GENERAL INFO

Title: /AsMoW As01Mo08W01O34-1H-iso-40320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115851
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo8O34W
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.77
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 2.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.06
Elapsed 2.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.25

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.75

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -265.5097 eV
Kinetic Energy 352.9659 eV
Coulomb (Steric+OrbInt) Energy -74.2829 eV
XC Energy -318.0934 eV
Solvation -79.7921 eV
Total Bonding Energy -384.7122 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072879
Orthogonalized Fragments: 0.00034317741754
SCF: 0.00016136479799

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
-20.52474674 -14.61755927 0.85219719 25.21238799

Quadrupole moment

XX YY ZZ XY XZ YZ
32.73637435 58.57559578 -1.32312923 1.32872237 1.24747320 -34.06509672

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.268771 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.958 40.012 203.728 291.699
Internal Energy (kcal.mol-1): 0.889 0.889 107.625 109.402
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.085 193.047
G (kJ.mol-1 // kcal.mol-1) -37022.7 // -8848.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 1.852384 -2.638291 1.701395
Mo 1.829373 2.487663 1.867792
Mo 1.729696 -2.671780 -1.713016
Mo 1.730361 2.551792 -1.913191
Mo -1.718323 2.616246 1.966531
Mo -0.091508 -0.030796 3.535258
Mo 3.749961 -0.170831 -0.083135
Mo -0.186987 -0.003464 -3.554124
O 2.688440 -3.644906 -2.833804
O 2.855807 3.793334 -2.451422
O -2.767656 3.887395 2.571713
O 1.241968 -1.157155 -0.016800
O -1.627452 -1.225692 -0.006488
O -0.183561 0.833573 -1.372970
O -0.103042 0.815507 1.379895
O -1.413947 -1.139844 3.204527
O 1.202665 -1.201534 -2.834192
O -3.087427 1.326193 1.319264
O 2.987015 1.212517 -1.195544
O -1.494803 -1.151236 -3.326393
O 3.086801 1.233777 1.400475
O -3.109403 1.316100 -1.454095
O 1.323649 -1.163331 2.919501
O -1.637348 3.044710 -0.012340
O 0.267114 -3.395981 1.739883
O 1.566624 2.975307 0.052943
O 0.188986 -3.506634 -1.678014
O 3.625024 -1.418595 -1.400989
O 0.156228 -0.115588 -5.283621
O 1.475940 1.505456 -3.400238
O -1.450545 1.560739 3.502622
O 3.577596 -1.360800 1.326692
O -1.282338 1.602382 -3.526189
O 1.273606 1.597373 3.438354
O 0.089043 -0.117904 5.292053
O -0.050654 3.440256 2.103550
O 2.401315 -3.419271 -0.006692
O 0.069989 3.411774 -2.096182
O 2.809545 -3.628427 2.805241
O 5.458275 0.258721 -0.062251
O -2.694991 3.859412 -2.530534
O 2.797715 3.816894 2.497869
W -1.812444 2.498219 -1.818241
As -0.287268 -0.264630 0.009464
H -3.060121 1.173850 0.333545

Total CPs

Type CP Number
3,-3 45
3,+1 27
3,+3 8
3,-1 63

CP type: (3,-3) Atom

CP # x y z rho
1 1.852384 -2.638291 1.701395 0.1240649E+06
2 1.829373 2.487663 1.867792 0.1240651E+06
3 1.729696 -2.671780 -1.713016 0.1240650E+06
4 1.730361 2.551792 -1.913191 0.1240651E+06
5 -1.718323 2.616246 1.966531 0.1240651E+06
6 -0.091508 -0.030796 3.535258 0.1240648E+06
7 3.749961 -0.170831 -0.083135 0.1240651E+06
8 -0.186987 -0.003464 -3.554124 0.1240650E+06
9 2.688440 -3.644906 -2.833804 0.3193005E+03
10 2.855807 3.793334 -2.451422 0.3192964E+03
11 -2.767656 3.887395 2.571713 0.3193217E+03
12 1.241968 -1.157155 -0.016800 0.3190362E+03
13 -1.627452 -1.225692 -0.006488 0.3192346E+03
14 -0.183561 0.833573 -1.372970 0.3190281E+03
15 -0.103042 0.815507 1.379895 0.3190532E+03
16 -1.413947 -1.139844 3.204527 0.3193880E+03
17 1.202665 -1.201534 -2.834192 0.3189495E+03
18 -3.087427 1.326193 1.319264 0.3187505E+03
19 2.987015 1.212517 -1.195544 0.3189687E+03
20 -1.494803 -1.151236 -3.326393 0.3193724E+03
21 3.086801 1.233777 1.400475 0.3190850E+03
22 -3.109403 1.316100 -1.454095 0.3191769E+03
23 1.323649 -1.163331 2.919501 0.3189607E+03
24 -1.637348 3.044710 -0.012340 0.3189053E+03
25 0.267114 -3.395981 1.739883 0.3193815E+03
26 1.566624 2.975307 0.052943 0.3190118E+03
27 0.188986 -3.506634 -1.678014 0.3193770E+03
28 3.625024 -1.418595 -1.400989 0.3191666E+03
29 0.156228 -0.115588 -5.283621 0.3192993E+03
30 1.475940 1.505456 -3.400238 0.3191460E+03
31 -1.450545 1.560739 3.502622 0.3190629E+03
32 3.577596 -1.360800 1.326692 0.3191062E+03
33 -1.282338 1.602382 -3.526189 0.3189719E+03
34 1.273606 1.597373 3.438354 0.3190783E+03
35 0.089043 -0.117904 5.292053 0.3192991E+03
36 -0.050654 3.440256 2.103550 0.3190994E+03
37 2.401315 -3.419271 -0.006692 0.3190258E+03
38 0.069989 3.411774 -2.096182 0.3190420E+03
39 2.809545 -3.628427 2.805241 0.3193087E+03
40 5.458275 0.258721 -0.062251 0.3192938E+03
41 -2.694991 3.859412 -2.530534 0.3191785E+03
42 2.797715 3.816894 2.497869 0.3192967E+03
43 -1.812444 2.498219 -1.818241 0.4361415E+07
44 -0.287268 -0.264630 0.009464 0.4276108E+05
45 -3.060121 1.173850 0.333545 0.4449493E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.543301 1.881482 -0.083051 0.1472491E-01 0.6548515E-01 0.3582527E-02 0.9308747E+00 -0.1500314E+01 0.1345413E-01 -0.1053697E-01 0.2917160E-02
51 -0.854508 1.596575 0.054672 0.7436907E-02 0.2919994E-01 0.6382735E-03 0.6686801E+00 -0.1375553E+01 0.5680216E-02 -0.4060447E-02 0.1619769E-02
54 0.731146 -0.679168 1.518481 0.8762408E-02 0.3482294E-01 0.9202609E-03 0.7369764E+00 -0.1390617E+01 0.6873143E-02 -0.5040552E-02 0.1832591E-02
55 -2.338669 0.349935 -0.215288 0.5661928E-02 0.1966756E-01 0.3515739E-03 0.6301878E+00 -0.1612486E+01 0.3794353E-02 -0.2671818E-02 0.1122536E-02
57 -1.867019 0.437598 0.689649 0.6765596E-02 0.2442176E-01 0.6274956E-03 0.6828830E+00 -0.2072352E+01 0.4765177E-02 -0.3424914E-02 0.1340263E-02
61 -0.791153 1.228336 -2.387293 0.2975100E-01 0.1211015E+00 0.2139978E-01 0.1625422E+01 -0.7995043E+01 0.2838529E-01 -0.2649521E-01 0.1890080E-02
62 0.600129 1.606286 -0.024733 0.6156188E-02 0.2419935E-01 0.4365427E-03 0.5888381E+00 -0.1374044E+01 0.4626954E-02 -0.3204071E-02 0.1422883E-02
65 0.217801 2.054213 -1.709677 0.2164963E-01 0.8148139E-01 0.8696021E-02 0.1422237E+01 -0.3345678E+01 0.1840881E-01 -0.1644727E-01 0.1961538E-02
71 0.061642 2.022423 -2.888177 0.1130841E-01 0.5173382E-01 0.1637376E-02 0.7588824E+00 -0.1185074E+01 0.1025813E-01 -0.7582808E-02 0.2675323E-02
72 -0.812859 1.239179 2.368904 0.2527914E-01 0.9974039E-01 0.1444483E-01 0.1504340E+01 -0.7273859E+01 0.2287521E-01 -0.2081532E-01 0.2059889E-02
74 -0.320515 -2.109525 2.509527 0.5709665E-02 0.2437153E-01 0.7079688E-03 0.5157209E+00 -0.3196876E+01 0.4585627E-02 -0.3078370E-02 0.1507257E-02
75 0.612087 -0.644611 -1.501237 0.9543030E-02 0.3852741E-01 0.1163948E-02 0.7679279E+00 -0.1423522E+01 0.7653997E-02 -0.5676141E-02 0.1977856E-02
77 -0.024133 2.992541 -0.262861 0.5817498E-02 0.2421847E-01 0.6388135E-03 0.5354187E+00 -0.2299834E+01 0.4576704E-02 -0.3098791E-02 0.1477913E-02
79 -0.039814 3.004593 0.292565 0.5801450E-02 0.2430654E-01 0.6356597E-03 0.5310282E+00 -0.2209353E+01 0.4588901E-02 -0.3101166E-02 0.1487734E-02
82 0.259593 2.082168 1.728175 0.1929138E-01 0.7152209E-01 0.5818400E-02 0.1336940E+01 -0.2227073E+01 0.1590454E-01 -0.1392857E-01 0.1975977E-02
87 -0.077269 2.062038 2.902176 0.1165912E-01 0.5332850E-01 0.1793127E-02 0.7746340E+00 -0.1213639E+01 0.1060934E-01 -0.7886548E-02 0.2722789E-02
88 2.068912 0.000193 -1.991417 0.4108839E-02 0.1660316E-01 0.3257355E-03 0.4374760E+00 -0.4405094E+01 0.3069839E-02 -0.1988887E-02 0.1080952E-02
93 1.634867 0.387961 0.839945 0.4695403E-02 0.1748138E-01 0.2279719E-03 0.5189898E+00 -0.1371478E+01 0.3291591E-02 -0.2212837E-02 0.1078754E-02
96 0.639640 1.173916 -2.355568 0.2115268E-01 0.8191728E-01 0.9921743E-02 0.1360964E+01 -0.1310269E+02 0.1829815E-01 -0.1611698E-01 0.2181172E-02
97 1.492090 0.440934 -0.818661 0.5259077E-02 0.2009970E-01 0.3062364E-03 0.5452630E+00 -0.1389825E+01 0.3806602E-02 -0.2588277E-02 0.1218324E-02
98 0.758859 1.399026 2.155096 0.2402400E-01 0.9135778E-01 0.1090339E-01 0.1508724E+01 -0.3235586E+01 0.2096937E-01 -0.1909929E-01 0.1870077E-02
105 3.036527 -2.019010 -0.041256 0.1113419E-01 0.5012931E-01 0.1610059E-02 0.7631666E+00 -0.1225204E+01 0.9948926E-02 -0.7365526E-02 0.2583400E-02
108 2.451834 -1.191375 -0.625640 0.1894919E-01 0.7110154E-01 0.7253823E-02 0.1305325E+01 -0.7798753E+01 0.1571737E-01 -0.1365935E-01 0.2058020E-02
115 2.536939 1.792757 0.094211 0.1232247E-01 0.5982113E-01 0.2451972E-02 0.7572773E+00 -0.1288977E+01 0.1185774E-01 -0.8760192E-02 0.3097545E-02
119 1.759857 -2.292574 0.019679 0.2946693E-01 0.1195138E+00 0.2092981E-01 0.1620889E+01 -0.9156028E+01 0.2799058E-01 -0.2610270E-01 0.1887874E-02
120 2.504155 -1.023424 0.418508 0.2036978E-01 0.7546819E-01 0.7516713E-02 0.1387266E+01 -0.3529559E+01 0.1694030E-01 -0.1501355E-01 0.1926748E-02
121 2.266817 -0.064784 2.076902 0.4653523E-02 0.1840553E-01 0.4066885E-03 0.4856253E+00 -0.3632288E+01 0.3440012E-02 -0.2278643E-02 0.1161369E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -0.040752 2.156834 0.018681 0.4072607E-02 0.1659987E-01 0.1082923E-03 0.4311510E+00 -0.3298455E+00 0.3064855E-02 -0.1979743E-02 0.1085112E-02
63 1.503477 0.917770 0.062616 0.3192321E-02 0.1228106E-01 0.5987558E-04 0.3883484E+00 -0.4454290E+00 0.2245566E-02 -0.1420866E-02 0.8246998E-03
66 -1.730912 1.037894 -0.002139 0.4628278E-02 0.1743741E-01 0.1398237E-03 0.5079610E+00 -0.5766073E+00 0.3275298E-02 -0.2191244E-02 0.1084054E-02
68 -0.066905 1.865976 2.631300 0.1124048E-01 0.5040669E-01 0.1013800E-02 0.7710801E+00 -0.5376164E+00 0.1002060E-01 -0.7439524E-02 0.2581074E-02
86 0.044974 1.856069 -2.662012 0.1106624E-01 0.4981516E-01 0.1019686E-02 0.7601841E+00 -0.6538790E+00 0.9880388E-02 -0.7306987E-02 0.2573401E-02
101 1.629557 0.040686 -1.563577 0.3563920E-02 0.1452871E-01 0.1013491E-03 0.3943961E+00 -0.1211898E+00 0.2660205E-02 -0.1688232E-02 0.9719734E-03
102 1.726380 -0.020842 1.498695 0.3463390E-02 0.1395073E-01 0.8045524E-04 0.3916084E+00 -0.2580138E+00 0.2552755E-02 -0.1617829E-02 0.9349264E-03
126 2.742156 -1.844693 -0.051452 0.1071752E-01 0.4722176E-01 0.8880010E-03 0.7602591E+00 -0.5207637E+00 0.9366160E-02 -0.6926878E-02 0.2439281E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -3.068956 1.247919 -0.273852 0.3652116E-01 0.1098511E+00 0.5296243E-01 0.2521833E+01 0.1956988E-01 0.2985127E-01 -0.3223977E-01 -0.2388498E-02
49 -1.676739 2.821478 0.924029 0.1070944E+00 0.4354749E+00 0.5841454E+00 0.3821743E+01 0.9857304E-02 0.1419239E+00 -0.1749790E+00 -0.3305515E-01
50 -3.065043 1.209079 0.555986 0.3186228E+00 -0.1596170E+01 0.5579226E+01 -0.6416950E+01 0.7209809E-02 0.1607443E+00 -0.7205311E+00 -0.5597868E+00
52 -2.507116 1.859653 -1.620499 0.2114230E+00 0.8196604E+00 0.2471447E+01 0.6308113E+01 0.1262971E-01 0.3520480E+00 -0.4991809E+00 -0.1471329E+00
53 -2.422749 1.938270 1.598677 0.1229576E+00 0.4623559E+00 0.7400951E+00 0.4531363E+01 0.1120483E+00 0.1643552E+00 -0.2131215E+00 -0.4876627E-01
56 -2.244121 0.194828 0.534405 0.7166880E-02 0.2579432E-01 0.1033033E-02 0.7117149E+00 0.2292404E+00 0.5063977E-02 -0.3679376E-02 0.1384601E-02
58 -2.287354 3.231955 -2.203472 0.2227339E+00 0.8312019E+00 0.2687109E+01 0.6785009E+01 0.1124034E-01 0.3735217E+00 -0.5392429E+00 -0.1657212E+00
59 -2.278102 3.293851 2.289419 0.2165153E+00 0.7891713E+00 0.2475137E+01 0.6816942E+01 0.4670240E-02 0.3556842E+00 -0.5140755E+00 -0.1583913E+00
60 -0.983631 1.630372 -1.565620 0.5092441E-01 0.1922272E+00 0.9872893E-01 0.2508081E+01 0.1637789E-01 0.5212626E-01 -0.5619572E-01 -0.4069461E-02
64 -0.904641 1.682909 1.645871 0.3658436E-01 0.1431411E+00 0.4784349E-01 0.1940921E+01 0.2354645E-01 0.3543292E-01 -0.3508056E-01 0.3523620E-03
67 0.751606 1.669899 -1.634046 0.2658997E-01 0.1035142E+00 0.2163106E-01 0.1576919E+01 0.6579041E-01 0.2405377E-01 -0.2222898E-01 0.1824788E-02
69 -0.759571 0.845754 -3.518479 0.1354778E+00 0.5114213E+00 0.9216991E+00 0.4815206E+01 0.5305590E-01 0.1878452E+00 -0.2478350E+00 -0.5998984E-01
70 -0.792946 0.806401 3.499291 0.9372942E-01 0.3553430E+00 0.4095895E+00 0.3750524E+01 0.2778399E-01 0.1147539E+00 -0.1406721E+00 -0.2591818E-01
73 -0.451420 -2.189971 2.487007 0.5730817E-02 0.2312986E-01 0.8108599E-03 0.5467654E+00 0.1813186E+01 0.4381919E-02 -0.2981372E-02 0.1400546E-02
76 -0.813940 2.963714 -1.959510 0.9419552E-01 0.3780969E+00 0.4351931E+00 0.3554079E+01 0.1396721E-01 0.1190073E+00 -0.1434903E+00 -0.2448302E-01
78 -0.033045 2.984177 0.005995 0.5897125E-02 0.2369846E-01 0.8255667E-03 0.5597064E+00 0.1810815E+01 0.4502418E-02 -0.3080220E-02 0.1422198E-02
80 -0.826405 3.037482 2.029290 0.1633361E+00 0.6468883E+00 0.1431117E+01 0.5199014E+01 0.6773991E-01 0.2479473E+00 -0.3341725E+00 -0.8622520E-01
81 -0.238820 0.261416 -0.655834 0.1593003E+00 0.3718427E+00 0.8296856E+00 0.8675238E+01 0.3269853E-02 0.1963831E+00 -0.2998056E+00 -0.1034225E+00
83 -0.940238 -0.732637 0.002087 0.2061167E+00 0.5966062E+00 0.1704211E+01 0.8307062E+01 0.2207851E-02 0.3059362E+00 -0.4627209E+00 -0.1567847E+00
84 -0.885034 -0.615650 -3.430496 0.2167821E+00 0.8297132E+00 0.2577155E+01 0.6497172E+01 0.6031952E-02 0.3629017E+00 -0.5183752E+00 -0.1554734E+00
85 -0.799937 -0.618586 3.355500 0.2153602E+00 0.8373162E+00 0.2571700E+01 0.6367946E+01 0.1303391E-01 0.3617187E+00 -0.5141084E+00 -0.1523897E+00
89 2.706337 -2.009919 -1.536094 0.5726483E-01 0.2282516E+00 0.1412421E+00 0.2568499E+01 0.1105987E-01 0.6246959E-01 -0.6787629E-01 -0.5406699E-02
90 0.846789 1.621485 1.616150 0.2817273E-01 0.1078628E+00 0.2457521E-01 0.1666440E+01 0.1965171E+00 0.2546658E-01 -0.2396747E-01 0.1499112E-02
91 0.907101 -3.117239 -1.692331 0.2179824E+00 0.8282837E+00 0.2595754E+01 0.6568553E+01 0.5385450E-02 0.3647400E+00 -0.5224091E+00 -0.1576691E+00
92 1.005322 -3.040463 1.719486 0.2154096E+00 0.8329729E+00 0.2559918E+01 0.6403598E+01 0.1035155E-01 0.3610798E+00 -0.5139164E+00 -0.1528366E+00
94 0.618085 0.823785 3.466084 0.8638628E-01 0.3501046E+00 0.3613478E+00 0.3322691E+01 0.3245724E-01 0.1068212E+00 -0.1261162E+00 -0.1929501E-01
95 0.675379 0.784244 -3.455276 0.6381113E-01 0.2547953E+00 0.1808516E+00 0.2755809E+01 0.1479827E-01 0.7172286E-01 -0.7974688E-01 -0.8024028E-02
99 0.646434 -0.631534 3.195182 0.1413003E+00 0.5733231E+00 0.1074466E+01 0.4607362E+01 0.1890467E-01 0.2056166E+00 -0.2679025E+00 -0.6228587E-01
100 -0.099603 0.382179 2.412426 0.5573399E-01 0.2136378E+00 0.1271454E+00 0.2623022E+01 0.2364298E-01 0.5895533E-01 -0.6450121E-01 -0.5545876E-02
103 0.537008 -0.633970 -3.160155 0.1221746E+00 0.5004653E+00 0.7915645E+00 0.4141974E+01 0.6388530E-02 0.1697823E+00 -0.2144483E+00 -0.4466599E-01
104 0.445892 -0.695901 -0.004761 0.1585605E+00 0.3675611E+00 0.8139678E+00 0.8708470E+01 0.2510607E-02 0.1946308E+00 -0.2973713E+00 -0.1027405E+00
106 0.842666 2.992319 -1.999741 0.1585623E+00 0.6126324E+00 0.1319112E+01 0.5224923E+01 0.4640834E-01 0.2354786E+00 -0.3177991E+00 -0.8232052E-01
107 0.839454 2.969270 1.981557 0.8695524E-01 0.3425029E+00 0.3573115E+00 0.3433801E+01 0.1729570E-01 0.1060874E+00 -0.1265492E+00 -0.2046171E-01
109 1.514571 -1.866779 0.829194 0.5126862E-01 0.1982414E+00 0.1053050E+00 0.2459451E+01 0.1858452E-01 0.5335545E-01 -0.5715054E-01 -0.3795091E-02
110 1.439326 -1.891102 -2.293569 0.1380337E+00 0.5640962E+00 0.1027987E+01 0.4503688E+01 0.7128461E-02 0.1998707E+00 -0.2587175E+00 -0.5884670E-01
111 1.455682 -1.884240 -0.848641 0.5441335E-01 0.2086063E+00 0.1197212E+00 0.2581040E+01 0.2374917E-01 0.5720194E-01 -0.6225230E-01 -0.5050357E-02
112 1.561890 -1.857768 2.330684 0.1185688E+00 0.4825478E+00 0.7371079E+00 0.4086549E+01 0.3293867E-02 0.1625894E+00 -0.2045419E+00 -0.4195248E-01
113 1.585245 1.985882 -2.693786 0.1775147E+00 0.6711412E+00 0.1654389E+01 0.5756915E+01 0.5018399E-01 0.2728445E+00 -0.3779037E+00 -0.1050592E+00
114 1.518857 2.007486 2.688269 0.1560448E+00 0.5912683E+00 0.1250443E+01 0.5271213E+01 0.4437114E-01 0.2284073E+00 -0.3089975E+00 -0.8059020E-01
116 2.076274 -3.047770 -0.805630 0.1240630E+00 0.4691543E+00 0.7616855E+00 0.4532816E+01 0.4577599E-01 0.1668003E+00 -0.2163120E+00 -0.4951172E-01
117 2.134014 -3.033036 0.792380 0.1315692E+00 0.4951256E+00 0.8635460E+00 0.4736834E+01 0.4763383E-01 0.1802429E+00 -0.2367044E+00 -0.5646152E-01
118 2.243849 -3.189623 -2.309359 0.2106018E+00 0.7859313E+00 0.2374337E+01 0.6536301E+01 0.1846612E-01 0.3450337E+00 -0.4935845E+00 -0.1485509E+00
122 2.469034 -0.685292 -0.039769 0.2301164E-01 0.8827497E-01 0.1475089E-01 0.1453299E+01 0.1643434E+00 0.2005791E-01 -0.1804707E-01 0.2010835E-02
123 2.330390 3.214120 -2.200706 0.2146889E+00 0.7662938E+00 0.2387363E+01 0.6922037E+01 0.2477845E-02 0.3487287E+00 -0.5058840E+00 -0.1571553E+00
124 2.345007 3.197038 2.204414 0.2140235E+00 0.7660235E+00 0.2377552E+01 0.6888746E+01 0.3125107E-02 0.3475432E+00 -0.5035804E+00 -0.1560373E+00
125 1.643570 2.756025 -0.875237 0.1092859E+00 0.4481674E+00 0.6158173E+00 0.3841020E+01 0.1957773E-01 0.1464204E+00 -0.1807989E+00 -0.3437854E-01
127 2.487755 1.818882 1.605319 0.1729229E+00 0.7017238E+00 0.1657666E+01 0.5270692E+01 0.3718429E-01 0.2710610E+00 -0.3666911E+00 -0.9563010E-01
128 2.743109 -1.960034 1.492383 0.7563510E-01 0.3060854E+00 0.2689181E+00 0.3045390E+01 0.1582800E-01 0.8985378E-01 -0.1031862E+00 -0.1333244E-01
129 3.331366 0.560422 -0.659172 0.1346081E+00 0.5619740E+00 0.9869138E+00 0.4335265E+01 0.1354675E-01 0.1951751E+00 -0.2498567E+00 -0.5468159E-01
130 3.390589 0.565106 0.683120 0.7937352E-01 0.3251627E+00 0.3032876E+00 0.3106742E+01 0.2171911E-02 0.9628532E-01 -0.1112799E+00 -0.1499463E-01
131 4.661380 0.057777 -0.071879 0.2138026E+00 0.7622063E+00 0.2363454E+01 0.6911339E+01 0.4017554E-02 0.3465288E+00 -0.5025061E+00 -0.1559772E+00
132 -1.520152 2.014060 -2.711275 0.1243901E+00 0.4837135E+00 0.7908739E+00 0.4415719E+01 0.3648544E-01 0.1696165E+00 -0.2183047E+00 -0.4868815E-01
133 -1.566190 2.044660 2.767830 0.1569382E+00 0.6048484E+00 0.1287823E+01 0.5202128E+01 0.7692472E-01 0.2319122E+00 -0.3126122E+00 -0.8070006E-01
134 -1.717072 2.774667 -0.850553 0.1579628E+00 0.6493567E+00 0.1399380E+01 0.4898401E+01 0.1753991E-01 0.2407598E+00 -0.3191805E+00 -0.7842066E-01
135 -0.200524 0.252682 0.670432 0.1644845E+00 0.3901496E+00 0.9021296E+00 0.8721479E+01 0.7771493E-02 0.2068033E+00 -0.3160693E+00 -0.1092659E+00
136 -0.184611 0.402819 -2.419186 0.5308564E-01 0.2036072E+00 0.1130856E+00 0.2537748E+01 0.1936015E-01 0.5546385E-01 -0.6002591E-01 -0.4562056E-02
137 0.004855 -0.073732 4.472098 0.2098775E+00 0.7865822E+00 0.2367115E+01 0.6493498E+01 0.1896613E-01 0.3439166E+00 -0.4911877E+00 -0.1472711E+00
138 -0.002302 -0.060747 -4.476315 0.2107088E+00 0.7853126E+00 0.2374939E+01 0.6546991E+01 0.1952792E-01 0.3451119E+00 -0.4938956E+00 -0.1487837E+00
139 1.687647 2.728384 0.903110 0.1480911E+00 0.6062217E+00 0.1193103E+01 0.4711905E+01 0.1173671E-01 0.2200561E+00 -0.2885567E+00 -0.6850064E-01
140 2.379753 1.841513 -1.522358 0.1218130E+00 0.5108021E+00 0.8000984E+00 0.4038156E+01 0.1144021E-01 0.1710794E+00 -0.2144584E+00 -0.4337892E-01
141 2.364762 -3.165472 2.289011 0.2115795E+00 0.7907535E+00 0.2402911E+01 0.6546782E+01 0.1919824E-01 0.3474961E+00 -0.4973037E+00 -0.1498077E+00
142 3.669806 -0.834671 -0.780980 0.1849193E+00 0.6968243E+00 0.1806268E+01 0.5935539E+01 0.4700714E-01 0.2884719E+00 -0.4027377E+00 -0.1142658E+00
143 3.639852 -0.800124 0.664416 0.1699774E+00 0.6422171E+00 0.1506166E+01 0.5596502E+01 0.3915195E-01 0.2567932E+00 -0.3530322E+00 -0.9623895E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 109 1 13 2.349163 2.350861 27
2 112 1 24 1.984654 1.985284 26
3 92 1 26 1.757458 1.757539 24
4 128 1 33 2.179161 2.179835 27
5 117 1 39 1.956736 1.957348 27
6 141 1 41 1.764937 1.764970 24
7 118 2 5 1.767011 1.767049 24
8 60 3 15 2.371197 2.372825 31
9 52 3 23 1.792236 1.792308 24
10 134 3 25 1.894885 1.895363 26
11 132 3 34 2.000155 2.000689 25
12 76 3 40 2.110780 2.111247 30
13 58 3 43 1.771750 1.771767 24
14 90 4 16 2.601610 2.603589 34
15 127 4 22 1.836230 1.836683 23
16 139 4 27 1.897500 1.898174 25
17 114 4 35 1.888957 1.889626 27
18 107 4 38 2.120735 2.121398 26
19 124 4 44 1.761119 1.761143 26
20 111 5 13 2.325750 2.327258 27
21 110 5 18 1.922608 1.923147 24
22 91 5 28 1.752710 1.752745 24
23 89 5 29 2.293491 2.294043 28
24 116 5 39 1.980241 1.980938 26
25 123 6 8 1.760042 1.760080 25
26 67 6 15 2.628157 2.629585 31
27 140 6 20 1.971764 1.972452 25
28 125 6 27 2.017885 2.018582 27
29 113 6 31 1.835989 1.836406 25
30 106 6 40 1.878800 1.879364 24
31 59 7 9 1.755895 1.755928 27
32 64 7 16 2.489164 2.490775 32
33 53 7 19 1.989381 1.990985 27
34 49 7 25 2.026343 2.027017 28
35 133 7 32 1.882918 1.883492 26
36 80 7 38 1.865177 1.865826 26
37 100 10 16 2.315589 2.317049 27
38 85 10 17 1.757332 1.757501 24
39 99 10 24 1.914278 1.914791 24
40 70 10 32 2.093091 2.093737 27
41 94 10 35 2.126937 2.127575 27
42 137 10 37 1.768196 1.768237 25
43 122 11 13 2.695787 2.697485 31
44 129 11 20 1.932147 1.932812 26
45 130 11 22 2.147976 2.148567 27
46 142 11 29 1.819138 1.819412 24
47 143 11 33 1.852929 1.853460 23
48 131 11 42 1.761615 1.761657 25
49 136 12 15 2.336252 2.337843 27
50 103 12 18 1.970991 1.971572 24
51 84 12 21 1.754886 1.754928 24
52 138 12 30 1.766786 1.766825 22
53 95 12 31 2.250743 2.251271 26
54 69 12 34 1.944046 1.944718 26
55 104 13 36 1.770835 1.770865 24
56 56 14 19 3.225099 3.282857 35
57 83 14 36 1.649239 1.649252 23
58 81 15 36 1.768595 1.768617 24
59 135 16 36 1.754626 1.754668 24
60 73 17 26 3.171956 3.190072 35
61 50 19 45 0.997796 0.997870 21
62 48 23 45 1.793968 1.798871 26
63 78 25 27 3.205388 3.206326 35

Timing

Factor
Cpu 147398.27
System 432.61
Elapsed 148641.87


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