-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathoutput_multicenter_sigma
178 lines (166 loc) · 8.05 KB
/
output_multicenter_sigma
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
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: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( The number of threads: 12 Current date: 2020-01-06 Time: 22:47:20 )
Please wait...
Loading various information of the wavefunction
The highest angular moment basis functions is F
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: 94.0000 47.0000 47.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 24, Basis functions: 560, GTFs: 898
Total energy: -564.123900137276 Hartree, Virial ratio: 2.00699811
This is a restricted single-determinant wavefunction
Orbitals from 1 to 47 are occupied
Title line of this file: pvtz_anthraceneBN
Loaded pvtz_anthraceneBN.fchk successfully!
Formula: H10 B7 N7
Molecule weight: 183.80330
************ 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)
============ 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
Choose current situation:
-1: Orbitals are in localized form (e.g. LMO, NBO)
0: Orbitals are in delocalized form (e.g. MO, natural orbital, NTO). The system must be exactly planar
This system is expected to be in XY plane
Expected pi orbitals, occupation numbers and orbital energies (eV):
35 2.000000 -10.910518
45 2.000000 -7.880424
46 2.000000 -7.607230
47 2.000000 -7.041986
48 0.000000 -0.408736
49 0.000000 0.169143
52 0.000000 0.766644
59 0.000000 2.531166
Total number of pi orbitals: 8
Total number of electrons in pi orbitals: 8.000000
Total number of inner electrons: 28
How to deal with these orbitals?
0 Do nothing
1 Set occupation number of these pi orbitals to zero
2 Set occupation number of all other orbitals to zero
3 Set occupation number of valence pi orbitals to zero
4 Set occupation number of all except for valence pi orbitals to zero
Done!
Updating density matrix...
Density matrix has been updated
============ 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
************ 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)
================ Bond order analysis ===============
-1 Define fragment 1 and 2 for option 1,3,4,7,8 (to be defined)
0 Return
1 Mayer bond order analysis
2 Multicenter bond order analysis (up to 12 centers)
-2 Multicenter bond order analysis in NAO basis (up to 12 centers)
3 Wiberg bond order analysis in Lowdin orthogonalized basis
4 Mulliken bond order analysis
5 Decompose Mulliken bond order between two atoms to orbital contributions
6 Orbital occupancy-perturbed Mayer bond order
7 Fuzzy bond order analysis (FBO)
8 Laplacian bond order (LBO)
9 Decompose Wiberg bond order in NAO basis as atomic orbital pair contribution
Please wait...
Input atom indices, e.g. 3,4,7,8,10 (2~12 centers)
Input -3/-4/-5/-6 can search all possible three/four/five/six-center bonds
Input 0 can return to upper level menu
Input magnitude threshold for printing bond orders, e.g. 0.03
Note: The search may be not exhaustive. Please wait...