./Multiwfn Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.6, release date: 2019-May-21 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: //www.umsyar.com/multiwfn Multiwfn English forum: //www.umsyar.com/wfnbbs Multiwfn Chinese forum: http://bbs.keinsci.com/wfn ( The number of threads: 4 Current date: 2020-02-17 Time: 20:03:25 ) Input file path, for example E:\Vocaloid\Miku_Hatsune.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 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. Selected file: /home/rbs/sahil/Suzuki/Bases/chkfiles/fchkfiles/Cs2CO3_MeOH.fchk 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... Back converting basis function information from Cartesian to spherical type... Generating density matrix based on SCF orbitals... Total/Alpha/Beta electrons: 48.0000 24.0000 24.0000 Net charge: 0.00000 Expected multiplicity: 1 Atoms: 6, Basis functions: 90, GTFs: 162 Total energy: -304.064045197422 Hartree, Virial ratio: 2.11248284 This is a restricted single-determinant wavefunction Orbitals from 1 to 24 are occupied Title line of this file: opt Loading electron density functions (EDF) information from built-in EDF library... The library is freely available at https://github.com/zorkzou/Molden2AIM Cs( 5) Core electrons: 46 EDF primitive GTFs: 36 Cs( 6) Core electrons: 46 EDF primitive GTFs: 36 The number of total inner-core electrons: 92 The number of total EDF primitive GTFs: 72 Loading EDF library finished! Loaded /home/rbs/sahil/Suzuki/Bases/chkfiles/fchkfiles/Cs2CO3_MeOH.fchk successfully! Formula: C1 O3 Cs2 Molecule weight: 325.81980 ************ 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 DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA 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 21 Energy decomposition analysis 100 Other functions (Part1) 200 Other functions (Part2) 100 ============ Other functions (Part 1) ============ 0 Return 1 Draw scatter graph between two functions and generate their cube files 2 Export .pdb/.xyz/.wfn/.wfx/.molden/.fch/.47 files or input file of QC codes 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 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 Perform biorthogonalization between alpha and beta orbitals 13 Calculate HOMA and Bird aromaticity index 14 Calculate LOLIPOP (LOL Integrated Pi Over Plane) 15 Calculate intermolecular orbital overlap 16 Calculate various quantities in conceptual density functional theory 18 Yoshizawa's electron transport route analysis 19 Generate promolecular .wfn file from 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 24 Obtain NICS_ZZ value for non-planar or tilted system 16 ---- Calculate various quantities in conceptual density functional theory ---- 0 Return 1 Generate .wfn files for N, N+1, N-1 electrons states 2 Calculate various quantitative indices 3 Calculate grid data of Fukui function and dual descriptor 1 Input Gaussian keywords used for single point task, e.g. PBE1PBE/def2SVP You can also meantime add some keywords for facilitating SCF convergence If press ENTER button directly, B3LYP/6-31G* will be employed M062X/6-31G** Input the net charge and spin multiplicity for N electrons state, e.g. 0 1 If press ENTER button directly, 0 1 will be used Generating N.gjf... Generating N+1.gjf... Generating N-1.gjf... Gaussian input files for all states have been generated in current folder Do you want to invoke Gaussian to calculate these .gjf files now to yield .wfn files, and then automatically delete the .gjf and .out files? (y/n) y Running: /home/rbs/Gaussian16/g16/g16 "N.gjf" "N.out" Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx 00002b8e90453767 rdx 0000000000004f2c, rsp 00007ffe4c50d9c8, rbp 00007ffe4c50df40 rsi 000000000000000b, rdi 0000000000004f2c, r8 0000000000000020 r9 0000000000000401, r10 000000000000022d, r11 0000000000000202 r12 00007ffe4c50df88, r13 0000000000000000, r14 0000000000000000 r15 00000000000003e6 /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390) [0x2b8e8ff09390] /lib/x86_64-linux-gnu/libc.so.6(kill+0x7) [0x2b8e90453767] /home/rbs/Gaussian16//g16/l301.exe() [0x633ec9] /home/rbs/Gaussian16//g16/l301.exe() [0x653a5a] /home/rbs/Gaussian16//g16/l301.exe() [0x6d6abb] /home/rbs/Gaussian16//g16/l301.exe() [0x6828cf] /home/rbs/Gaussian16//g16/l301.exe() [0x4bb38c] /home/rbs/Gaussian16//g16/l301.exe() [0x458b63] /home/rbs/Gaussian16//g16/l301.exe() [0x41d8bf] /home/rbs/Gaussian16//g16/l301.exe() [0x40e2fb] /home/rbs/Gaussian16//g16/l301.exe() [0x40bd2b] /home/rbs/Gaussian16//g16/l301.exe() [0x40bc34] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0) [0x2b8e9043e830] /home/rbs/Gaussian16//g16/l301.exe() [0x4063a9] Aborted (core dumped) Done! Running: /home/rbs/Gaussian16/g16/g16 "N+1.gjf" "N+1.out" Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx 00002ba6fb20c767 rdx 0000000000004f31, rsp 00007ffdf652a858, rbp 00007ffdf652add0 rsi 000000000000000b, rdi 0000000000004f31, r8 0000000000000020 r9 0000000000000401, r10 000000000000022d, r11 0000000000000202 r12 00007ffdf652ae18, r13 0000000000000000, r14 0000000000000000 r15 00000000000003e6 /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390) [0x2ba6facc2390] /lib/x86_64-linux-gnu/libc.so.6(kill+0x7) [0x2ba6fb20c767] /home/rbs/Gaussian16//g16/l301.exe() [0x633ec9] /home/rbs/Gaussian16//g16/l301.exe() [0x653a5a] /home/rbs/Gaussian16//g16/l301.exe() [0x6d6abb] /home/rbs/Gaussian16//g16/l301.exe() [0x6828cf] /home/rbs/Gaussian16//g16/l301.exe() [0x4bb38c] /home/rbs/Gaussian16//g16/l301.exe() [0x458b63] /home/rbs/Gaussian16//g16/l301.exe() [0x41d8bf] /home/rbs/Gaussian16//g16/l301.exe() [0x40e2fb] /home/rbs/Gaussian16//g16/l301.exe() [0x40bd2b] /home/rbs/Gaussian16//g16/l301.exe() [0x40bc34] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0) [0x2ba6fb1f7830] /home/rbs/Gaussian16//g16/l301.exe() [0x4063a9] Aborted (core dumped) Done! Running: /home/rbs/Gaussian16/g16/g16 "N-1.gjf" "N-1.out" Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx 00002b0064419767 rdx 0000000000004f36, rsp 00007ffc01070218, rbp 00007ffc01070790 rsi 000000000000000b, rdi 0000000000004f36, r8 0000000000000020 r9 0000000000000401, r10 000000000000022d, r11 0000000000000206 r12 00007ffc010707d8, r13 0000000000000000, r14 0000000000000000 r15 00000000000003e6 /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390) [0x2b0063ecf390] /lib/x86_64-linux-gnu/libc.so.6(kill+0x7) [0x2b0064419767] /home/rbs/Gaussian16//g16/l301.exe() [0x633ec9] /home/rbs/Gaussian16//g16/l301.exe() [0x653a5a] /home/rbs/Gaussian16//g16/l301.exe() [0x6d6abb] /home/rbs/Gaussian16//g16/l301.exe() [0x6828cf] /home/rbs/Gaussian16//g16/l301.exe() [0x4bb38c] /home/rbs/Gaussian16//g16/l301.exe() [0x458b63] /home/rbs/Gaussian16//g16/l301.exe() [0x41d8bf] /home/rbs/Gaussian16//g16/l301.exe() [0x40e2fb] /home/rbs/Gaussian16//g16/l301.exe() [0x40bd2b] /home/rbs/Gaussian16//g16/l301.exe() [0x40bc34] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0) [0x2b0064404830] /home/rbs/Gaussian16//g16/l301.exe() [0x4063a9] Aborted (core dumped) Done! Deleting N.gjf N+1.gjf N-1.gjf Deleting N.out N+1.out N-1.out Now current folder should contain N.wfn, N+1.wfn and N-1.wfn ---- Calculate various quantities in conceptual density functional theory ---- 0 Return 1 Generate .wfn files for N, N+1, N-1 electrons states 2 Calculate various quantitative indices 3 Calculate grid data of Fukui function and dual descriptor 2 Error: To use this function, N.wfn, N+1.wfn and N-1.wfn must all be presented in current folder! Press ENTER button to cancel current analysis