GENERAL INFO

Title: /VMo V01Mo09O31-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116121
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo9O31V
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: 0
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.33
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -265.5519 eV
Kinetic Energy 317.6938 eV
Coulomb (Steric+OrbInt) Energy -149.9786 eV
XC Energy -243.7834 eV
Solvation -1.5076 eV
Total Bonding Energy -343.1276 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000074142
Orthogonalized Fragments: 0.00038106384292
SCF: 0.00015822017969

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
-7.57802371 -7.54230839 -7.41488020 13.01127616

Quadrupole moment

XX YY ZZ XY XZ YZ
0.14418831 1.79073583 1.47833918 0.17787816 1.52927615 -0.32206647

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.571620 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.650 39.648 199.484 286.781
Internal Energy (kcal.mol-1): 0.889 0.889 114.840 116.618
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.531 186.492
G (kJ.mol-1 // kcal.mol-1) -32974.1 // -7881

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.505088 -2.422416 2.819888
Mo -0.077208 2.392197 -2.508783
Mo -0.044436 2.359623 2.812299
Mo 2.404992 -2.526245 -0.043619
Mo 2.351642 2.793923 -0.054307
Mo -2.429508 2.791734 0.516947
Mo -2.514654 -0.057730 2.438549
Mo 2.808305 -0.049935 2.362959
Mo 2.780272 0.480831 -2.424795
O 3.630042 -3.687606 -0.268906
O 3.477242 4.033637 0.277049
O -3.577549 3.974269 0.055693
O 0.975889 -1.055458 0.982701
O -1.011284 -1.013238 -0.975638
O 0.955359 0.965302 -1.041217
O -1.053390 0.961881 0.995403
O -3.295329 -0.986016 0.982884
O 2.688260 -1.174124 -1.323497
O 4.052291 0.297251 3.478997
O 3.014716 1.245410 1.064728
O 0.304586 3.487090 4.045383
O 1.257762 1.069212 3.022685
O -1.003370 0.926449 -3.272907
O -1.154979 -1.329087 2.726810
O -1.343994 2.688270 -1.147052
O -0.307833 3.612915 -3.673639
O 1.066635 3.012116 1.251548
O 0.938833 -3.304264 -0.957378
O 3.443053 -1.529980 1.420885
O 3.958429 0.013208 -3.574775
O 3.584377 1.750089 -1.420362
O -3.429492 1.624634 1.521448
O 1.774391 -1.407445 3.611059
O 1.603277 1.471142 -3.426649
O -1.517943 1.417626 3.461309
O -3.669097 -0.278321 3.670811
O -1.410587 3.595622 1.774918
O 1.495561 -3.431749 1.648764
O 1.400168 3.427065 -1.529718
O 0.046229 -3.564348 4.009282
V -0.079033 -0.080846 -0.054586
H -1.144784 0.934324 -4.245427
H -4.267207 -1.130185 1.004578
H 0.947868 -4.278168 -1.088632

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+3 4
3,+1 22

CP type: (3,-3) Atom

CP # x y z rho
1 0.505088 -2.422416 2.819888 0.1240648E+06
2 -0.077208 2.392197 -2.508783 0.1240647E+06
3 -0.044436 2.359623 2.812299 0.1240647E+06
4 2.404992 -2.526245 -0.043619 0.1240647E+06
5 2.351642 2.793923 -0.054307 0.1240647E+06
6 -2.429508 2.791734 0.516947 0.1240648E+06
7 -2.514654 -0.057730 2.438549 0.1240647E+06
8 2.808305 -0.049935 2.362959 0.1240647E+06
9 2.780272 0.480831 -2.424795 0.1240648E+06
10 3.630042 -3.687606 -0.268906 0.3196569E+03
11 3.477242 4.033637 0.277049 0.3196169E+03
12 -3.577549 3.974269 0.055693 0.3196012E+03
13 0.975889 -1.055458 0.982701 0.3189888E+03
14 -1.011284 -1.013238 -0.975638 0.3195729E+03
15 0.955359 0.965302 -1.041217 0.3189894E+03
16 -1.053390 0.961881 0.995403 0.3189886E+03
17 -3.295329 -0.986016 0.982884 0.3188525E+03
18 2.688260 -1.174124 -1.323497 0.3189697E+03
19 4.052291 0.297251 3.478997 0.3196170E+03
20 3.014716 1.245410 1.064728 0.3190575E+03
21 0.304586 3.487090 4.045383 0.3196172E+03
22 1.257762 1.069212 3.022685 0.3190578E+03
23 -1.003370 0.926449 -3.272907 0.3188517E+03
24 -1.154979 -1.329087 2.726810 0.3189694E+03
25 -1.343994 2.688270 -1.147052 0.3189695E+03
26 -0.307833 3.612915 -3.673639 0.3196570E+03
27 1.066635 3.012116 1.251548 0.3190585E+03
28 0.938833 -3.304264 -0.957378 0.3188511E+03
29 3.443053 -1.529980 1.420885 0.3191775E+03
30 3.958429 0.013208 -3.574775 0.3196008E+03
31 3.584377 1.750089 -1.420362 0.3192503E+03
32 -3.429492 1.624634 1.521448 0.3192147E+03
33 1.774391 -1.407445 3.611059 0.3192498E+03
34 1.603277 1.471142 -3.426649 0.3192151E+03
35 -1.517943 1.417626 3.461309 0.3191777E+03
36 -3.669097 -0.278321 3.670811 0.3196574E+03
37 -1.410587 3.595622 1.774918 0.3192501E+03
38 1.495561 -3.431749 1.648764 0.3192150E+03
39 1.400168 3.427065 -1.529718 0.3191771E+03
40 0.046229 -3.564348 4.009282 0.3196010E+03
41 -0.079033 -0.080846 -0.054586 0.1070718E+05
42 -1.144784 0.934324 -4.245427 0.4502343E+00
43 -4.267207 -1.130185 1.004578 0.4502433E+00
44 0.947868 -4.278168 -1.088632 0.4502572E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.946925 2.159574 1.050379 0.1775598E+00 0.6527287E+00 0.1627331E+01 0.5921814E+01 0.7529602E-01 0.2698438E+00 -0.3765055E+00 -0.1066617E+00
47 -1.788736 -0.725801 2.582164 0.1497441E+00 0.6389567E+00 0.1269107E+01 0.4553982E+01 0.9948292E-02 0.2277343E+00 -0.2957295E+00 -0.6799517E-01
48 -2.121443 -0.928280 0.068501 0.7470268E-02 0.3098653E-01 0.1714538E-02 0.6348444E+00 0.3118790E+00 0.5984072E-02 -0.4221512E-02 0.1762560E-02
52 0.257914 -3.034365 3.455149 0.2428622E+00 0.8913258E+00 0.3186383E+01 0.7308754E+01 0.1678464E-02 0.4199910E+00 -0.6171506E+00 -0.1971596E+00
53 0.448751 0.448610 -0.557082 0.1627410E+00 0.6874181E+00 0.1791388E+01 0.4862808E+01 0.1751614E-01 0.2538523E+00 -0.3358500E+00 -0.8199775E-01
58 0.446915 1.644216 -1.746617 0.5927103E-01 0.2305466E+00 0.1458209E+00 0.2693137E+01 0.1751735E-01 0.6429501E-01 -0.7095336E-01 -0.6658353E-02
61 0.651746 1.676698 2.904128 0.1658344E+00 0.6962756E+00 0.1565172E+01 0.4954006E+01 0.2682313E-01 0.2597690E+00 -0.3454691E+00 -0.8570010E-01
63 1.632590 1.849268 -0.559240 0.3653627E-01 0.1402750E+00 0.4508808E-01 0.1976241E+01 0.9059875E-01 0.3492988E-01 -0.3479101E-01 0.1388660E-03
64 1.828689 0.718759 -1.706944 0.5182712E-01 0.2118268E+00 0.1123936E+00 0.2343657E+01 0.1837091E-01 0.5598986E-01 -0.5902302E-01 -0.3033158E-02
66 2.689000 1.975009 0.530299 0.1070548E+00 0.4447504E+00 0.6040106E+00 0.3739732E+01 0.3219943E-01 0.1434270E+00 -0.1756665E+00 -0.3223944E-01
68 1.671645 2.889933 0.643971 0.1659665E+00 0.6967960E+00 0.1567679E+01 0.4956877E+01 0.2695338E-01 0.2600465E+00 -0.3458940E+00 -0.8584749E-01
69 0.029125 -2.126718 -0.895145 0.7481678E-02 0.3101189E-01 0.1718414E-02 0.6359408E+00 0.3135278E+00 0.5990386E-02 -0.4227801E-02 0.1762585E-02
71 3.123059 -0.838505 1.856936 0.1643805E+00 0.6198257E+00 0.1403864E+01 0.5483956E+01 0.6189804E-01 0.2449333E+00 -0.3349102E+00 -0.8997689E-01
72 2.724505 -0.386154 -1.842098 0.1149907E+00 0.4837767E+00 0.7116482E+00 0.3873226E+01 0.5309770E-02 0.1587035E+00 -0.1964628E+00 -0.3775930E-01
74 3.409535 0.228989 -3.041032 0.2428790E+00 0.8908273E+00 0.3185330E+01 0.7313686E+01 0.1625228E-02 0.4199392E+00 -0.6171715E+00 -0.1972323E+00
75 2.898035 0.642703 1.676026 0.1657473E+00 0.6959182E+00 0.1563437E+01 0.4952212E+01 0.2684833E-01 0.2595837E+00 -0.3451878E+00 -0.8560410E-01
76 3.474636 0.135208 2.961784 0.2466238E+00 0.8720858E+00 0.3206816E+01 0.7663825E+01 0.2342057E-02 0.4238273E+00 -0.6296332E+00 -0.2058059E+00
79 -2.966201 0.828236 1.951163 0.8791996E-01 0.3226022E+00 0.3438947E+00 0.3713284E+01 0.1119318E-01 0.1036801E+00 -0.1267097E+00 -0.2302956E-01
80 -1.715583 1.837499 0.751759 0.5204861E-01 0.2127750E+00 0.1135267E+00 0.2349855E+01 0.1775804E-01 0.5629544E-01 -0.5939713E-01 -0.3101687E-02
82 -1.855098 2.729904 -0.354827 0.1151513E+00 0.4844982E+00 0.7138936E+00 0.3876465E+01 0.5228686E-02 0.1590055E+00 -0.1968865E+00 -0.3788099E-01
83 -0.364641 -1.843934 2.763466 0.1150193E+00 0.4838995E+00 0.7119339E+00 0.3873847E+01 0.5074301E-02 0.1587563E+00 -0.1965377E+00 -0.3778139E-01
84 -0.564329 -0.566214 -0.534055 0.2564967E+00 0.1010167E+01 0.4475450E+01 0.7063548E+01 0.3066589E-04 0.4656679E+00 -0.6787941E+00 -0.2131262E+00
87 1.640158 -2.966071 -0.514525 0.1530082E+00 0.5843255E+00 0.1237818E+01 0.5161978E+01 0.1200017E+00 0.2230657E+00 -0.3000501E+00 -0.7698434E-01
89 1.655904 -1.762542 0.477331 0.5918246E-01 0.2301725E+00 0.1453024E+00 0.2690800E+01 0.1759210E-01 0.6416826E-01 -0.7079339E-01 -0.6625129E-02
92 2.250779 -0.764840 2.991568 0.8786403E-01 0.3434300E+00 0.3647992E+00 0.3484390E+01 0.1631942E-01 0.1070985E+00 -0.1283395E+00 -0.2124100E-01
94 2.972042 2.231312 -0.773382 0.8757212E-01 0.3422671E+00 0.3620612E+00 0.3476892E+01 0.1639209E-01 0.1066289E+00 -0.1276911E+00 -0.2106214E-01
96 -3.133235 -0.172058 3.099671 0.2484480E+00 0.9229451E+00 0.3415895E+01 0.7330999E+01 0.6985778E-02 0.4357454E+00 -0.6407545E+00 -0.2050091E+00
97 0.735834 -1.713139 1.861909 0.5218825E-01 0.2134099E+00 0.1142833E+00 0.2353350E+01 0.1745011E-01 0.5649448E-01 -0.5963650E-01 -0.3142017E-02
98 1.182364 -1.877820 3.230294 0.1899088E+00 0.6944874E+00 0.1884594E+01 0.6225734E+01 0.6072774E-01 0.2959018E+00 -0.4181818E+00 -0.1222800E+00
99 2.142970 1.006865 -2.943158 0.1777303E+00 0.6532312E+00 0.1630368E+01 0.5926735E+01 0.7520004E-01 0.2701855E+00 -0.3770633E+00 -0.1068777E+00
100 2.955586 3.457946 0.122334 0.2466043E+00 0.8721939E+00 0.3206787E+01 0.7661863E+01 0.2282363E-02 0.4238086E+00 -0.6295687E+00 -0.2057601E+00
101 -0.742845 2.540005 -1.781730 0.1498647E+00 0.6397658E+00 0.1272065E+01 0.4554326E+01 0.9939970E-02 0.2280319E+00 -0.2961224E+00 -0.6809045E-01
102 -0.763832 2.981766 2.253149 0.8782412E-01 0.3433394E+00 0.3644968E+00 0.3482672E+01 0.1633317E-01 0.1070457E+00 -0.1282565E+00 -0.2121082E-01
103 0.807899 1.903063 -2.961813 0.8759220E-01 0.3213609E+00 0.3409214E+00 0.3704496E+01 0.1114751E-01 0.1031635E+00 -0.1259868E+00 -0.2282326E-01
104 0.535806 2.691391 1.987064 0.1066473E+00 0.4429513E+00 0.5987379E+00 0.3731132E+01 0.3229429E-01 0.1426881E+00 -0.1746384E+00 -0.3195030E-01
105 0.702659 2.913955 -1.982495 0.1034863E+00 0.4027078E+00 0.5241820E+00 0.3903263E+01 0.2997744E-01 0.1326127E+00 -0.1645485E+00 -0.3193578E-01
106 -0.560833 1.639893 1.873707 0.3645850E-01 0.1399240E+00 0.4483407E-01 0.1974175E+01 0.9047418E-01 0.3483044E-01 -0.3467987E-01 0.1505662E-03
107 0.141685 2.964567 3.472784 0.2466324E+00 0.8722511E+00 0.3207487E+01 0.7662816E+01 0.2317001E-02 0.4238710E+00 -0.6296792E+00 -0.2058082E+00
108 1.921793 -2.972834 0.847507 0.8778888E-01 0.3220421E+00 0.3426399E+00 0.3710505E+01 0.1120505E-01 0.1034628E+00 -0.1264151E+00 -0.2295227E-01
109 1.861753 -0.564602 1.652251 0.3643726E-01 0.1398596E+00 0.4477592E-01 0.1973167E+01 0.9062800E-01 0.3480852E-01 -0.3465215E-01 0.1563674E-03
110 1.988331 0.534615 2.698605 0.1069160E+00 0.4441935E+00 0.6022981E+00 0.3736331E+01 0.3227783E-01 0.1431845E+00 -0.1753206E+00 -0.3213613E-01
111 -3.044732 3.423324 0.268520 0.2428794E+00 0.8912409E+00 0.3186432E+01 0.7310309E+01 0.1627221E-02 0.4200088E+00 -0.6172073E+00 -0.1971985E+00
112 -1.755907 0.459679 1.682222 0.5922726E-01 0.2303342E+00 0.1455555E+00 0.2692304E+01 0.1777870E-01 0.6422778E-01 -0.7087200E-01 -0.6644224E-02
113 -1.979250 0.720890 2.953816 0.1032339E+00 0.4017946E+00 0.5215182E+00 0.3896247E+01 0.2957156E-01 0.1321945E+00 -0.1639404E+00 -0.3174590E-01
114 -0.575259 0.451157 0.476803 0.1625756E+00 0.6868004E+00 0.1787484E+01 0.4858939E+01 0.1756637E-01 0.2535135E+00 -0.3353268E+00 -0.8181336E-01
115 -0.554961 1.627431 -2.941332 0.1530118E+00 0.5841993E+00 0.1237646E+01 0.5163296E+01 0.1201779E+00 0.2230496E+00 -0.3000495E+00 -0.7699981E-01
117 3.062271 -3.148535 -0.160466 0.2483827E+00 0.9225544E+00 0.3413353E+01 0.7330890E+01 0.6970209E-02 0.4355568E+00 -0.6404749E+00 -0.2049182E+00
118 2.546045 -1.804279 -0.716197 0.1498841E+00 0.6398511E+00 0.1272258E+01 0.4554703E+01 0.9789424E-02 0.2280724E+00 -0.2961819E+00 -0.6810958E-01
119 2.928370 -1.990981 0.729435 0.1033080E+00 0.4020837E+00 0.5222832E+00 0.3898103E+01 0.2965104E-01 0.1323208E+00 -0.1641206E+00 -0.3179984E-01
120 -0.935789 0.021702 -2.093205 0.7510498E-02 0.3115063E-01 0.1734597E-02 0.6371782E+00 0.3112919E+00 0.6018793E-02 -0.4249928E-02 0.1768865E-02
121 -0.829621 1.853452 3.134728 0.1645042E+00 0.6203093E+00 0.1406179E+01 0.5486559E+01 0.6197947E-01 0.2451917E+00 -0.3353061E+00 -0.9011437E-01
122 0.454871 -0.577187 0.474698 0.1626282E+00 0.6870058E+00 0.1788902E+01 0.4860108E+01 0.1760597E-01 0.2536227E+00 -0.3354940E+00 -0.8187128E-01
123 -4.051733 -1.096143 1.003202 0.3294731E+00 -0.1780139E+01 0.6324736E+01 -0.6084048E+01 0.5247730E-02 0.1545789E+00 -0.7541925E+00 -0.5996136E+00
124 -1.111357 0.936005 -4.029835 0.3294429E+00 -0.1779636E+01 0.6322733E+01 -0.6084835E+01 0.5281886E-02 0.1545936E+00 -0.7540963E+00 -0.5995026E+00
125 1.840534 3.107803 -0.840271 0.1641638E+00 0.6188365E+00 0.1399538E+01 0.5480659E+01 0.6179504E-01 0.2444574E+00 -0.3342057E+00 -0.8974828E-01
126 3.197621 1.158151 -1.885726 0.1900151E+00 0.6948505E+00 0.1886764E+01 0.6228285E+01 0.6073377E-01 0.2961304E+00 -0.4185481E+00 -0.1224178E+00
127 -2.955709 -0.536759 1.679499 0.1530110E+00 0.5843545E+00 0.1237821E+01 0.5161881E+01 0.1206210E+00 0.2230744E+00 -0.3000603E+00 -0.7698581E-01
128 -1.882769 3.208935 1.188262 0.1899529E+00 0.6945986E+00 0.1885475E+01 0.6227147E+01 0.6073175E-01 0.2959901E+00 -0.4183306E+00 -0.1223404E+00
129 1.031038 -2.944845 2.185537 0.1775486E+00 0.6525717E+00 0.1626746E+01 0.5922618E+01 0.7537682E-01 0.2698008E+00 -0.3764587E+00 -0.1066579E+00
130 -0.196905 3.047129 -3.132989 0.2483824E+00 0.9227472E+00 0.3413915E+01 0.7329347E+01 0.6974856E-02 0.4355884E+00 -0.6404901E+00 -0.2049017E+00
131 0.949290 -4.062246 -1.057468 0.3294625E+00 -0.1779925E+01 0.6324509E+01 -0.6084452E+01 0.5270076E-02 0.1545904E+00 -0.7541619E+00 -0.5995716E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -0.026241 2.391082 0.007815 0.4323402E-02 0.1719291E-01 0.1844419E-03 0.4598751E+00 -0.2586674E+00 0.3194926E-02 -0.2091625E-02 0.1103301E-02
50 1.049309 1.046349 1.059307 0.4069595E-02 0.1438518E-01 0.7268195E-04 0.4969162E+00 -0.3796223E-02 0.2695373E-02 -0.1794451E-02 0.9009220E-03
54 0.003499 -0.018417 2.414308 0.4330567E-02 0.1721896E-01 0.1846063E-03 0.4604484E+00 -0.2577373E+00 0.3200178E-02 -0.2095616E-02 0.1104561E-02
77 2.392653 -0.009705 -0.014047 0.4324127E-02 0.1719914E-01 0.1845319E-03 0.4598367E+00 -0.2567222E+00 0.3196057E-02 -0.2092329E-02 0.1103729E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.918958 -0.547461 0.372980 0.6599819E-02 0.2621081E-01 0.6324383E-03 0.6105006E+00 -0.1649674E+01 0.5035207E-02 -0.3517711E-02 0.1517496E-02
51 -1.059997 2.208046 1.579377 0.2204773E-01 0.7557444E-01 0.6293425E-02 0.1580683E+01 -0.2024282E+01 0.1757321E-01 -0.1625281E-01 0.1320401E-02
55 0.471083 0.446936 1.694397 0.7142985E-02 0.2577899E-01 0.4952348E-03 0.7081853E+00 -0.1375301E+01 0.5057177E-02 -0.3669607E-02 0.1387570E-02
56 1.496550 -0.519607 -0.530302 0.9819777E-02 0.3604314E-01 0.9798119E-03 0.8609144E+00 -0.1387070E+01 0.7300108E-02 -0.5589433E-02 0.1710676E-02
57 0.444320 1.675091 0.479703 0.7142947E-02 0.2577980E-01 0.4952878E-03 0.7081567E+00 -0.1375345E+01 0.5057305E-02 -0.3669661E-02 0.1387644E-02
59 -0.551038 1.494981 -0.495245 0.9828536E-02 0.3606310E-01 0.9808795E-03 0.8617174E+00 -0.1387038E+01 0.7305358E-02 -0.5594942E-02 0.1710417E-02
60 1.089081 1.380170 -2.235252 0.3061081E-01 0.1188537E+00 0.1845635E-01 0.1736702E+01 -0.2997414E+01 0.2840951E-01 -0.2710559E-01 0.1303915E-02
62 1.347362 2.177523 -1.053137 0.2863195E-01 0.1104475E+00 0.1616354E-01 0.1671895E+01 -0.3385908E+01 0.2610193E-01 -0.2459200E-01 0.1509932E-02
65 1.759262 1.754984 1.759427 0.1146731E-01 0.5714628E-01 0.2191250E-02 0.7031711E+00 -0.1247489E+01 0.1119870E-01 -0.8110824E-02 0.3087873E-02
67 -0.017481 2.703250 -0.046545 0.4414507E-02 0.1763963E-01 0.3232781E-03 0.4640814E+00 -0.2234499E+01 0.3281030E-02 -0.2152154E-02 0.1128876E-02
70 2.705738 -0.063153 -0.006098 0.4415862E-02 0.1764964E-01 0.3238972E-03 0.4640554E+00 -0.2242209E+01 0.3282873E-02 -0.2153337E-02 0.1129536E-02
73 1.569984 -1.060006 2.223983 0.2205555E-01 0.7562573E-01 0.6297083E-02 0.1580545E+01 -0.2021899E+01 0.1758470E-01 -0.1626297E-01 0.1321732E-02
78 -2.242372 1.102956 1.421142 0.3066024E-01 0.1190719E+00 0.1851105E-01 0.1738187E+01 -0.2989154E+01 0.2846903E-01 -0.2717009E-01 0.1298940E-02
81 -0.508474 -0.544544 1.525446 0.9833779E-02 0.3608471E-01 0.9820265E-03 0.8619672E+00 -0.1387022E+01 0.7310111E-02 -0.5599045E-02 0.1711066E-02
85 -0.049179 -0.007776 2.729027 0.4423642E-02 0.1767724E-01 0.3248717E-03 0.4646921E+00 -0.2239314E+01 0.3288477E-02 -0.2157643E-02 0.1130834E-02
86 -0.554163 0.330097 -1.894254 0.6628373E-02 0.2630062E-01 0.6365565E-03 0.6128093E+00 -0.1649000E+01 0.5054989E-02 -0.3534824E-02 0.1520166E-02
88 0.337217 -1.924054 -0.517468 0.6610401E-02 0.2622624E-01 0.6336818E-03 0.6117728E+00 -0.1651142E+01 0.5039561E-02 -0.3522562E-02 0.1516999E-02
90 1.398119 -2.245970 1.122961 0.3065904E-01 0.1190325E+00 0.1846392E-01 0.1738649E+01 -0.2967611E+01 0.2846191E-01 -0.2716569E-01 0.1296220E-02
91 2.190503 -1.059676 1.369183 0.2857086E-01 0.1101641E+00 0.1609017E-01 0.1670239E+01 -0.3397219E+01 0.2602737E-01 -0.2451371E-01 0.1513662E-02
93 1.677564 0.463251 0.456590 0.7147017E-02 0.2581025E-01 0.4963619E-03 0.7079929E+00 -0.1375145E+01 0.5063103E-02 -0.3673644E-02 0.1389459E-02
95 2.199886 1.552167 -1.060512 0.2203320E-01 0.7556966E-01 0.6300708E-02 0.1579046E+01 -0.2028779E+01 0.1756694E-01 -0.1624147E-01 0.1325472E-02
116 -1.053745 1.357482 2.207025 0.2857890E-01 0.1101973E+00 0.1610627E-01 0.1670519E+01 -0.3403491E+01 0.2603650E-01 -0.2452367E-01 0.1512832E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 97 1 13 2.337837 2.338166 27
2 83 1 24 1.989938 1.990229 23
3 98 1 33 1.807553 1.807919 23
4 129 1 39 1.836115 1.836679 22
5 52 1 41 1.711496 1.711555 24
6 117 2 5 1.703015 1.703078 22
7 58 3 15 2.292591 2.293206 27
8 115 3 23 1.894750 1.896348 23
9 101 3 25 1.883273 1.883517 23
10 130 3 26 1.703006 1.703070 22
11 103 3 34 2.124818 2.125859 25
12 105 3 40 2.052355 2.053226 27
13 106 4 16 2.504553 2.504880 29
14 107 4 21 1.706896 1.706908 20
15 61 4 22 1.845302 1.845872 23
16 104 4 27 2.023900 2.024254 27
17 121 4 35 1.865421 1.866133 23
18 102 4 38 2.114291 2.115435 25
19 89 5 13 2.293225 2.293838 27
20 118 5 18 1.883231 1.883476 24
21 87 5 28 1.894701 1.896306 23
22 119 5 29 2.053019 2.053893 29
23 108 5 39 2.123950 2.124989 25
24 100 6 8 1.706945 1.706957 20
25 63 6 15 2.503488 2.503820 29
26 66 6 20 2.022325 2.022679 26
27 68 6 27 1.845022 1.845593 24
28 94 6 31 2.115498 2.116648 26
29 125 6 40 1.866282 1.866999 23
30 111 7 9 1.711474 1.711532 23
31 80 7 16 2.339013 2.339340 27
32 82 7 25 1.989457 1.989745 23
33 45 7 32 1.836059 1.836623 22
34 128 7 38 1.807464 1.807829 23
35 112 10 16 2.292939 2.293554 27
36 127 10 17 1.894765 1.896349 23
37 47 10 24 1.883656 1.883901 23
38 79 10 32 2.123288 2.124334 26
39 113 10 35 2.053325 2.054195 25
40 96 10 37 1.702901 1.702965 24
41 109 11 13 2.504783 2.505110 29
42 76 11 19 1.706921 1.706933 20
43 75 11 20 1.845516 1.846086 22
44 110 11 22 2.022848 2.023201 27
45 71 11 29 1.865727 1.866448 26
46 92 11 33 2.114134 2.115281 26
47 64 12 15 2.340791 2.341118 27
48 72 12 18 1.990025 1.990315 23
49 74 12 30 1.711484 1.711540 22
50 126 12 31 1.807342 1.807707 23
51 99 12 34 1.835686 1.836248 22
52 122 13 36 1.771636 1.771744 22
53 48 14 17 3.008889 3.019922 33
54 120 14 23 3.006641 3.017679 33
55 69 14 28 3.008669 3.019760 33
56 84 14 36 1.608348 1.608348 20
57 53 15 36 1.771393 1.771503 23
58 114 16 36 1.771758 1.771867 22
59 123 17 43 0.982752 0.983002 17
60 124 23 42 0.982779 0.983029 17
61 131 28 44 0.982750 0.983006 20

Timing

Factor
Cpu 20033.24
System 1351.36
Elapsed 21893.51


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