GENERAL INFO

Title: /PMoW P01Mo00W09O34-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115213
Program: ADF 2019
Author: Buils, Jordi
Formula: HO34PW9
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.43

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -321.6662 eV
Kinetic Energy 350.9526 eV
Coulomb (Steric+OrbInt) Energy 12.7254 eV
XC Energy -364.4136 eV
Solvation -80.0714 eV
Total Bonding Energy -402.4732 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000054198
Orthogonalized Fragments: 0.00040047169755
SCF: 0.00030244241043

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
-21.32176741 -9.20036875 0.98915989 23.24312775

Quadrupole moment

XX YY ZZ XY XZ YZ
40.58326752 57.12454765 -0.92239518 0.30688582 2.15988482 -40.89015333

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.401582 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.974 40.966 198.491 288.431
Internal Energy (kcal.mol-1): 0.889 0.889 109.831 111.609
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 183.034 188.996
G (kJ.mol-1 // kcal.mol-1) -38723.1 // -9255

QTAIM

Geometry in the CP search

Atom x y z
W 1.812061 -2.626009 1.718764
W -1.828699 2.488022 -1.860437
W 1.784219 2.489079 1.887466
W 1.796512 -2.647747 -1.721416
W 1.688651 2.531865 -1.871755
W -1.700517 2.617295 1.874614
W -0.150580 -0.029013 3.514050
W 3.672015 -0.139239 -0.034060
W -0.120169 -0.024552 -3.539151
O 2.721172 -3.673546 -2.825134
O 2.776452 3.778884 -2.475231
O -2.705188 3.887697 2.548660
O 1.215011 -1.032140 -0.008032
O -1.377924 -1.032531 0.014208
O -0.070970 0.797070 -1.277960
O -0.039980 0.802811 1.274920
O -1.467240 -1.158222 3.208485
O 1.276016 -1.200634 -2.904799
O -3.061789 1.323766 1.335103
O 2.969016 1.208343 -1.251983
O -1.442203 -1.155344 -3.253303
O 3.045209 1.213916 1.339688
O -3.080726 1.309143 -1.344087
O 1.266316 -1.184803 2.910081
O -1.638615 3.072843 0.006971
O 0.237555 -3.421115 1.713515
O 1.604162 2.998540 0.037776
O 0.219141 -3.433008 -1.709883
O 3.545219 -1.408940 -1.370630
O 0.109088 -0.141053 -5.288589
O 1.377919 1.503088 -3.395764
O -1.382608 1.550978 3.432179
O 3.522601 -1.382108 1.342506
O -1.320426 1.553915 -3.472007
O 1.315666 1.526089 3.421052
O 0.042136 -0.143289 5.268218
O 0.021040 3.418992 2.097663
O 2.359440 -3.384945 -0.001637
O 0.010499 3.393294 -2.057310
O 2.746164 -3.640876 2.824278
O 5.392155 0.242119 -0.035793
O -2.773321 3.809508 -2.544706
O 2.820920 3.758386 2.528838
P -0.155484 -0.178027 0.000745
H -3.054620 1.154000 0.341988

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 1.812061 -2.626009 1.718764 0.4361415E+07
2 -1.828699 2.488022 -1.860437 0.4361415E+07
3 1.784219 2.489079 1.887466 0.4361415E+07
4 1.796512 -2.647747 -1.721416 0.4361415E+07
5 1.688651 2.531865 -1.871755 0.4361415E+07
6 -1.700517 2.617295 1.874614 0.4361415E+07
7 -0.150580 -0.029013 3.514050 0.4361415E+07
8 3.672015 -0.139239 -0.034060 0.4361415E+07
9 -0.120169 -0.024552 -3.539151 0.4361415E+07
10 2.721172 -3.673546 -2.825134 0.3191850E+03
11 2.776452 3.778884 -2.475231 0.3191992E+03
12 -2.705188 3.887697 2.548660 0.3192293E+03
13 1.215011 -1.032140 -0.008032 0.3188011E+03
14 -1.377924 -1.032531 0.014208 0.3189435E+03
15 -0.070970 0.797070 -1.277960 0.3187986E+03
16 -0.039980 0.802811 1.274920 0.3187980E+03
17 -1.467240 -1.158222 3.208485 0.3192532E+03
18 1.276016 -1.200634 -2.904799 0.3188091E+03
19 -3.061789 1.323766 1.335103 0.3187076E+03
20 2.969016 1.208343 -1.251983 0.3188475E+03
21 -1.442203 -1.155344 -3.253303 0.3192434E+03
22 3.045209 1.213916 1.339688 0.3188818E+03
23 -3.080726 1.309143 -1.344087 0.3191623E+03
24 1.266316 -1.184803 2.910081 0.3188087E+03
25 -1.638615 3.072843 0.006971 0.3188470E+03
26 0.237555 -3.421115 1.713515 0.3192402E+03
27 1.604162 2.998540 0.037776 0.3188658E+03
28 0.219141 -3.433008 -1.709883 0.3192414E+03
29 3.545219 -1.408940 -1.370630 0.3189913E+03
30 0.109088 -0.141053 -5.288589 0.3191855E+03
31 1.377919 1.503088 -3.395764 0.3189784E+03
32 -1.382608 1.550978 3.432179 0.3189076E+03
33 3.522601 -1.382108 1.342506 0.3189771E+03
34 -1.320426 1.553915 -3.472007 0.3188846E+03
35 1.315666 1.526089 3.421052 0.3189762E+03
36 0.042136 -0.143289 5.268218 0.3191872E+03
37 0.021040 3.418992 2.097663 0.3189250E+03
38 2.359440 -3.384945 -0.001637 0.3188802E+03
39 0.010499 3.393294 -2.057310 0.3189364E+03
40 2.746164 -3.640876 2.824278 0.3191863E+03
41 5.392155 0.242119 -0.035793 0.3191987E+03
42 -2.773321 3.809508 -2.544706 0.3192014E+03
43 2.820920 3.758386 2.528838 0.3192072E+03
44 -0.155484 -0.178027 0.000745 0.2439647E+04
45 -3.054620 1.154000 0.341988 0.4322141E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.289493 0.359306 -0.116660 0.5957271E-02 0.2191406E-01 0.4876163E-03 0.6156055E+00 -0.1894005E+01 0.4214445E-02 -0.2950373E-02 0.1264071E-02
50 -2.518421 1.908751 -0.032044 0.1493245E-01 0.7007137E-01 0.3820572E-02 0.8904808E+00 -0.1419187E+01 0.1427845E-01 -0.1103905E-01 0.3239397E-02
53 -0.018091 2.998626 -0.148078 0.5616488E-02 0.2319548E-01 0.6436775E-03 0.5272111E+00 -0.3677251E+01 0.4375452E-02 -0.2952033E-02 0.1423419E-02
57 -1.113044 -0.832065 1.648159 0.6240634E-02 0.2401517E-01 0.7104708E-03 0.6069814E+00 -0.3498802E+01 0.4609894E-02 -0.3215994E-02 0.1393899E-02
62 0.596212 1.069929 -2.366326 0.2366842E-01 0.9267763E-01 0.1188016E-01 0.1450732E+01 -0.4591940E+01 0.2104837E-01 -0.1892733E-01 0.2121037E-02
63 1.619625 0.443017 0.814341 0.6198183E-02 0.2455258E-01 0.4483214E-03 0.5869801E+00 -0.1371971E+01 0.4692591E-02 -0.3247038E-02 0.1445553E-02
65 1.553197 0.451804 -0.803072 0.6760732E-02 0.2746122E-01 0.5701405E-03 0.6065726E+00 -0.1388798E+01 0.5270921E-02 -0.3676537E-02 0.1594384E-02
70 0.754271 -0.635245 1.523910 0.9252352E-02 0.3974289E-01 0.1195432E-02 0.7070346E+00 -0.1387614E+01 0.7794632E-02 -0.5653541E-02 0.2141091E-02
71 2.332393 -1.249426 -0.701155 0.2136276E-01 0.8168768E-01 0.9196313E-02 0.1387454E+01 -0.4565316E+01 0.1833703E-01 -0.1625213E-01 0.2084893E-02
72 2.088401 -0.000438 -2.045540 0.4520149E-02 0.1849591E-01 0.4028366E-03 0.4603894E+00 -0.4042842E+01 0.3437457E-02 -0.2250936E-02 0.1186521E-02
75 2.136215 -0.007426 2.077239 0.4536677E-02 0.1843282E-01 0.4033623E-03 0.4647840E+00 -0.4000575E+01 0.3429106E-02 -0.2250008E-02 0.1179098E-02
79 2.518208 1.788266 0.046368 0.1270682E-01 0.6335539E-01 0.2687885E-02 0.7525885E+00 -0.1261133E+01 0.1254592E-01 -0.9252994E-02 0.3292927E-02
84 0.113304 2.074514 1.668357 0.2113892E-01 0.7913193E-01 0.8263793E-02 0.1407341E+01 -0.3469847E+01 0.1782889E-01 -0.1587480E-01 0.1954093E-02
89 -1.781526 0.485287 0.746129 0.6472797E-02 0.2585867E-01 0.6400645E-03 0.5990921E+00 -0.1736310E+01 0.4955267E-02 -0.3445866E-02 0.1509401E-02
91 2.985946 -2.000169 -0.013439 0.1222877E-01 0.5633115E-01 0.2039592E-02 0.7940281E+00 -0.1232009E+01 0.1125221E-01 -0.8421639E-02 0.2830574E-02
95 2.335904 -1.214331 0.661511 0.2218753E-01 0.8653233E-01 0.1060642E-01 0.1395135E+01 -0.6082888E+01 0.1945224E-01 -0.1727139E-01 0.2180848E-02
98 0.741405 -0.626673 -1.536271 0.9156594E-02 0.3946137E-01 0.1179890E-02 0.6998382E+00 -0.1389116E+01 0.7727585E-02 -0.5589828E-02 0.2137757E-02
99 -0.802221 1.651119 0.005614 0.7425669E-02 0.3034945E-01 0.6859128E-03 0.6417340E+00 -0.1371530E+01 0.5869753E-02 -0.4152143E-02 0.1717609E-02
100 -1.854857 0.426976 -0.721587 0.6403410E-02 0.2492132E-01 0.6581470E-03 0.6105588E+00 -0.2097456E+01 0.4787551E-02 -0.3344772E-02 0.1442780E-02
102 -0.764847 1.248026 2.257123 0.2480434E-01 0.9616330E-01 0.1287946E-01 0.1511762E+01 -0.4654978E+01 0.2208455E-01 -0.2012827E-01 0.1956276E-02
105 -0.768163 1.221698 -2.280147 0.2528116E-01 0.9851025E-01 0.1360302E-01 0.1523328E+01 -0.4972945E+01 0.2267102E-01 -0.2071447E-01 0.1956544E-02
109 -0.121614 2.067176 -1.652844 0.2207571E-01 0.8414217E-01 0.9668957E-02 0.1422735E+01 -0.4175758E+01 0.1901170E-01 -0.1698785E-01 0.2023847E-02
111 -0.022661 2.030911 2.855304 0.1227338E-01 0.5731939E-01 0.2044774E-02 0.7850883E+00 -0.1204840E+01 0.1142826E-01 -0.8526681E-02 0.2901583E-02
114 1.723341 -2.206040 -0.000088 0.2653147E-01 0.1047140E+00 0.1547948E-01 0.1553140E+01 -0.5402031E+01 0.2422881E-01 -0.2227912E-01 0.1949688E-02
122 -0.001050 2.019735 -2.848084 0.1217121E-01 0.5650061E-01 0.1989759E-02 0.7854462E+00 -0.1205747E+01 0.1126586E-01 -0.8406566E-02 0.2859293E-02
126 0.684002 1.630854 -0.012692 0.7243515E-02 0.2988720E-01 0.6610576E-03 0.6252352E+00 -0.1367461E+01 0.5759806E-02 -0.4047811E-02 0.1711995E-02
127 0.611541 1.106758 2.348886 0.2427470E-01 0.9725657E-01 0.1346261E-01 0.1441951E+01 -0.6462041E+01 0.2205273E-01 -0.1979132E-01 0.2261413E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -3.059296 1.226359 -0.215741 0.4618728E-01 0.1261951E+00 0.8817714E-01 0.3246693E+01 0.9340397E-02 0.3810406E-01 -0.4465933E-01 -0.6555273E-02
49 -2.497721 1.851888 -1.576893 0.2096453E+00 0.8145930E+00 0.2428080E+01 0.6258654E+01 0.2084456E-01 0.3481928E+00 -0.4927374E+00 -0.1445446E+00
51 -2.410269 1.929683 1.566851 0.1420095E+00 0.5379544E+00 0.1035173E+01 0.4951422E+01 0.1105248E+00 0.2006441E+00 -0.2667995E+00 -0.6615545E-01
52 -1.520959 2.036534 2.692470 0.1531111E+00 0.6107837E+00 0.1271424E+01 0.4943908E+01 0.5288475E-01 0.2276164E+00 -0.3025368E+00 -0.7492045E-01
54 -1.245375 -0.958823 1.636127 0.6269217E-02 0.2374645E-01 0.8682266E-03 0.6185432E+00 0.2144084E+01 0.4569750E-02 -0.3202887E-02 0.1366862E-02
55 -2.134352 0.256536 -0.612998 0.6598652E-02 0.2451566E-01 0.9314623E-03 0.6525218E+00 0.4572849E+00 0.4752484E-02 -0.3376055E-02 0.1376430E-02
56 -2.173694 0.241546 0.550869 0.7081252E-02 0.2703312E-01 0.1170750E-02 0.6656312E+00 0.2973881E+00 0.5255274E-02 -0.3752268E-02 0.1503007E-02
58 0.616948 0.789761 3.447558 0.8802928E-01 0.3561610E+00 0.3765507E+00 0.3370378E+01 0.1441113E-01 0.1093767E+00 -0.1297132E+00 -0.2033647E-01
59 0.663481 0.779900 -3.445938 0.8684477E-01 0.3502770E+00 0.3637893E+00 0.3350485E+01 0.1202546E-01 0.1072794E+00 -0.1269896E+00 -0.1971016E-01
60 -0.834454 -0.632645 -3.382628 0.2273475E+00 0.8862415E+00 0.2901319E+01 0.6584833E+01 0.9793170E-02 0.3908633E+00 -0.5601661E+00 -0.1693029E+00
61 0.003807 -0.086110 -4.482912 0.2249213E+00 0.8324881E+00 0.2726822E+01 0.6885775E+01 0.1898389E-01 0.3775949E+00 -0.5470678E+00 -0.1694729E+00
64 -0.862359 -0.635865 3.347002 0.2282565E+00 0.8930725E+00 0.2935473E+01 0.6578068E+01 0.1085986E-01 0.3936242E+00 -0.5639804E+00 -0.1703561E+00
66 -0.849818 2.950726 -1.956794 0.1068164E+00 0.4325076E+00 0.5790930E+00 0.3831331E+01 0.8958963E-02 0.1411296E+00 -0.1741323E+00 -0.3300268E-01
67 -0.775545 3.028422 1.986437 0.1536491E+00 0.6220826E+00 0.1291540E+01 0.4882570E+01 0.4841570E-01 0.2302372E+00 -0.3049537E+00 -0.7471653E-01
68 0.945066 -3.070566 -1.712939 0.2279186E+00 0.8838926E+00 0.2905670E+01 0.6629995E+01 0.9107525E-02 0.3914906E+00 -0.5620080E+00 -0.1705174E+00
69 0.962206 -3.053821 1.713305 0.2268653E+00 0.8835172E+00 0.2884675E+01 0.6581802E+01 0.9918695E-02 0.3895502E+00 -0.5582210E+00 -0.1686709E+00
76 1.512538 1.971505 -2.677306 0.1751794E+00 0.6801681E+00 0.1659346E+01 0.5556509E+01 0.4109022E-01 0.2708347E+00 -0.3716274E+00 -0.1007927E+00
80 0.856473 1.615144 1.558493 0.3282079E-01 0.1205827E+00 0.3295563E-01 0.1922693E+01 0.9604996E-01 0.2975726E-01 -0.2936885E-01 0.3884101E-03
81 1.520810 1.965508 2.697412 0.1728486E+00 0.6721976E+00 0.1611073E+01 0.5498268E+01 0.4207418E-01 0.2660297E+00 -0.3640100E+00 -0.9798031E-01
82 1.642163 2.763189 -0.854195 0.1310353E+00 0.5466994E+00 0.9449608E+00 0.4261003E+01 0.1511961E-01 0.1881786E+00 -0.2396823E+00 -0.5150371E-01
83 1.685275 2.744679 0.898777 0.1456338E+00 0.6064968E+00 0.1185330E+01 0.4580241E+01 0.9515959E-02 0.2168287E+00 -0.2820332E+00 -0.6520451E-01
85 0.844280 2.966364 1.989700 0.1219054E+00 0.4870637E+00 0.7741505E+00 0.4240323E+01 0.1196074E-01 0.1672318E+00 -0.2126976E+00 -0.4546583E-01
86 2.296267 -3.200910 -2.316296 0.2251338E+00 0.8309156E+00 0.2726055E+01 0.6909671E+01 0.1801587E-01 0.3777090E+00 -0.5476891E+00 -0.1699801E+00
87 2.088822 -3.022484 -0.800130 0.1389264E+00 0.5408324E+00 0.1010326E+01 0.4748157E+01 0.3692891E-01 0.1971370E+00 -0.2590658E+00 -0.6192886E-01
88 2.095759 -3.012337 0.797500 0.1374289E+00 0.5340238E+00 0.9853643E+00 0.4722618E+01 0.3515449E-01 0.1940869E+00 -0.2546679E+00 -0.6058096E-01
90 2.316872 -3.173313 2.314580 0.2252509E+00 0.8316412E+00 0.2730309E+01 0.6909631E+01 0.1875138E-01 0.3780374E+00 -0.5481646E+00 -0.1701271E+00
93 2.704676 -1.987376 -1.525097 0.8097205E-01 0.3260689E+00 0.3103501E+00 0.3202794E+01 0.7028561E-02 0.9785864E-01 -0.1142000E+00 -0.1634140E-01
94 2.700887 -1.962168 1.509023 0.8585059E-01 0.3466769E+00 0.3549374E+00 0.3320935E+01 0.1033009E-01 0.1057500E+00 -0.1248307E+00 -0.1908073E-01
96 3.284033 0.578617 -0.671335 0.1374435E+00 0.5780398E+00 0.1056320E+01 0.4363775E+01 0.1069785E-01 0.2014415E+00 -0.2583730E+00 -0.5693151E-01
97 3.327679 0.577645 0.683717 0.1123672E+00 0.4712713E+00 0.6796009E+00 0.3825971E+01 0.1273349E-01 0.1536731E+00 -0.1895285E+00 -0.3585531E-01
101 -1.545537 1.981144 -2.706429 0.1468831E+00 0.5776352E+00 0.1149586E+01 0.4878048E+01 0.4547889E-01 0.2136780E+00 -0.2829473E+00 -0.6926924E-01
103 -0.794260 0.809778 3.452552 0.1219983E+00 0.4755561E+00 0.7622354E+00 0.4348450E+01 0.2428508E-01 0.1654232E+00 -0.2119573E+00 -0.4653416E-01
104 -0.094388 0.375358 2.348558 0.4874104E-01 0.1813335E+00 0.8840263E-01 0.2471495E+01 0.2021354E-01 0.4889579E-01 -0.5245820E-01 -0.3562410E-02
106 -0.749524 0.813996 -3.484666 0.1285779E+00 0.5022723E+00 0.8560645E+00 0.4493840E+01 0.3007775E-01 0.1777592E+00 -0.2299503E+00 -0.5219111E-01
107 -0.936072 1.612818 -1.540946 0.3711978E-01 0.1363340E+00 0.4488785E-01 0.2087780E+01 0.1530985E-01 0.3458214E-01 -0.3508078E-01 -0.4986391E-03
112 0.595419 -0.645499 3.179048 0.1451064E+00 0.5988616E+00 0.1175398E+01 0.4610674E+01 0.8526434E-02 0.2148584E+00 -0.2800014E+00 -0.6514301E-01
113 -0.094668 0.374088 -2.362939 0.4688127E-01 0.1749217E+00 0.8082994E-01 0.2401238E+01 0.1961234E-01 0.4665480E-01 -0.4957918E-01 -0.2924381E-02
115 1.508929 -1.874702 -2.340143 0.1396748E+00 0.5782698E+00 0.1085420E+01 0.4480700E+01 0.3471295E-02 0.2043389E+00 -0.2641103E+00 -0.5977142E-01
116 1.474349 -1.808152 -0.851030 0.4471108E-01 0.1667919E+00 0.7205640E-01 0.2327002E+01 0.2534930E-01 0.4397053E-01 -0.4624309E-01 -0.2272556E-02
117 1.481502 -1.797256 0.842047 0.4484792E-01 0.1672899E+00 0.7254923E-01 0.2331921E+01 0.2135826E-01 0.4413610E-01 -0.4644973E-01 -0.2313629E-02
118 1.511226 -1.856583 2.341102 0.1370073E+00 0.5678051E+00 0.1042087E+01 0.4418959E+01 0.3567409E-02 0.1991803E+00 -0.2564094E+00 -0.5722906E-01
119 -1.723303 2.784938 -0.866937 0.1315799E+00 0.5421587E+00 0.9481654E+00 0.4326494E+01 0.1123764E-01 0.1880950E+00 -0.2406504E+00 -0.5255538E-01
120 -1.669337 2.840451 0.875579 0.1464164E+00 0.6093197E+00 0.1198921E+01 0.4599927E+01 0.1787942E-01 0.2183377E+00 -0.2843455E+00 -0.6600779E-01
121 -0.859862 1.677394 1.548860 0.3521202E-01 0.1288499E+00 0.3899823E-01 0.2023084E+01 0.2959983E-01 0.3233641E-01 -0.3246034E-01 -0.1239347E-03
123 0.614610 -0.651012 -3.188190 0.1424597E+00 0.5896366E+00 0.1132692E+01 0.4541319E+01 0.5846943E-02 0.2098448E+00 -0.2722804E+00 -0.6243561E-01
124 0.397184 -0.519489 -0.003207 0.1795757E+00 0.4907231E+00 0.1377534E+01 0.8026435E+01 0.7887050E-03 0.2459021E+00 -0.3691234E+00 -0.1232213E+00
125 -0.117461 0.214816 -0.513347 0.1812177E+00 0.5062099E+00 0.1437039E+01 0.7899813E+01 0.6216424E-02 0.2509918E+00 -0.3754311E+00 -0.1244393E+00
128 0.794545 1.633017 -1.549003 0.3398847E-01 0.1266095E+00 0.3652398E-01 0.1941032E+01 0.4029874E-01 0.3134130E-01 -0.3103022E-01 0.3110771E-03
129 3.574856 -0.803333 0.700937 0.1769058E+00 0.6853403E+00 0.1692319E+01 0.5605448E+01 0.3630037E-01 0.2742917E+00 -0.3772483E+00 -0.1029566E+00
130 3.588646 -0.819659 -0.747017 0.1825047E+00 0.7086552E+00 0.1815321E+01 0.5709985E+01 0.4234768E-01 0.2867097E+00 -0.3962555E+00 -0.1095459E+00
131 2.405432 -0.586215 -0.018239 0.2913011E-01 0.1058018E+00 0.2400376E-01 0.1796209E+01 0.6348565E-01 0.2555207E-01 -0.2465367E-01 0.8983939E-03
132 -0.046232 -0.089123 4.460373 0.2248325E+00 0.8336470E+00 0.2728490E+01 0.6871677E+01 0.2020972E-01 0.3776309E+00 -0.5468500E+00 -0.1692191E+00
133 0.786167 2.977340 -1.962358 0.1612476E+00 0.6352682E+00 0.1406248E+01 0.5181769E+01 0.3649146E-01 0.2430369E+00 -0.3272568E+00 -0.8421986E-01
134 2.275305 3.204856 -2.197934 0.2290017E+00 0.8319975E+00 0.2790616E+01 0.7099409E+01 0.1407436E-02 0.3847783E+00 -0.5615573E+00 -0.1767790E+00
135 2.343408 3.174285 2.234113 0.2299165E+00 0.8338443E+00 0.2810301E+01 0.7130913E+01 0.4877774E-02 0.3867270E+00 -0.5649930E+00 -0.1782659E+00
136 -2.338568 3.201024 -2.230127 0.2282062E+00 0.8357434E+00 0.2789627E+01 0.7026720E+01 0.1285832E-01 0.3839795E+00 -0.5590232E+00 -0.1750437E+00
137 4.600646 0.065822 -0.035002 0.2287524E+00 0.8262919E+00 0.2771064E+01 0.7135466E+01 0.2628142E-02 0.3833810E+00 -0.5601891E+00 -0.1768081E+00
138 -0.105496 0.217226 0.512791 0.1805737E+00 0.4993765E+00 0.1410802E+01 0.7960539E+01 0.8679956E-02 0.2488672E+00 -0.3728902E+00 -0.1240230E+00
139 -2.243071 3.303165 2.238910 0.2332125E+00 0.8482177E+00 0.2905880E+01 0.7178364E+01 0.3174526E-02 0.3950703E+00 -0.5780861E+00 -0.1830158E+00
140 2.448000 1.804226 1.580900 0.1656654E+00 0.6897343E+00 0.1571456E+01 0.4992496E+01 0.2783955E-01 0.2584347E+00 -0.3444359E+00 -0.8600115E-01
141 2.358553 1.824008 -1.529736 0.1390835E+00 0.5852507E+00 0.1087558E+01 0.4396061E+01 0.1280328E-01 0.2047417E+00 -0.2631707E+00 -0.5842901E-01
142 -3.055167 1.193108 0.564755 0.3077749E+00 -0.1519373E+01 0.5196316E+01 -0.6363130E+01 0.4956011E-02 0.1496032E+00 -0.6790496E+00 -0.5294464E+00
143 -0.655980 -0.527802 0.006297 0.2316284E+00 0.1096687E+01 0.3841300E+01 0.5489300E+01 0.5188394E-02 0.4336161E+00 -0.5930606E+00 -0.1594445E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.670500 1.039456 0.009409 0.4307946E-02 0.1723984E-01 0.1277214E-03 0.4558938E+00 -0.3908280E+00 0.3200788E-02 -0.2091615E-02 0.1109173E-02
73 1.683923 -0.015399 -1.612178 0.3939133E-02 0.1650263E-01 0.1295914E-03 0.4102617E+00 -0.1707573E+00 0.3032539E-02 -0.1939419E-02 0.1093119E-02
74 1.725743 -0.024683 1.587896 0.3828160E-02 0.1593774E-01 0.1142395E-03 0.4050448E+00 -0.1657056E+00 0.2925270E-02 -0.1866104E-02 0.1059166E-02
77 -0.033750 2.228340 -0.012025 0.4184615E-02 0.1727218E-01 0.1203238E-03 0.4335361E+00 -0.3107243E+00 0.3190701E-02 -0.2063357E-02 0.1127343E-02
78 1.525068 0.985374 0.035491 0.3896349E-02 0.1577344E-01 0.9171146E-04 0.4214860E+00 -0.2350566E+00 0.2905918E-02 -0.1868477E-02 0.1037441E-02
92 2.643129 -1.803195 -0.017238 0.1153494E-01 0.5172816E-01 0.1017319E-02 0.7844732E+00 -0.4303642E+00 0.1031217E-01 -0.7692293E-02 0.2619874E-02
108 -0.017927 1.802798 -2.559362 0.1163466E-01 0.5251223E-01 0.1058637E-02 0.7839267E+00 -0.5267871E+00 0.1046728E-01 -0.7806497E-02 0.2660780E-02
110 -0.021362 1.810503 2.551715 0.1167207E-01 0.5261164E-01 0.1047818E-02 0.7866427E+00 -0.5131908E+00 0.1049305E-01 -0.7833183E-02 0.2659863E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 117 1 13 2.424605 2.425827 27
2 118 1 24 1.947857 1.948252 26
3 69 1 26 1.763885 1.763929 24
4 94 1 33 2.148210 2.148693 25
5 88 1 39 1.958415 1.958922 23
6 90 1 41 1.767672 1.767690 23
7 86 2 5 1.767895 1.767915 22
8 107 3 15 2.507631 2.508717 29
9 49 3 23 1.795534 1.795665 23
10 119 3 25 1.966052 1.966391 26
11 101 3 34 1.930817 1.931367 24
12 66 3 40 2.059351 2.059832 24
13 136 3 43 1.762629 1.762650 21
14 80 4 16 2.558596 2.559679 29
15 140 4 22 1.875152 1.875562 23
16 83 4 27 1.926999 1.927409 23
17 81 4 35 1.870502 1.870941 22
18 85 4 38 2.004426 2.004901 24
19 135 4 44 1.759900 1.759907 21
20 116 5 13 2.425699 2.426884 27
21 115 5 18 1.940476 1.940872 24
22 68 5 28 1.762063 1.762094 22
23 93 5 29 2.171560 2.172036 25
24 87 5 39 1.953967 1.954482 23
25 134 6 8 1.761405 1.761418 21
26 128 6 15 2.541333 2.542457 29
27 141 6 20 1.942978 1.943388 23
28 82 6 27 1.967545 1.967966 23
29 76 6 31 1.864817 1.865201 24
30 133 6 40 1.895438 1.895850 23
31 139 7 9 1.754316 1.754321 21
32 121 7 16 2.531673 2.532779 29
33 51 7 19 1.953804 1.954734 27
34 120 7 25 1.923395 1.923988 25
35 52 7 32 1.914185 1.914770 27
36 67 7 38 1.912126 1.912608 23
37 104 10 16 2.391206 2.392481 27
38 64 10 17 1.761271 1.761321 22
39 112 10 24 1.925675 1.926083 25
40 103 10 32 2.005235 2.005802 24
41 58 10 35 2.139362 2.139804 25
42 132 10 37 1.768418 1.768435 25
43 131 11 13 2.614348 2.615236 29
44 96 11 20 1.947697 1.948177 24
45 97 11 22 2.027585 2.027936 25
46 130 11 29 1.847874 1.848198 24
47 129 11 33 1.860640 1.861044 23
48 137 11 42 1.761908 1.761919 21
49 113 12 15 2.406339 2.407506 27
50 123 12 18 1.932590 1.932945 23
51 60 12 21 1.763001 1.763046 22
52 61 12 30 1.768238 1.768256 22
53 59 12 31 2.144414 2.144885 25
54 106 12 34 1.984108 1.984654 24
55 124 13 36 1.614882 1.614896 21
56 54 14 17 3.197996 3.239549 35
57 56 14 19 3.183127 3.220041 35
58 55 14 23 3.198114 3.220207 35
59 143 14 36 1.491549 1.491548 20
60 125 15 36 1.610292 1.610319 21
61 138 16 36 1.612112 1.612133 21
62 142 19 45 1.007546 1.007614 18
63 47 23 45 1.693399 1.697165 22

Timing

Factor
Cpu 32304.93
System 336.54
Elapsed 33296.80


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