/VMo V01Mo09O34-2H-iso-0

46
/VMo V01Mo09O34-2H-iso-0
Mo	0.360691	-3.059276	-1.892544
O	0.083860	0.160586	-5.356479
Mo	-0.481989	3.124182	1.719117
Mo	3.067987	-0.716837	1.938403
Mo	-0.039999	-0.128726	-3.625690
Mo	2.522623	2.537042	0.000000
Mo	-0.039999	-0.128726	3.625690
O	3.858256	3.673722	0.000000
O	0.083860	0.160586	5.356479
Mo	0.360691	-3.059276	1.892544
Mo	3.067987	-0.716837	-1.938403
Mo	-0.481989	3.124182	-1.719117
O	0.462251	-0.804157	-1.438152
O	-1.876834	-0.089932	0.000000
O	0.253011	1.611039	0.000000
O	0.462251	-0.804157	1.438152
O	-1.371553	-3.201442	1.669345
O	0.092070	1.689352	-2.915915
O	-1.765593	-0.293779	3.340212
O	2.924974	1.378920	-1.348255
O	-2.198961	2.157941	-1.597553
O	3.219422	-0.807516	0.000000
O	-2.198961	2.157941	1.597553
O	0.830265	-3.184936	0.000000
O	0.092070	1.689352	2.915915
O	-1.371553	-3.201442	-1.669345
O	2.924974	1.378920	1.348255
O	-1.765593	-0.293779	-3.340212
O	2.149271	-0.101362	-3.413851
O	-0.965646	4.381132	-2.826853
O	1.308538	3.569818	-1.348130
O	0.307661	-2.088799	3.596372
O	2.586016	-2.458138	-2.076920
O	-0.962031	3.962938	0.000000
O	2.586016	-2.458138	2.076920
V	-0.206061	-0.068561	0.000000
O	0.840145	-4.650016	2.476670
O	2.149271	-0.101362	3.413851
O	0.307661	-2.088799	-3.596372
O	1.308538	3.569818	1.348130
O	0.840145	-4.650016	-2.476670
O	4.747959	-0.689290	-2.448594
O	-0.965646	4.381132	2.826853
O	4.747959	-0.689290	2.448594
H	-2.170998	1.283456	1.122655
H	-2.170998	1.283456	-1.122655

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.31
System	0.03
Elapsed	0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.68
System	0.02
Elapsed	0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.64
System	0.02
Elapsed	0.69

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-263.2210	eV
Kinetic Energy	359.5185	eV
Coulomb (Steric+OrbInt) Energy	-117.3598	eV
XC Energy	-309.9553	eV
Solvation	-60.8531	eV
Total Bonding Energy	-391.8707	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000077446
Orthogonalized Fragments:	0.00040094203143
SCF:	0.00016416201882

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
-24.25985798	1.74988143	0.00000000	24.32288622

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
66.44749102	21.47735406	0.00000000	-24.50502511	0.00000000	-41.94246592

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	3.572891	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.746	39.847	202.999	290.593
	Internal Energy (kcal.mol-1):	0.889	0.889	114.822	116.600
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	188.602	194.563
	G (kJ.mol-1 // kcal.mol-1)				-37681.9 // -9006.2

QTAIM

Geometry in the CP search

Atom	x	y	z
Mo	0.360691	-3.059276	-1.892544
Mo	-0.481989	3.124182	1.719117
Mo	3.067987	-0.716837	1.938403
Mo	-0.039999	-0.128726	-3.625690
Mo	2.522623	2.537042	0.000000
Mo	-0.039999	-0.128726	3.625690
Mo	0.360691	-3.059276	1.892544
Mo	3.067987	-0.716837	-1.938403
Mo	-0.481989	3.124182	-1.719117
O	0.083860	0.160586	-5.356479
O	3.858256	3.673722	0.000000
O	0.083860	0.160586	5.356479
O	0.462251	-0.804157	-1.438151
O	-1.876834	-0.089932	0.000000
O	0.253011	1.611039	0.000000
O	0.462251	-0.804157	1.438151
O	-1.371553	-3.201442	1.669345
O	0.092070	1.689352	-2.915915
O	-1.765592	-0.293779	3.340212
O	2.924974	1.378920	-1.348255
O	-2.198961	2.157940	-1.597552
O	3.219422	-0.807516	0.000000
O	-2.198961	2.157940	1.597552
O	0.830265	-3.184936	0.000000
O	0.092070	1.689352	2.915915
O	-1.371553	-3.201442	-1.669345
O	2.924974	1.378920	1.348255
O	-1.765592	-0.293779	-3.340212
O	2.149271	-0.101362	-3.413851
O	-0.965646	4.381132	-2.826853
O	1.308538	3.569817	-1.348130
O	0.307661	-2.088799	3.596372
O	2.586016	-2.458138	-2.076920
O	-0.962031	3.962937	0.000000
O	2.586016	-2.458138	2.076920
O	0.840145	-4.650016	2.476670
O	2.149271	-0.101362	3.413851
O	0.307661	-2.088799	-3.596372
O	1.308538	3.569817	1.348130
O	0.840145	-4.650016	-2.476670
O	4.747959	-0.689289	-2.448594
O	-0.965646	4.381132	2.826853
O	4.747959	-0.689289	2.448594
V	-0.206061	-0.068561	0.000000
H	-2.170998	1.283456	1.122655
H	-2.170998	1.283456	-1.122655

Total CPs

Type CP	Number
3,-3	46
3,+1	32
3,-1	66
3,+3	10

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	0.360691	-3.059276	-1.892544	0.1240649E+06
2	-0.481989	3.124182	1.719117	0.1240650E+06
3	3.067987	-0.716837	1.938403	0.1240651E+06
4	-0.039999	-0.128726	-3.625690	0.1240649E+06
5	2.522623	2.537042	0.000000	0.1240650E+06
6	-0.039999	-0.128726	3.625690	0.1240649E+06
7	0.360691	-3.059276	1.892544	0.1240649E+06
8	3.067987	-0.716837	-1.938403	0.1240651E+06
9	-0.481989	3.124182	-1.719117	0.1240650E+06
10	0.083860	0.160586	-5.356479	0.3193311E+03
11	3.858256	3.673722	0.000000	0.3193413E+03
12	0.083860	0.160586	5.356479	0.3193311E+03
13	0.462251	-0.804157	-1.438151	0.3190453E+03
14	-1.876834	-0.089932	0.000000	0.3193004E+03
15	0.253011	1.611039	0.000000	0.3190513E+03
16	0.462251	-0.804157	1.438151	0.3190452E+03
17	-1.371553	-3.201442	1.669345	0.3193813E+03
18	0.092070	1.689352	-2.915915	0.3189689E+03
19	-1.765592	-0.293779	3.340212	0.3193904E+03
20	2.924974	1.378920	-1.348255	0.3191334E+03
21	-2.198961	2.157940	-1.597552	0.3187717E+03
22	3.219422	-0.807516	0.000000	0.3189478E+03
23	-2.198961	2.157940	1.597552	0.3187717E+03
24	0.830265	-3.184936	0.000000	0.3189482E+03
25	0.092070	1.689352	2.915915	0.3189689E+03
26	-1.371553	-3.201442	-1.669345	0.3193813E+03
27	2.924974	1.378920	1.348255	0.3191334E+03
28	-1.765592	-0.293779	-3.340212	0.3193904E+03
29	2.149271	-0.101362	-3.413851	0.3191271E+03
30	-0.965646	4.381132	-2.826853	0.3193819E+03
31	1.308538	3.569817	-1.348130	0.3190984E+03
32	0.307661	-2.088799	3.596372	0.3190347E+03
33	2.586016	-2.458138	-2.076920	0.3191901E+03
34	-0.962031	3.962937	0.000000	0.3190514E+03
35	2.586016	-2.458138	2.076920	0.3191901E+03
36	0.840145	-4.650016	2.476670	0.3193253E+03
37	2.149271	-0.101362	3.413851	0.3191271E+03
38	0.307661	-2.088799	-3.596372	0.3190347E+03
39	1.308538	3.569817	1.348130	0.3190984E+03
40	0.840145	-4.650016	-2.476670	0.3193254E+03
41	4.747959	-0.689289	-2.448594	0.3193217E+03
42	-0.965646	4.381132	2.826853	0.3193819E+03
43	4.747959	-0.689289	2.448594	0.3193217E+03
44	-0.206061	-0.068561	0.000000	0.1070739E+05
45	-2.170998	1.283456	1.122655	0.4456669E+00
46	-2.170998	1.283456	-1.122655	0.4456663E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
47	-1.875687	2.385261	0.000000	0.6492431E-02	0.2727942E-01	0.6425135E-03	0.5707645E+00	-0.1507036E+01	0.5195325E-02	-0.3570795E-02	0.1624530E-02
49	-1.738274	0.159914	-1.734799	0.4975954E-02	0.1779440E-01	0.3415523E-03	0.5616387E+00	-0.2287972E+01	0.3382151E-02	-0.2315702E-02	0.1066449E-02
50	-1.738274	0.159914	1.734799	0.4975954E-02	0.1779440E-01	0.3415523E-03	0.5616387E+00	-0.2287972E+01	0.3382151E-02	-0.2315702E-02	0.1066449E-02
52	-1.494160	1.073104	-2.535545	0.7287040E-02	0.3203797E-01	0.8740747E-03	0.5891150E+00	-0.1517768E+01	0.6126080E-02	-0.4242668E-02	0.1883412E-02
55	-1.494160	1.073104	2.535545	0.7287040E-02	0.3203797E-01	0.8740747E-03	0.5891150E+00	-0.1517768E+01	0.6126080E-02	-0.4242668E-02	0.1883412E-02
57	0.135578	0.861704	-1.531696	0.8432218E-02	0.3084490E-01	0.7212812E-03	0.7804279E+00	-0.1393012E+01	0.6143826E-02	-0.4576427E-02	0.1567399E-02
58	0.135578	0.861704	1.531696	0.8432218E-02	0.3084490E-01	0.7212812E-03	0.7804279E+00	-0.1393012E+01	0.6143826E-02	-0.4576427E-02	0.1567399E-02
59	1.492550	-0.536985	2.238556	0.2157909E-01	0.8009989E-01	0.8862428E-02	0.1438920E+01	-0.4580177E+01	0.1815237E-01	-0.1627977E-01	0.1872603E-02
60	1.492550	-0.536985	-2.238556	0.2157909E-01	0.8009989E-01	0.8862428E-02	0.1438920E+01	-0.4580177E+01	0.1815237E-01	-0.1627977E-01	0.1872603E-02
64	1.538529	-0.690594	-0.000000	0.6279499E-02	0.2172904E-01	0.3743961E-03	0.6778201E+00	-0.1439899E+01	0.4235188E-02	-0.3038118E-02	0.1197071E-02
73	0.479732	-1.651361	0.000000	0.9637838E-02	0.3618232E-01	0.9859562E-03	0.8312841E+00	-0.1385101E+01	0.7283628E-02	-0.5521676E-02	0.1761952E-02
78	1.980836	-1.960599	-0.117915	0.4526823E-02	0.1810687E-01	0.3925888E-03	0.4714391E+00	-0.7807262E+01	0.3373491E-02	-0.2220263E-02	0.1153227E-02
79	1.980836	-1.960599	0.117915	0.4526823E-02	0.1810687E-01	0.3925888E-03	0.4714391E+00	-0.7807262E+01	0.3373491E-02	-0.2220263E-02	0.1153227E-02
80	1.542162	-1.507672	-2.873430	0.1099734E-01	0.4898742E-01	0.1475551E-02	0.7650235E+00	-0.1172358E+01	0.9726091E-02	-0.7205328E-02	0.2520763E-02
82	1.504592	-1.613136	-1.763767	0.1977110E-01	0.7313752E-01	0.7677543E-02	0.1362044E+01	-0.6997021E+01	0.1634027E-01	-0.1439617E-01	0.1944106E-02
83	1.504592	-1.613136	1.763767	0.1977110E-01	0.7313752E-01	0.7677543E-02	0.1362044E+01	-0.6997021E+01	0.1634027E-01	-0.1439617E-01	0.1944106E-02
85	1.542162	-1.507672	2.873430	0.1099734E-01	0.4898742E-01	0.1475551E-02	0.7650235E+00	-0.1172358E+01	0.9726091E-02	-0.7205328E-02	0.2520763E-02
91	1.447592	0.595750	-0.959683	0.5661187E-02	0.2032936E-01	0.3189335E-03	0.6095396E+00	-0.1407144E+01	0.3904542E-02	-0.2726743E-02	0.1177799E-02
92	2.993598	0.643519	0.000000	0.1269802E-01	0.6008614E-01	0.2583132E-02	0.7926206E+00	-0.1334441E+01	0.1199875E-01	-0.8975970E-02	0.3022782E-02
93	1.447592	0.595750	0.959683	0.5661187E-02	0.2032936E-01	0.3189335E-03	0.6095396E+00	-0.1407144E+01	0.3904542E-02	-0.2726743E-02	0.1177799E-02
110	1.444024	1.690079	-1.983392	0.5391398E-02	0.2209784E-01	0.5834685E-03	0.5169307E+00	-0.4114595E+01	0.4158934E-02	-0.2793408E-02	0.1365526E-02
113	1.444024	1.690079	1.983392	0.5391398E-02	0.2209784E-01	0.5834685E-03	0.5169307E+00	-0.4114595E+01	0.4158934E-02	-0.2793408E-02	0.1365526E-02
114	1.036793	2.518168	-0.522948	0.2507877E-01	0.9470870E-01	0.1110307E-01	0.1563389E+01	-0.2583967E+01	0.2195422E-01	-0.2023127E-01	0.1722952E-02
115	1.036793	2.518168	0.522948	0.2507877E-01	0.9470870E-01	0.1110307E-01	0.1563389E+01	-0.2583967E+01	0.2195422E-01	-0.2023127E-01	0.1722952E-02
116	1.564388	1.274212	-2.273335	0.5240601E-02	0.2107763E-01	0.4607895E-03	0.5169238E+00	-0.2003068E+01	0.3966918E-02	-0.2664430E-02	0.1302489E-02
117	1.564388	1.274212	2.273335	0.5240601E-02	0.2107763E-01	0.4607895E-03	0.5169238E+00	-0.2003068E+01	0.3966918E-02	-0.2664430E-02	0.1302489E-02
118	-0.347403	2.766180	-0.000000	0.2565284E-01	0.9706995E-01	0.1359585E-01	0.1583996E+01	-0.6066037E+01	0.2258493E-01	-0.2090236E-01	0.1682563E-02
122	0.317877	-1.273433	-2.589579	0.3088315E-01	0.1220509E+00	0.2085027E-01	0.1716360E+01	-0.4506878E+01	0.2907027E-01	-0.2762783E-01	0.1442440E-02
123	0.317877	-1.273433	2.589579	0.3088315E-01	0.1220509E+00	0.2085027E-01	0.1716360E+01	-0.4506878E+01	0.2907027E-01	-0.2762783E-01	0.1442440E-02
127	-1.147781	1.353323	-0.671437	0.1132778E-01	0.4288988E-01	0.1690585E-02	0.9179800E+00	-0.1638540E+01	0.8788815E-02	-0.6855161E-02	0.1933654E-02
128	-1.147781	1.353323	0.671437	0.1132778E-01	0.4288988E-01	0.1690585E-02	0.9179800E+00	-0.1638540E+01	0.8788815E-02	-0.6855161E-02	0.1933654E-02
135	0.551543	3.451101	-0.000000	0.1198218E-01	0.5577005E-01	0.1762793E-02	0.7752446E+00	-0.1111439E+01	0.1109649E-01	-0.8250457E-02	0.2846028E-02

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
48	-1.929810	0.894425	-2.435222	0.8179865E-02	0.3168309E-01	0.1766899E-02	0.7222638E+00	0.1575538E+00	0.6233996E-02	-0.4547220E-02	0.1686776E-02
51	-1.929810	0.894425	2.435222	0.8179865E-02	0.3168309E-01	0.1766899E-02	0.7222638E+00	0.1575538E+00	0.6233996E-02	-0.4547220E-02	0.1686776E-02
53	-2.037158	0.830796	-0.734549	0.3693662E-01	0.1093870E+00	0.5312322E-01	0.2580730E+01	0.2951831E-01	0.2999361E-01	-0.3264045E-01	-0.2646846E-02
54	-2.037158	0.830796	0.734549	0.3693662E-01	0.1093870E+00	0.5312322E-01	0.2580730E+01	0.2951831E-01	0.2999361E-01	-0.3264045E-01	-0.2646846E-02
61	0.027972	0.024383	-4.549196	0.2147386E+00	0.7988246E+00	0.2473399E+01	0.6642710E+01	0.1677201E-01	0.3542358E+00	-0.5087654E+00	-0.1545296E+00
62	-0.960206	-0.218608	-3.470056	0.2159176E+00	0.8283086E+00	0.2557093E+01	0.6464986E+01	0.1639646E-01	0.3611766E+00	-0.5152760E+00	-0.1540994E+00
66	-0.960206	-0.218608	3.470056	0.2159176E+00	0.8283086E+00	0.2557093E+01	0.6464986E+01	0.1639646E-01	0.3611766E+00	-0.5152760E+00	-0.1540994E+00
67	0.027972	0.024383	4.549196	0.2147386E+00	0.7988246E+00	0.2473399E+01	0.6642710E+01	0.1677201E-01	0.3542358E+00	-0.5087654E+00	-0.1545296E+00
68	0.211792	-0.468322	-2.489329	0.5105570E-01	0.2014073E+00	0.1063443E+00	0.2404059E+01	0.1755556E-01	0.5374266E-01	-0.5713351E-01	-0.3390848E-02
69	0.211792	-0.468322	2.489329	0.5105570E-01	0.2014073E+00	0.1063443E+00	0.2404059E+01	0.1755556E-01	0.5374266E-01	-0.5713351E-01	-0.3390848E-02
70	0.598788	-3.112462	-0.891803	0.1277229E+00	0.5206974E+00	0.8629422E+00	0.4286888E+01	0.4571913E-02	0.1797900E+00	-0.2294057E+00	-0.4961570E-01
71	0.598788	-3.112462	0.891803	0.1277229E+00	0.5206974E+00	0.8629422E+00	0.4286888E+01	0.4571913E-02	0.1797900E+00	-0.2294057E+00	-0.4961570E-01
72	0.334209	-2.529931	-2.779269	0.1304360E+00	0.4866975E+00	0.8379649E+00	0.4749887E+01	0.5659602E-01	0.1774395E+00	-0.2332047E+00	-0.5576514E-01
74	0.334209	-2.529931	2.779269	0.1304360E+00	0.4866975E+00	0.8379649E+00	0.4749887E+01	0.5659602E-01	0.1774395E+00	-0.2332047E+00	-0.5576514E-01
75	0.408636	-1.892679	-1.645067	0.5620486E-01	0.2225866E+00	0.1330910E+00	0.2553117E+01	0.1680371E-01	0.6077649E-01	-0.6590634E-01	-0.5129851E-02
76	1.512229	-2.727092	-1.984104	0.5477457E-01	0.2172113E+00	0.1269670E+00	0.2506277E+01	0.9208560E-02	0.5888486E-01	-0.6346690E-01	-0.4582045E-02
77	1.512229	-2.727092	1.984104	0.5477457E-01	0.2172113E+00	0.1269670E+00	0.2506277E+01	0.9208560E-02	0.5888486E-01	-0.6346690E-01	-0.4582045E-02
81	2.984226	0.372009	-1.617335	0.7290658E-01	0.2969248E+00	0.2493454E+00	0.2952871E+01	0.2941860E-02	0.8602001E-01	-0.9780880E-01	-0.1178880E-01
84	2.984226	0.372009	1.617335	0.7290658E-01	0.2969248E+00	0.2493454E+00	0.2952871E+01	0.2941860E-02	0.8602001E-01	-0.9780880E-01	-0.1178880E-01
87	2.728588	1.910317	0.708811	0.1796821E+00	0.7232877E+00	0.1786358E+01	0.5451010E+01	0.3259141E-01	0.2848250E+00	-0.3888280E+00	-0.1040030E+00
88	1.871800	3.066796	-0.697691	0.9489445E-01	0.3730940E+00	0.4338974E+00	0.3646388E+01	0.2929731E-01	0.1188676E+00	-0.1444616E+00	-0.2559406E-01
89	1.871800	3.066796	0.697691	0.9489445E-01	0.3730940E+00	0.4338974E+00	0.3646388E+01	0.2929731E-01	0.1188676E+00	-0.1444616E+00	-0.2559406E-01
94	-0.189252	2.354194	-2.338113	0.1277872E+00	0.5224941E+00	0.8611636E+00	0.4275734E+01	0.1522303E-01	0.1801676E+00	-0.2297116E+00	-0.4954407E-01
95	-0.113989	2.333175	-0.835702	0.4432122E-01	0.1766545E+00	0.7614002E-01	0.2165250E+01	0.1850338E-01	0.4537996E-01	-0.4659630E-01	-0.1216339E-02
96	-0.113989	2.333175	0.835702	0.4432122E-01	0.1766545E+00	0.7614002E-01	0.2165250E+01	0.1850338E-01	0.4537996E-01	-0.4659630E-01	-0.1216339E-02
97	-0.189252	2.354194	2.338113	0.1277872E+00	0.5224941E+00	0.8611636E+00	0.4275734E+01	0.1522303E-01	0.1801676E+00	-0.2297116E+00	-0.4954407E-01
99	0.408636	-1.892679	1.645067	0.5620486E-01	0.2225866E+00	0.1330910E+00	0.2553117E+01	0.1680371E-01	0.6077649E-01	-0.6590634E-01	-0.5129851E-02
101	1.472235	1.585122	-2.052132	0.5399076E-02	0.2156272E-01	0.6469301E-03	0.5310173E+00	0.3489009E+01	0.4070877E-02	-0.2751075E-02	0.1319802E-02
102	1.729010	-0.762472	-1.695267	0.2519427E-01	0.9764586E-01	0.1860645E-01	0.1528020E+01	0.1161990E+00	0.2249118E-01	-0.2057089E-01	0.1920287E-02
103	1.729010	-0.762472	1.695267	0.2519427E-01	0.9764586E-01	0.1860645E-01	0.1528020E+01	0.1161990E+00	0.2249118E-01	-0.2057089E-01	0.1920287E-02
104	1.472235	1.585122	2.052132	0.5399076E-02	0.2156272E-01	0.6469301E-03	0.5310173E+00	0.3489009E+01	0.4070877E-02	-0.2751075E-02	0.1319802E-02
105	3.964535	-0.702304	-2.211206	0.2169328E+00	0.7739996E+00	0.2440981E+01	0.6972916E+01	0.4425132E-02	0.3538764E+00	-0.5142528E+00	-0.1603764E+00
106	3.964535	-0.702304	2.211206	0.2169328E+00	0.7739996E+00	0.2440981E+01	0.6972916E+01	0.4425132E-02	0.3538764E+00	-0.5142528E+00	-0.1603764E+00
107	1.100734	-0.119594	-3.495780	0.7201382E-01	0.2887327E+00	0.2383118E+00	0.2974931E+01	0.1445893E-01	0.8391212E-01	-0.9564105E-01	-0.1172893E-01
108	-0.564366	-3.133573	1.773294	0.2184724E+00	0.8238944E+00	0.2593140E+01	0.6628307E+01	0.8340307E-02	0.3648584E+00	-0.5237433E+00	-0.1588848E+00
109	-0.564366	-3.133573	-1.773294	0.2184724E+00	0.8238944E+00	0.2593140E+01	0.6628307E+01	0.8340307E-02	0.3648584E+00	-0.5237433E+00	-0.1588848E+00
119	0.028184	0.789023	-0.000000	0.1779215E+00	0.7266698E+00	0.2123422E+01	0.5337324E+01	0.7510921E-02	0.2827146E+00	-0.3837618E+00	-0.1010472E+00
120	0.024693	0.823465	3.237286	0.1270723E+00	0.5203581E+00	0.8575797E+00	0.4253331E+01	0.8063146E-02	0.1789453E+00	-0.2278011E+00	-0.4885579E-01
121	0.024693	0.823465	-3.237286	0.1270723E+00	0.5203581E+00	0.8575797E+00	0.4253331E+01	0.8063146E-02	0.1789453E+00	-0.2278011E+00	-0.4885579E-01
124	2.565704	-0.386562	-2.711410	0.1739264E+00	0.6549590E+00	0.1579396E+01	0.5701751E+01	0.4525958E-01	0.2647604E+00	-0.3657810E+00	-0.1010206E+00
125	2.565704	-0.386562	2.711410	0.1739264E+00	0.6549590E+00	0.1579396E+01	0.5701751E+01	0.4525958E-01	0.2647604E+00	-0.3657810E+00	-0.1010206E+00
126	2.800181	-1.639591	-2.007505	0.1883768E+00	0.7051350E+00	0.1869388E+01	0.6049508E+01	0.4882085E-01	0.2952608E+00	-0.4142379E+00	-0.1189771E+00
129	1.100734	-0.119594	3.495780	0.7201382E-01	0.2887327E+00	0.2383118E+00	0.2974931E+01	0.1445893E-01	0.8391212E-01	-0.9564105E-01	-0.1172893E-01
130	0.146714	-1.157358	-3.589566	0.1214744E+00	0.4514821E+00	0.7141933E+00	0.4547580E+01	0.4637552E-01	0.1607950E+00	-0.2087194E+00	-0.4792444E-01
131	0.146714	-1.157358	3.589566	0.1214744E+00	0.4514821E+00	0.7141933E+00	0.4547580E+01	0.4637552E-01	0.1607950E+00	-0.2087194E+00	-0.4792444E-01
132	1.357003	2.051441	0.000000	0.3950393E-01	0.1543312E+00	0.5784992E-01	0.2045942E+01	0.4929318E-02	0.3887824E-01	-0.3917366E-01	-0.2954254E-03
133	2.800181	-1.639591	2.007505	0.1883768E+00	0.7051350E+00	0.1869388E+01	0.6049508E+01	0.4882085E-01	0.2952608E+00	-0.4142379E+00	-0.1189771E+00
134	3.234217	3.145108	-0.000000	0.2178947E+00	0.7921450E+00	0.2504132E+01	0.6863615E+01	0.1087262E-02	0.3585649E+00	-0.5190936E+00	-0.1605287E+00
136	-1.368456	2.591835	-1.634107	0.1268342E+00	0.4840009E+00	0.8027431E+00	0.4558562E+01	0.9931084E-01	0.1725980E+00	-0.2241957E+00	-0.5159776E-01
137	0.619121	-3.906920	-2.205314	0.2137708E+00	0.7960881E+00	0.2449300E+01	0.6615552E+01	0.1820246E-01	0.3521215E+00	-0.5052209E+00	-0.1530994E+00
138	0.130959	-0.446909	0.733851	0.1742991E+00	0.7190891E+00	0.2041321E+01	0.5211816E+01	0.2129181E-01	0.2760049E+00	-0.3722374E+00	-0.9623258E-01
139	0.619121	-3.906920	2.205314	0.2137708E+00	0.7960881E+00	0.2449300E+01	0.6615552E+01	0.1820246E-01	0.3521215E+00	-0.5052209E+00	-0.1530994E+00
140	0.466336	3.343440	-1.509626	0.1573320E+00	0.6135405E+00	0.1303308E+01	0.5149896E+01	0.6425591E-01	0.2339097E+00	-0.3144342E+00	-0.8052452E-01
141	0.466336	3.343440	1.509626	0.1573320E+00	0.6135405E+00	0.1303308E+01	0.5149896E+01	0.6425591E-01	0.2339097E+00	-0.3144342E+00	-0.8052452E-01
142	3.135195	-0.754834	-0.913852	0.1290501E+00	0.5456414E+00	0.9129113E+00	0.4162012E+01	0.9301569E-02	0.1855638E+00	-0.2347173E+00	-0.4915348E-01
143	3.135195	-0.754834	0.913852	0.1290501E+00	0.5456414E+00	0.9129113E+00	0.4162012E+01	0.9301569E-02	0.1855638E+00	-0.2347173E+00	-0.4915348E-01
144	-1.368456	2.591835	1.634107	0.1268342E+00	0.4840009E+00	0.8027431E+00	0.4558562E+01	0.9931084E-01	0.1725980E+00	-0.2241957E+00	-0.5159776E-01
145	-0.727584	3.548052	0.804542	0.1265205E+00	0.4811829E+00	0.7898553E+00	0.4566369E+01	0.5306013E-01	0.1717496E+00	-0.2232035E+00	-0.5145387E-01
146	-0.740312	3.795227	2.309481	0.2229506E+00	0.8225223E+00	0.2661979E+01	0.6867729E+01	0.3340315E-02	0.3724562E+00	-0.5392819E+00	-0.1668257E+00
147	-0.740312	3.795227	-2.309481	0.2229506E+00	0.8225223E+00	0.2661979E+01	0.6867729E+01	0.3340315E-02	0.3724562E+00	-0.5392819E+00	-0.1668257E+00
149	0.130959	-0.446909	-0.733851	0.1742991E+00	0.7190891E+00	0.2041321E+01	0.5211816E+01	0.2129181E-01	0.2760049E+00	-0.3722374E+00	-0.9623258E-01
150	-1.067644	-0.078187	-0.000000	0.2164454E+00	0.8687090E+00	0.3149078E+01	0.6189459E+01	0.2306269E-02	0.3688197E+00	-0.5204622E+00	-0.1516425E+00
151	2.728588	1.910317	-0.708811	0.1796821E+00	0.7232877E+00	0.1786358E+01	0.5451010E+01	0.3259141E-01	0.2848250E+00	-0.3888280E+00	-0.1040030E+00
152	-0.727584	3.548052	-0.804542	0.1265205E+00	0.4811829E+00	0.7898553E+00	0.4566369E+01	0.5306013E-01	0.1717496E+00	-0.2232035E+00	-0.5145387E-01
153	-2.175552	1.480177	-1.229104	0.3202371E+00	-0.1622251E+01	0.5707629E+01	-0.6367189E+01	0.2853386E-02	0.1600073E+00	-0.7255774E+00	-0.5655701E+00
154	-2.175552	1.480177	1.229104	0.3202371E+00	-0.1622251E+01	0.5707629E+01	-0.6367189E+01	0.2853386E-02	0.1600073E+00	-0.7255774E+00	-0.5655701E+00

CP type: (3,+3) Cage

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
56	-1.544260	1.999667	0.000000	0.5999633E-02	0.2536753E-01	0.3182300E-03	0.5381163E+00	-0.6317663E+00	0.4796700E-02	-0.3251517E-02	0.1545182E-02
63	-1.093879	0.553976	-1.759247	0.4195884E-02	0.1510145E-01	0.9416997E-04	0.4980815E+00	-0.5516552E+00	0.2830315E-02	-0.1885267E-02	0.9450478E-03
65	-1.093879	0.553976	1.759247	0.4195884E-02	0.1510145E-01	0.9416997E-04	0.4980815E+00	-0.5516552E+00	0.2830315E-02	-0.1885267E-02	0.9450478E-03
86	1.608323	-1.580350	0.000000	0.4124098E-02	0.1614078E-01	0.1436138E-03	0.4527972E+00	-0.2957409E+00	0.2994650E-02	-0.1954106E-02	0.1040544E-02
90	1.721855	0.308592	0.000000	0.3925300E-02	0.1348112E-01	0.9007214E-04	0.4992774E+00	-0.5982006E+00	0.2527304E-02	-0.1684328E-02	0.8429760E-03
98	1.438518	-1.428049	-2.703515	0.1089214E-01	0.4786005E-01	0.1029323E-02	0.7706001E+00	-0.7214358E+00	0.9513381E-02	-0.7061750E-02	0.2451631E-02
100	1.438518	-1.428049	2.703515	0.1089214E-01	0.4786005E-01	0.1029323E-02	0.7706001E+00	-0.7214358E+00	0.9513381E-02	-0.7061750E-02	0.2451631E-02
111	1.194595	0.963038	-1.646979	0.3968597E-02	0.1583368E-01	0.1074511E-03	0.4329386E+00	-0.4456895E+00	0.2924572E-02	-0.1890724E-02	0.1033848E-02
112	1.194595	0.963038	1.646979	0.3968597E-02	0.1583368E-01	0.1074511E-03	0.4329386E+00	-0.4456895E+00	0.2924572E-02	-0.1890724E-02	0.1033848E-02
148	0.532838	3.303724	0.000000	0.1194205E-01	0.5470489E-01	0.1369164E-02	0.7859318E+00	-0.8394109E+00	0.1090891E-01	-0.8141601E-02	0.2767311E-02

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	75	1	13	2.302683	2.303163	27
2	70	1	24	1.953974	1.954514	25
3	109	1	26	1.752341	1.752362	21
4	76	1	33	2.312451	2.313039	27
5	72	1	39	1.961547	1.962208	23
6	137	1	41	1.761117	1.761140	20
7	61	2	5	1.759168	1.759189	21
8	96	3	15	2.405242	2.405646	27
9	144	3	23	1.973928	1.975768	23
10	97	3	25	1.954637	1.955296	29
11	145	3	34	1.972135	1.972775	23
12	141	3	40	1.882076	1.882718	23
13	146	3	43	1.743825	1.743835	21
14	103	4	16	2.654757	2.655210	29
15	143	4	22	1.946423	1.946966	23
16	84	4	27	2.181955	2.182655	25
17	133	4	35	1.812074	1.812306	24
18	125	4	38	1.843853	1.844356	22
19	106	4	44	1.755950	1.755996	26
20	68	5	13	2.343883	2.344353	27
21	121	5	18	1.956178	1.956691	23
22	62	5	28	1.756819	1.756884	21
23	107	5	29	2.199665	2.200378	25
24	130	5	39	1.990882	1.991579	24
25	134	6	8	1.753841	1.753860	23
26	132	6	15	2.451249	2.451632	27
27	151	6	20	1.822340	1.822813	23
28	87	6	27	1.822340	1.822813	24
29	88	6	31	2.087602	2.088259	25
30	89	6	40	2.087602	2.088259	25
31	67	7	9	1.759168	1.759202	23
32	69	7	16	2.343883	2.344353	27
33	66	7	19	1.756819	1.756886	21
34	120	7	25	1.956178	1.956689	23
35	131	7	32	1.990882	1.991579	24
36	129	7	38	2.199665	2.200376	25
37	99	10	16	2.302683	2.303166	29
38	108	10	17	1.752341	1.752367	22
39	71	10	24	1.953974	1.954506	23
40	74	10	32	1.961547	1.962207	23
41	77	10	35	2.312451	2.313038	27
42	139	10	37	1.761117	1.761154	21
43	102	11	13	2.654757	2.655210	29
44	81	11	20	2.181955	2.182687	26
45	142	11	22	1.946423	1.946967	23
46	124	11	29	1.843853	1.844356	22
47	126	11	33	1.812074	1.812305	23
48	105	11	42	1.755950	1.755995	26
49	95	12	15	2.405242	2.405645	27
50	94	12	18	1.954637	1.955293	24
51	136	12	21	1.973928	1.975768	23
52	147	12	30	1.743825	1.743836	21
53	140	12	31	1.882076	1.882720	23
54	152	12	34	1.972135	1.972777	23
55	149	13	36	1.748148	1.748195	21
56	150	14	36	1.670909	1.670933	22
57	54	14	45	1.798077	1.804249	23
58	53	14	46	1.798077	1.804249	23
59	119	15	36	1.741207	1.741218	21
60	138	16	36	1.748148	1.748196	21
61	101	18	20	3.252579	3.260717	35
62	51	19	23	3.039013	3.046188	33
63	48	21	28	3.039013	3.046188	33
64	153	21	46	0.995506	0.995577	18
65	154	23	45	0.995506	0.995578	19
66	104	25	27	3.252579	3.260717	35

Timing

Factor
Cpu	13745.93
System	816.97
Elapsed	14891.47

Report data

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Title:	/VMo V01Mo09O34-2H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/116122
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo9O34V
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(S)
Temperature	298.150000 K
Pressure	1.000000 atm

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

Charge:	-7
Multiplicity:	1

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

QTAIM

Geometry in the CP search

Total CPs

CP type: (3,-3) Atom

CP type: (3,+1) Cycle

CP type: (3,-1) Bonds

CP type: (3,+3) Cage

Bond paths

Timing