Multiwfn forum

 Multiwfn -- A Multifunctional Wavefunction Analyzer
 Version 3.8(dev), update date: 2024-Jul-12
 Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
 Below paper ***MUST BE CITED IN MAIN TEXT*** if Multiwfn is used 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: http://sobereva.com/multiwfn
 Multiwfn English forum: http://sobereva.com/wfnbbs
 Multiwfn Chinese forum: http://bbs.keinsci.com/wfn

 ( Number of parallel threads:  24  Current date: 2024-07-12  Time: 17:35:08 )
 OpenMP stacksize for each thread:     953.67 MB

 Input file path, for example E:\Sakurako-san_no_Ashimoto_ni_wa_Shitai_ga_Umatteiru\Sakurako.wfn
 (.mwfn/wfn/wfx/fch/molden/pdb/xyz/mol2/cif/cub... see Section 2.5 of manual)
 Hint: Pressing ENTER button directly can select file in a GUI window. To reload the 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.
C:\Users\sober\Desktop\sp_bw_BPt_benz_H2act_HH.molden.input
 Please wait...
 Loading various information of the wavefunction
 This file is recognized to be generated by ORCA because there is "orca" word in title line. Special treatments are applied...
 Loading basis set definition...
 All D basis functions are spherical harmonic type
 Loading orbitals...
 The actual number of orbitals read:       985
 Converting basis function information to GTF information...
 Back converting basis function information from Cartesian to spherical type...
 Generating density matrix...
 Generating overlap matrix...

 Total/Alpha/Beta electrons:    496.0000    248.0000    248.0000
 Net charge:     0.00000      Expected multiplicity:    1
 Atoms:    117,  Basis functions:    985,  GTFs:   1803
 This is a restricted single-determinant wavefunction
 Orbitals from 1 to   248 are occupied
 Loading electron density functions (EDF) information from built-in EDF library
 (The library is available at https://github.com/zorkzou/Molden2AIM)
 Pt(   20)      Core electrons: 60     EDF primitive GTFs: 36
 The number of total inner-core electrons:    60
 The number of total EDF primitive GTFs:    36
 Loading EDF library finished!

 Loaded C:\Users\sober\Desktop\sp_bw_BPt_benz_H2act_HH.molden.input successfully!

 Formula: H56 B1 C42 F15 P2 Pt1      Total atoms:     117
 Molecule weight:      1113.71465 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, PDOS, OPDOS, local DOS, COHP 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
 26 Structure and geometry related analyses
 100 Other functions (Part 1)            200 Other functions (Part 2)
 300 Other functions (Part 3)
100

               ============ Other functions (Part 1) ============
 0 Return
 1 Draw scatter graph between two functions and generate their cube files
 2 Export various files (mwfn/pdb/xyz/wfn/wfx/molden/fch/47/mkl...) or generate input file of quantum chemistry programs
 3 Calculate molecular van der Waals volume
 4 Integrate a function in whole space
 5 Show overlap integral between alpha and beta orbitals
 6 Monitor SCF convergence process of Gaussian
 7 Auxiliary tools for CP2K (CP2Kmate)
 8 Generate Gaussian input file with initial guess from fragment wavefunctions
 9 Evaluate interatomic connectivity and atomic coordination number
 11 Calculate overlap and centroid distance between two orbitals
 12 Biorthogonalization between alpha and beta orbitals
 14 Calculate LOLIPOP (LOL Integrated Pi Over Plane)
 15 Calculate intermolecular orbital overlap
 17 Generate Fock/KS matrix based on orbital energies and coefficients
 18 Yoshizawa's electron transport route analysis
 19 Generate new wavefunction by combining fragment wavefunctions
 20 Calculate Hellmann-Feynman forces
 21 Calculate properties based on geometry information for specific atoms
 22 Detect pi orbitals, set occupation numbers and calculate pi composition
 23 Fit function distribution to atomic value
2
 0 Return
                 Export system to various formats of files:
 1 Output current structure to .pdb file
 2 Output current structure to .xyz file
 3 Output current structure and atomic charges to .chg file
 4 Output current wavefunction as .wfx file
 5 Output current wavefunction as .wfn file
 6 Output current wavefunction as Molden input file (.molden)
 7 Output current wavefunction as .fch file
 8 Output current wavefunction as .47 file
 9 Output current wavefunction as old Molekel input file (.mkl)
 31 Output current structure to .cml file
 32 Output current wavefunction as .mwfn file
 33 Output current structure and cell information as .cif file
 34 Output current structure and cell information as .gro file
              Generate input file of quantum chemistry codes:
 10 Gaussian
 11 GAMESS-US
 12 ORCA         13 NWChem       14 MOPAC
 15 PSI4         16 MRCC         17 CFOUR
 18 Molpro       19 Dalton       20 Molcas
 21 Q-Chem
 25 CP2K         26 Quantum ESPRESSO      27 VASP (POSCAR)
8
 Input path for exporting file, e.g. C:\ltwd.47
t.47
 Exporting, please wait...

 If writing Fock matrix to .47 file?
 0 Do not write
 1 Generate Fock matrix based on MO energies and coefficients via F=SCE(C^-1) and write it to .47 file
1
 Generating Fock/KS matrix based on orbital energies, expansion coefficients and overlap matrix...
 Fock/KS matrix has been successfully generated!
 Generating electric dipole moment integral matrix...

 Exporting .47 file finished!