Multiwfn -- A Multifunctional Wavefunction Analyzer (for Windows 64bit) Version 3.6(dev), release date: 2018-Apr-17 Project leader: Tian Lu (Beijing Kein Research Center for Natural Sciences) Below paper *MUST BE CITED* if Multiwfn is utilized in your work: Tian Lu, Feiwu Chen, J. Comput. Chem. 33, 580-592 (2012) Multiwfn official website: http://sobereva.com/multiwfn Multiwfn English forum: http://sobereva.com/wfnbbs Multiwfn Chinese forum: http://bbs.keinsci.com/wfn ( The number of threads: 4 Current date: 2018-04-19 Time: 05:24:53 ) Input file path, for example E:\Wake_Up,Girls!\Miyu_Okamoto.wfn (Supported: .wfn/.wfx/.fch/.molden/.31/.chg/.pdb/.xyz/.mol/.cub/.grd, etc.) Hint: Press ENTER button directly can select file in a GUI window. To reload th e file last time used, simply input the letter "o". Input such as ?miku.fch can open the miku.fch in the same folder as the file last time used. D:\CM\my_program\Multiwfn\examples\CDA\COBH3\COBH3.fch Please wait... Loading various information of the wavefunction The highest angular moment basis functions is D Loading basis-set definition... Loading orbitals... Converting basis function information to GTF information... Generating overlap matrix... Generating density matrix based on SCF orbitals... Total/Alpha/Beta electrons: 22.0000 11.0000 11.0000 Net charge: 0.00000 Expected multiplicity: 1 Atoms: 6, Basis functions: 51, GTFs: 96 Total energy: -139.142412111153 Hartree, Virial ratio: 2.00191601 This is a restricted single-determinant wavefunction Orbitals from 1 to 11 are occupied Title line of this file: COBH3 for CDA Loaded D:\CM\my_program\Multiwfn\examples\CDA\COBH3\COBH3.fch successfully! Formula: H3 B1 C1 O1 Molecule weight: 41.84492 ------------ Main function menu ------------ 0 Show molecular structure and view orbitals 1 Output all properties at a point 2 Topology analysis 3 Output and plot specific property in a line 4 Output and plot specific property in a plane 5 Output and plot specific property within a spatial region (calc. grid data) 6 Check & modify wavefunction 7 Population analysis and atomic charges 8 Orbital composition analysis 9 Bond order analysis 10 Plot Total/Partial/Overlap population density-of-states (DOS) 11 Plot IR/Raman/UV-Vis/ECD/VCD spectrum 12 Quantitative analysis of molecular surface 13 Process grid data (No grid data is presented currently) 14 Adaptive natural density partitioning (AdNDP) analysis 15 Fuzzy atomic space analysis 16 Charge decomposition analysis (CDA) and extended CDA (ECDA) 17 Basin analysis 18 Electron excitation analysis 19 Orbital localization analysis 20 Visual study of weak interaction 100 Other functions (Part1) 200 Other functions (Part2) 16 Citation of generalized CDA method used in Multiwfn and original CDA method GCDA: Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Meth od, J. Adv. Phys. Chem., 4, 111-124 (2015), http://dx.doi.org/10.12677/JAPC.2015 .44013 CDA: Stefan Dapprich, Gernot Frenking, J. Phys. Chem., 99, 9352-9362 (1995) How many fragments do you want to define? e.g. 2 2 Loading... Please wait Alpha electrons: 11 Beta electrons: 11 Multiplicity: 1 The number of atoms in complex: 6 The number of basis functions in complex: 51 Input .fch or .molden or .gms file of fragment 1 D:\CM\my_program\Multiwfn\examples\CDA\COBH3\CO.fch Alpha electrons: 7 Beta electrons: 7 Multiplicity: 1 The number of basis functions in this fragment: 30 The number of atoms in this fragment: 2 Input .fch or .molden or .gms file of fragment 2 D:\CM\my_program\Multiwfn\examples\CDA\COBH3\BH3.fch Alpha electrons: 4 Beta electrons: 4 Multiplicity: 1 The number of basis functions in this fragment: 21 The number of atoms in this fragment: 4 Loading orbitals information for complex... Its orbital occupation numbers: 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Loading orbitals information for fragment 1... Its orbital occupation numbers: 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Loading orbitals information for fragment 2... Its orbital occupation numbers: 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Reloading D:\CM\my_program\Multiwfn\examples\CDA\COBH3\COBH3.fch Calculating, please wait... ============= Charge decomposition analysis (CDA) result ============= d = The number of electrons donated from fragment 1 to fragment 2 b = The number of electrons back donated from fragment 2 to fragment 1 r = The number of electrons involved in repulsive polarization Orb. Occ. d b d - b r 1 2.000000 -0.000004 -0.000000 -0.000004 -0.000001 2 2.000000 0.001119 -0.000023 0.001141 0.000326 3 2.000000 -0.000002 -0.000471 0.000469 0.000313 4 2.000000 -0.013250 -0.000704 -0.012546 -0.005676 5 2.000000 0.041648 -0.003309 0.044957 0.232262 6 2.000000 0.037385 -0.020136 0.057521 0.212422 7 2.000000 -0.000543 0.000647 -0.001190 0.022166 8 2.000000 -0.000543 0.000647 -0.001190 0.022166 9 2.000000 0.171353 0.026952 0.144401 -0.741381 10 2.000000 -0.000569 0.043713 -0.044281 -0.038916 11 2.000000 -0.000569 0.043713 -0.044282 -0.038916 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 ...... ------------------------------------------------------------------- Sum: 22.000000 0.236023 0.091027 0.144996 -0.335233 ========== Extended Charge decomposition analysis (ECDA) ========== Contribution to all occupied complex orbital: Occupied, virtual orbitals of fragment 1: 680.4194% 8.0593% Occupied, virtual orbitals of fragment 2: 390.3988% 21.1226% Contribution to all virtual complex orbital: Occupied, virtual orbitals of fragment 1: 19.5806% 2291.9407% Occupied, virtual orbitals of fragment 2: 9.6012% 1678.8774% PL( 1) + CT( 1-> 2) = 0.3916 PL( 1) + CT( 2-> 1) = 0.1612 PL( 2) + CT( 1-> 2) = 0.4225 PL( 2) + CT( 2-> 1) = 0.1920 The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = 0.2304