3310528E+00 -0.4734906E+00 -0.1424378E+00
164 3.205195 3.197226 0.059154 0.2570197E+00 0.9200895E+00 0.3529930E+01 0.7781450E+01 0.9465071E-03 0.4516662E+00 -0.6733100E+00 -0.2216438E+00
165 -3.205480 -3.184783 0.051626 0.2570326E+00 0.9194701E+00 0.3528430E+01 0.7787344E+01 0.9817330E-03 0.4515879E+00 -0.6733083E+00 -0.2217204E+00
166 -0.542744 2.766414 -1.812354 0.1299143E+00 0.5437522E+00 0.9365863E+00 0.4223189E+01 0.1222336E-01 0.1863074E+00 -0.2366767E+00 -0.5036933E-01
167 -0.828028 2.962963 1.969294 0.1295246E+00 0.5197834E+00 0.8904917E+00 0.4395866E+01 0.3555508E-01 0.1818346E+00 -0.2337234E+00 -0.5188880E-01
168 0.510344 1.684580 -1.705723 0.4107655E-01 0.1648343E+00 0.6319953E-01 0.2044351E+01 0.1069392E-01 0.4151319E-01 -0.4181780E-01 -0.3046056E-03
169 0.868337 1.968625 -2.993421 0.1527920E+00 0.6069524E+00 0.1262293E+01 0.4957846E+01 0.3716159E-01 0.2265411E+00 -0.3013441E+00 -0.7480299E-01
170 0.864546 2.968626 -1.989552 0.1462490E+00 0.5835456E+00 0.1151435E+01 0.4793949E+01 0.3076653E-01 0.2138196E+00 -0.2817528E+00 -0.6793319E-01
171 1.818767 0.582205 2.789800 0.1372688E+00 0.5811582E+00 0.1064724E+01 0.4331170E+01 0.8106817E-02 0.2017386E+00 -0.2581877E+00 -0.5644909E-01
172 -1.980598 -2.958789 -0.846304 0.1426629E+00 0.5692074E+00 0.1091019E+01 0.4715498E+01 0.2671982E-01 0.2067053E+00 -0.2711087E+00 -0.6440341E-01
173 2.785295 -1.823411 -0.573171 0.1416965E+00 0.5998428E+00 0.1138953E+01 0.4424263E+01 0.9028446E-02 0.2105514E+00 -0.2711421E+00 -0.6059070E-01
175 -1.765309 2.751979 -0.572468 0.1580093E+00 0.6629725E+00 0.1418185E+01 0.4800159E+01 0.1679283E-01 0.2430943E+00 -0.3204455E+00 -0.7735117E-01
176 -1.947237 2.942137 0.821006 0.1601283E+00 0.6365233E+00 0.1387163E+01 0.5111859E+01 0.2348754E-01 0.2416629E+00 -0.3241951E+00 -0.8253211E-01
177 0.594052 1.813977 2.796479 0.1518445E+00 0.6401864E+00 0.1317990E+01 0.4651990E+01 0.1040400E-01 0.2307869E+00 -0.3015272E+00 -0.7074031E-01
178 3.213945 -0.078126 -3.191448 0.2571181E+00 0.9208946E+00 0.3534219E+01 0.7779609E+01 0.1226330E-02 0.4519908E+00 -0.6737579E+00 -0.2217671E+00
179 -1.816429 -2.768729 0.573263 0.1439762E+00 0.6082331E+00 0.1176583E+01 0.4480857E+01 0.9706418E-02 0.2149308E+00 -0.2778032E+00 -0.6287247E-01
180 -1.818862 -0.574628 2.789133 0.1479566E+00 0.6246619E+00 0.1247527E+01 0.4565890E+01 0.9377587E-02 0.2229494E+00 -0.2897333E+00 -0.6678391E-01
181 -4.256999 3.798231 -0.798009 0.3262040E+00 -0.1819711E+01 0.6366202E+01 -0.5853642E+01 0.1749383E-02 0.1405455E+00 -0.7360187E+00 -0.5954732E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.473011 2.474024 29
2 146 1 24 1.937366 1.937732 23
3 145 1 26 1.929587 1.929961 23
4 127 1 33 1.937504 1.938197 26
5 80 1 39 1.937511 1.938193 26
6 144 1 41 1.718155 1.718160 21
7 108 2 14 2.472826 2.473780 29
8 124 2 21 1.928294 1.928712 25
9 142 2 28 1.917508 1.917867 23
10 157 2 36 1.967470 1.968156 23
11 155 2 37 1.935129 1.935790 23
12 143 2 42 1.717932 1.717933 21
13 168 3 15 2.451054 2.452104 29
14 158 3 23 1.932838 1.933208 23
15 166 3 25 1.969119 1.969518 23
16 169 3 34 1.914557 1.915204 26
17 170 3 40 1.931823 1.932468 23
18 77 3 43 1.717888 1.717893 21
19 122 4 16 2.499010 2.499951 29
20 177 4 22 1.906491 1.906860 23
21 64 4 27 1.925810 1.926175 23
22 141 4 35 1.933278 1.933933 23
23 167 4 38 1.978656 1.979048 26
24 79 4 44 1.717035 1.717039 21
25 113 5 13 2.513786 2.514697 29
26 173 5 18 1.933295 1.933661 23
27 147 5 28 1.934492 1.934859 23
28 93 5 29 1.935220 1.935864 23
29 148 5 39 1.932196 1.932839 23
30 91 5 45 1.717517 1.717523 21
31 87 6 15 2.470264 2.471256 29
32 159 6 20 1.930107 1.930471 23
33 90 6 27 1.934339 1.934712 23
34 133 6 31 1.940742 1.941390 23
35 89 6 40 1.940051 1.940703 23
36 164 6 46 1.718281 1.718287 23
37 59 7 16 2.353949 2.355002 27
38 162 7 19 1.870586 1.871187 22
39 175 7 25 1.892964 1.893472 23
40 160 7 32 1.918201 1.918996 23
41 176 7 38 1.897266 1.898111 23
42 161 7 47 1.851554 1.853250 23
43 151 8 14 2.474630 2.475614 29
44 154 8 17 1.932387 1.932804 26
45 179 8 26 1.927342 1.927711 23
46 153 8 30 1.942876 1.943575 26
47 172 8 37 1.941504 1.942156 23
48 165 8 48 1.718277 1.718278 21
49 96 9 14 2.445797 2.446881 27
50 98 9 19 2.001600 2.001992 25
51 121 9 23 1.922088 1.922537 25
52 94 9 30 1.930856 1.931560 25
53 136 9 36 1.904001 1.904582 23
54 97 9 49 1.717528 1.717533 23
55 105 10 16 2.504444 2.505362 29
56 137 10 17 1.925137 1.925504 23
57 180 10 24 1.916659 1.917027 23
58 100 10 32 1.954540 1.955034 26
59 61 10 35 1.941173 1.941856 26
60 139 10 50 1.717414 1.717417 20
61 129 11 13 2.476696 2.477707 29
62 149 11 20 1.926890 1.927265 23
63 171 11 22 1.945572 1.945935 23
64 117 11 29 1.932721 1.933354 23
65 115 11 33 1.936126 1.936777 23
66 119 11 51 1.717945 1.717951 25
67 130 12 15 2.467418 2.468391 29
68 92 12 18 1.920769 1.921129 23
69 128 12 21 1.933110 1.933527 26
70 132 12 31 1.935814 1.936514 27
71 150 12 34 1.958656 1.959331 23
72 178 12 52 1.718132 1.718133 20
73 163 13 53 1.550129 1.550132 18
74 72 14 53 1.553555 1.553569 21
75 123 15 53 1.552997 1.553009 23
76 107 16 53 1.565504 1.565563 22
77 181 47 54 0.982459 0.982765 18

Timing

Factor
Cpu 44874.57
System 1651.69
Elapsed 47478.16


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