%Chk=Ca402-6-17.chk
%NProcShared=40
#P B3LYP 6-31G* SCF(MaxCycle=300)
# Symmetry=None Opt(MaxCyc=300)
Title
-2 1
P 3.811 3.079 -5.773
O 2.555 2.239 -5.627
O 4.050 3.626 -7.139
O 4.065 4.076 -4.659
P 5.890 1.521 -4.441
O 6.117 0.053 -4.614
O 5.274 2.003 -3.169
O 5.036 2.018 -5.714
P 8.421 2.645 -3.740
O 8.243 4.054 -3.252
O 8.658 1.569 -2.735
O 7.254 2.295 -4.764
O 9.679 2.809 -4.698
C 10.143 1.800 -5.587
H 10.981 1.298 -5.151
H 9.359 1.095 -5.767
CA -1 3.936 3.622 -2.334
O -1 2.752 5.467 -1.569
O -1 5.433 3.312 -0.270
O -1 2.822 2.095 -0.617
O -1 1.474 2.720 -3.278
O -1 5.958 5.376 -2.609
H 3.361 1.567 -0.023
H 1.864 2.049 -0.565
H 6.388 3.326 -0.363
H 5.037 3.182 0.595
H 1.439 2.057 -3.972
H 0.660 3.072 -2.910
H 3.222 6.240 -1.248
H 1.792 5.457 -1.573
H 6.867 5.072 -2.561
H 5.770 6.306 -2.755
H 10.438 2.248 -6.513
from http://muchong.com/t-8756616-1-pid-4 and gaussian16 manual book (Gaussian 16 Users Reference 09 November 2017) page 249
1. 通过高斯view找到你要转动的哪个角度，看看是哪几个原子之间的二面角：比如说为第77号21号1号11号的二面角。-161.69311为初始的二面角。
2：那么表投就这样写：#p opt=modredundant B3LYP/6-31g* ...........
在输入文件的末尾加上： D 77 21 1 11 -161.69311 S 9 20.0 意思是：D是dihedral 二面角，应该可省略， S为scan扫描，9 为步数。20为步长。也就是说，从-161.69311开始，每隔20度，做一次优化，一共做了9次
3 eg.
%chk=test.chk
%mem=2000MB
%NProcShared=24
#p opt=modredundant B3LYP/6-31g*
tile
0 1
N
C 1 1.42182339
C 2 1.41187693 1 108.55046268
C 2 1.39732515 1 131.13987479 3 -177.31353020 0
C 3 1.39505464 2 120.61294909 1 -179.02190081 0
C 4 1.39291131 2 118.11991600 1 177.93272519 0
H 4 1.07960679 2 121.12765296 1 -1.49950297 0
C 5 1.40063869 3 120.09363495 2 0.72771633 0
H 5 1.08632591 3 119.86964238 2 -177.99781868 0
H 6 1.08620200 4 118.36116394 2 -178.30693988 0
C 1 1.42316809 2 107.95367792 4 -177.66632680 0
C 11 1.39773374 1 130.75238984 2 -177.47912075 0
C 11 1.41348402 1 108.39791969 2 -0.19859891 0
C 12 1.39550606 11 117.90611901 1 177.85827315 0
H 12 1.07945426 11 121.03899554 1 -2.24183509 0
C 13 1.39734584 11 120.34077346 1 -178.71538008 0
C 16 1.39171268 13 119.05405080 11 0.49609107 0
H 14 1.08665134 12 118.71639877 11 179.89565304 0
H 16 1.08667774 13 120.25920879 11 -179.95716843 0
H 17 1.08635764 16 119.96701143 13 -179.99164538 0
C 1 1.38859868 2 125.95852057 4 2.58039812 0
C 21 2.26466521 1 149.95522655 2 -161.70024141 0
C 21 2.26474372 1 149.87452673 2 18.33190511 0
C 8 1.48517534 5 121.10278398 3 -179.81249205 0
C 24 1.40065804 8 120.85847741 5 141.90910954 0
C 24 1.41480731 8 120.53264236 5 -37.75523727 0
C 25 1.39715394 24 120.16878268 8 179.96330807 0
H 25 1.08649711 24 119.81771191 8 -1.94007934 0
C 26 1.39075858 24 122.43301328 8 179.92197397 0
H 26 1.08612543 24 118.84637431 8 -1.61353609 0
C 29 1.39715482 26 117.95828052 24 0.37693719 0
H 29 1.08496473 26 120.66445278 24 -179.98606977 0
N 31 1.39852652 29 129.81601119 26 -178.84668073 0
C 33 1.40043451 31 108.29932110 29 178.04834231 0
C 34 1.41837810 33 108.97988675 31 0.06005001 0
C 34 1.39753910 33 129.41959510 31 178.30250415 0
C 35 1.39966721 34 119.52663070 33 179.40243178 0
C 36 1.39330735 34 117.71693790 33 -179.00524758 0
H 36 1.08495400 34 121.27112064 33 0.68667418 0
C 37 1.39184035 35 119.16190218 34 -0.31417692 0
H 37 1.08693310 35 120.33926028 34 179.92154911 0
H 38 1.08669867 36 119.07709229 34 -179.89813070 0
H 40 1.08627549 37 119.84319096 35 179.89500738 0
C 33 1.42121087 31 125.82842355 29 -1.40761080 0
C 44 1.40076718 33 120.11550497 31 123.98160334 0
C 44 1.40069693 33 120.10836674 31 -55.98314800 0
C 45 1.39461717 44 119.92600860 33 179.56884420 0
H 45 1.08552833 44 119.41365541 33 -1.08442949 0
C 46 1.39473885 44 119.92014470 33 179.47035114 0
H 46 1.08555961 44 119.41460171 33 -1.24143809 0
C 49 1.39622804 46 120.35207466 44 0.96911948 0
H 47 1.08657783 45 119.50691503 44 -179.90195456 0
H 49 1.08656821 46 119.50280175 44 -179.88839640 0
H 51 1.08631380 49 120.16536404 46 179.51704600 0
C 22 1.48262325 21 149.97021600 1 1.13350816 0
C 55 1.40365757 22 120.23797060 21 -172.11281891 0
C 55 1.40404417 22 120.50921697 21 8.02845219 0
C 56 1.39264233 55 120.29346431 22 179.69062639 0
H 56 1.08404915 55 118.85278810 22 0.02044172 0
C 57 1.39267236 55 120.27967616 22 -179.95674400 0
H 57 1.08429200 55 119.07035143 22 0.86101545 0
C 58 1.39706375 56 120.15478512 55 0.36554585 0
H 58 1.08661813 56 119.76156474 55 -179.64086211 0
H 60 1.08659700 57 119.75001694 55 -179.68066487 0
H 62 1.08685556 58 120.07824147 56 179.85561201 0
C 23 1.48260564 21 149.98066130 1 1.08627660 0
C 66 1.40401950 23 120.50953694 21 7.79234781 0
C 66 1.40366355 23 120.23619696 21 -172.37015748 0
C 67 1.39268231 66 120.28010860 23 -179.98970523 0
H 67 1.08427907 66 119.07167858 23 0.83730467 0
C 68 1.39264933 66 120.29049493 23 179.74289390 0
H 68 1.08405171 66 118.85235902 23 0.07710336 0
C 71 1.39704887 68 120.15691393 66 0.33777514 0
H 69 1.08658976 67 119.75229600 66 -179.68664096 0
H 71 1.08661910 68 119.76094706 66 -179.65183209 0
H 73 1.08684794 71 120.07648837 68 179.87316490 0
N 21 1.33969060 1 117.52172574 2 18.01645212 0
N 21 1.33960525 1 117.59853917 2 -161.95558389 0
N 22 1.34186134 21 92.14009672 1 -179.96112094 0
D 77 21 1 11 -161.69311 S 9 20.0
Geometry Specification & Modification Options
ModRedundant
Except for any case when it is combined with the GIC option (see below), the ModRedundant option
will add, delete, or modify redundant internal coordinate definitions (including scan and constraint infor-
mation) before performing the calculation. This option requires a separate input section following the
geometry specification. AddRedundant is synonymous with ModRedundant.
This option may be used for job types other than optimizations. It may also be combined with NGeom,
Check or AllCheck to retrieve and modify an internal coordinate definition from a checkpoint file.
When used with Check, or NGeom, two input sections will be read: the first contains the charge and multi-
plicity, and the second contains alterations to the retrieved internal coordinate definition. When combined
with the AllCheck option, only the internal coordinate definition modifications input is needed.
Lines in a ModRedundant input section use the following syntax:
[Type] N1 [N2 [N3 [N4]]] [A | F]
[Type] N1 [N2 [N3 [N4]]] B
[Type] N1 [N2 [N3 [N4]]] K | R
[Type] N1 [N2 [N3 [N4]]] D
[Type] N1 [N2 [N3 [N4]]] H diag-elem
[Type] N1 [N2 [N3 [N4]]] S nsteps stepsize
N1, N2, N3, and N4 are atom numbers or wildcards (discussed below). Atom numbering begins at 1, and
any dummy atoms are not counted.
The atom numbers are followed by a one-character code letter indicating the coordinate modification
to be performed; the action code is sometimes followed by additional required parameters as indicated
above. If no action code is included, the default action is to add the specified coordinate. These are the
available action codes:
A Activate the coordinate for optimization if it has been frozen.
F Freeze the coordinate in the optimization.
B Add the coordinate and build all related coordinates.
K Remove the coordinate and kill all related coordinates containing this coordinate.
R Remove the coordinate from the definition list (but not the related coordinates).
D Calculate numerical second derivatives for the row and column of the initial Hessian for
this coordinate.
H Change the diagonal element for this coordinate in the initial Hessian to diag-elem.
S Perform a relaxed potential energy surface scan. Increment the coordinate by stepsize a
total of nsteps times, performing an optimization from each resulting starting geometry.
An asterisk (*) in the place of an atom number indicates a wildcard. Here are some examples of wildcard
use:
* All atoms specified by Cartesian coordinates.
* * All defined bonds.
3 * All defined bonds with atom 3.
* * * All defined valence angles.
* 4 * All defined valence angles around atom 4.
* * * * All defined dihedral angles.
* 3 4 * All defined dihedral angles around the bond connecting atoms 3 and 4.
By default, the coordinate type is determined from the number of atoms specified: Cartesian coordi-
nates for 1 atom, bond stretch for 2 atoms, valence angle for 3 atoms, and dihedral angle for 4 atoms.
Optionally, type can be used to designate these and additional coordinate types:
X Cartesian coordinates.
B Bond length.
A Valence angle.
D Dihedral angle.
L Linear bend specified by three atoms (if N4 is -1) or by four atoms, where the fourth atom is used to determine the 2 orthogonal directions of the linear bend.
See the examples under the Opt keyword for illustrations of the use of ModRedundant.
EG.
# HF/6-31G(d) Opt=ModRedun Test
Opt job
0,1
C1 0.000 0.000 0.000
C2 0.000 0.000 1.505
O3 1.047 0.000 -0.651
H4 -1.000 -0.006 -0.484
H5 -0.735 0.755 1.898
H6 -0.295 -1.024 1.866
O7 1.242 0.364 2.065
H8 1.938 -0.001 1.499
3 8 Adds hydrogen bond (but not angles or dihedrals).
2 1 3 Adds C-C-O angle.