Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.8(dev), release date: 2022-Nov-27 Developer: 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) See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information Multiwfn official website: //www.umsyar.com/multiwfn Multiwfn English forum: //www.umsyar.com/wfnbbs Multiwfn Chinese forum: http://bbs.keinsci.com/wfn ( Number of parallel threads: 8 Current date: 2022-11-28 Time: 18:45:41 ) Input file path, for example E:\Tiger_Mask_W\Miss_X.wfn (Supported: .mwfn/wfn/wfx/fch/molden/31/chg/pdb/xyz/mol/mol2/cif/cub, 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\x\excittrans\bas_CT\extP2.wfn Please wait... Total energy: -722.387723615379 Hartree, Virial ratio: 2.00870890 Total/Alpha/Beta electrons: 112.0000 56.0000 56.0000 Net charge: 0.00000 Expected multiplicity: 1 The number of orbitals: 192, Atoms: 26, GTFs: 552 This is a restricted multiconfiguration wavefunction Title line of this file: PBE1PBE/6-31+G(d) td(root=1,singlet) scrf(PCM,solvent =et Loaded D:\CM\my_program\Multiwfn\x\excittrans\bas_CT\extP2.wfn successfully! Formula: H10 C12 N2 O2 Molecule weight: 214.22045 Da "q": Exit program gracefully "r": Load a new file ************ 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 calculation of atomic charges 8 Orbital composition analysis 9 Bond order analysis 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR 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 plot orbital interaction diagram 17 Basin analysis 18 Electron excitation analysis 19 Orbital localization analysis 20 Visual study of weak interaction 21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis 23 ETS-NOCV analysis 24 (Hyper)polarizability analysis 25 Electron delocalization and aromaticity analyses 100 Other functions (Part 1) 200 Other functions (Part 2) 300 Other functions (Part 3) 5 -10 Return to main menu -2 Obtain deformation property -1 Obtain promolecule property 0 Set custom operation ----------- Available real space functions ----------- 1 Electron density 2 Gradient norm of electron density 3 Laplacian of electron density 4 Value of orbital wavefunction 5 Electron spin density 6 Hamiltonian kinetic energy density K(r) 7 Lagrangian kinetic energy density G(r) 8 Electrostatic potential from nuclear charges 9 Electron Localization Function (ELF) 10 Localized orbital locator (LOL) 11 Local information entropy 12 Total electrostatic potential (ESP) 13 Reduced density gradient (RDG) 14 RDG with promolecular approximation 15 Sign(lambda2)*rho 16 Sign(lambda2)*rho with promolecular approximation 17 Correlation hole for alpha, ref. point: 0.00000 0.00000 0.00000 18 Average local ionization energy (ALIE) 19 Source function, mode: 1, ref. point: 0.00000 0.00000 0.00000 20 Electron delocal. range func. EDR(r;d) 21 Orbital overlap dist. func. D(r) 22 Delta-g (promolecular approximation) 23 Delta-g (Hirshfeld partition) 24 Interaction region indicator (IRI) 25 van der Waals potential (probe=C ) 100 User-defined function (iuserfunc= 0), see Section 2.7 of manual 0 How many files to deal with? e.g. 3 (Excluding the already loaded file) 1 Avaliable operators: +,-,*,/ e.g. -,C:\sob.wfn means subtracting property of C:\sob.wfn from the file loaded when Multiwfn boots up Input operator and file path of system 1 -,D:\CM\my_program\Multiwfn\x\excittrans\bas_CT\basP2.wfn -10 Return to main menu -2 Obtain deformation property -1 Obtain promolecule property 0 Set custom operation ----------- Available real space functions ----------- 1 Electron density 2 Gradient norm of electron density 3 Laplacian of electron density 4 Value of orbital wavefunction 5 Electron spin density 6 Hamiltonian kinetic energy density K(r) 7 Lagrangian kinetic energy density G(r) 8 Electrostatic potential from nuclear charges 9 Electron Localization Function (ELF) 10 Localized orbital locator (LOL) 11 Local information entropy 12 Total electrostatic potential (ESP) 13 Reduced density gradient (RDG) 14 RDG with promolecular approximation 15 Sign(lambda2)*rho 16 Sign(lambda2)*rho with promolecular approximation 17 Correlation hole for alpha, ref. point: 0.00000 0.00000 0.00000 18 Average local ionization energy (ALIE) 19 Source function, mode: 1, ref. point: 0.00000 0.00000 0.00000 20 Electron delocal. range func. EDR(r;d) 21 Orbital overlap dist. func. D(r) 22 Delta-g (promolecular approximation) 23 Delta-g (Hirshfeld partition) 24 Interaction region indicator (IRI) 25 van der Waals potential (probe=C ) 100 User-defined function (iuserfunc= 0), see Section 2.7 of manual 1 Please select a method to set up grid -10 Set extension distance of grid range for mode 1~4, current: 6.000 Bohr 1 Low quality grid, covering whole system, about 125000 points in total 2 Medium quality grid, covering whole system, about 512000 points in total 3 High quality grid, covering whole system, about 1728000 points in total 4 Input the number of points or grid spacing in X,Y,Z, covering whole system 5 Input original point, grid spacings, and the number of points 6 Input center coordinate, number of points and extension distance 7 The same as 6, but input two atoms, the midpoint will be defined as center 8 Use grid setting of another cube file 10 Set box of grid data visually using a GUI window 11 Select a set of atoms, set extension distance around them and grid spacing 100 Load a set of points from external file 2 Coordinate of origin in X,Y,Z is -15.192536 -9.950675 -7.295799 Bohr Coordinate of end point in X,Y,Z is 17.652494 9.915271 7.272561 Bohr Grid spacing in X,Y,Z is 0.264879 0.264879 0.264879 Bohr Number of points in X,Y,Z is 125 76 56 Total: 532000 Note: All exponential functions exp(x) with x< -40.000 will be ignored Unique GTFs have been constructed. Number of unique GTFs: 552 Progress: [##################################################] 100.00 % - Calculation of grid data took up wall clock time 1 s Loading: D:\CM\my_program\Multiwfn\x\excittrans\bas_CT\basP2.wfn Note: All exponential functions exp(x) with x< -40.000 will be ignored Unique GTFs have been constructed. Number of unique GTFs: 552 Progress: [##################################################] 100.00 % \ Calculation of grid data took up wall clock time 1 s Reloading: D:\CM\my_program\Multiwfn\x\excittrans\bas_CT\extP2.wfn Electric dipole moment estimated by integrating electron density X component: 7.896563 a.u. 20.071059 Debye Y component: -0.013957 a.u. -0.035476 Debye Z component: -0.046012 a.u. -0.116952 Debye Total magnitude: 7.896709 a.u. 20.071431 Debye The minimum is -0.44521976E-01 at -9.10031 -2.00430 -0.40894 Bohr The maximum is 0.74407135E-01 at -8.04080 0.11474 -0.40894 Bohr Summing up all value and multiply differential element: -1.288907547681328E-004 Summing up positive value and multiply differential element: 0.843671182548524 Summing up negative value and multiply differential element: -0.843800073303293 ---------- Post-processing menu ---------- -1 Show isosurface graph 0 Return to main menu 1 Save graph of isosurface to file in current folder 2 Export data to a Gaussian-type cube file in current folder 3 Export data to output.txt in current folder 4 Set the value of isosurface to be shown, current: 0.05000 5 Multiply all grid data by a factor 6 Divide all grid data by a factor 7 Add a value to all grid data 8 Substract a value from all grid data 9 Multiply all grid data by Hirshfeld weights of a fragment (can be used to onl y make isosurface around interested fragment visible)

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